/21H2O/21-agua-BF3/Neutral/gas CONF4

JOB |

Atomic coordinates [Å]

67
/21H2O/21-agua-BF3/Neutral/gas CONF4_orca
B	0.138918	-0.377429	1.885397
F	-0.792741	-1.434803	1.670299
F	-0.531629	0.661876	2.534078
F	1.150365	-0.873647	2.724686
O	0.666612	0.094075	0.619018
H	1.456363	-0.427248	0.340801
H	2.538076	-0.167360	-3.043147
H	-3.657309	-0.305847	0.792888
H	-0.611767	-5.054853	-0.485158
H	1.174833	3.224699	1.023266
O	2.530867	0.853795	-3.198001
H	1.529385	1.174425	-3.355681
O	3.585768	1.974362	-1.153597
H	4.150963	1.393114	-0.620040
H	2.949237	1.317978	-2.392218
H	2.967872	2.366077	-0.507790
O	-0.573833	-4.174076	-0.107243
H	-1.422403	-4.043119	0.384540
O	-3.216812	-1.075225	0.377699
H	-2.304193	-1.047573	0.703102
O	1.864766	2.544937	0.948333
H	1.378918	1.700979	0.834069
O	-0.575189	3.998110	0.808968
H	-1.246821	3.667879	1.471913
H	-0.738549	4.933643	0.678130
O	-4.192941	1.408589	1.119442
H	-5.100421	1.596176	1.366022
H	-4.069874	1.747694	0.180511
O	2.803191	-1.468101	-0.046478
H	2.589224	-2.281215	0.470193
H	3.598427	-1.040502	0.331074
O	4.726139	0.203087	0.848871
H	5.652177	0.054522	1.047769
H	4.312998	0.607733	1.660260
O	-2.870566	-3.764640	1.212632
H	-2.612521	-3.602451	2.124342
H	-3.228086	-2.911042	0.910005
O	-2.287306	2.946310	2.483589
H	-1.743162	2.249583	2.867476
H	-3.003761	2.462655	2.030384
O	3.431876	1.293149	2.858978
H	2.801554	0.639828	3.180869
H	2.887901	1.929791	2.356673
O	-1.363128	-0.609441	-3.843701
H	-2.252234	-0.474962	-3.485467
H	-0.965728	-1.237648	-3.219404
O	2.478882	-1.619816	-2.696293
H	2.780108	-1.667699	-1.761513
H	1.546651	-1.883750	-2.619567
O	1.847779	-3.543345	1.369458
H	1.547072	-3.042000	2.133399
H	1.035910	-3.808298	0.907524
O	-3.761684	-0.530350	-2.248610
H	-4.506039	-1.074279	-2.512151
H	-3.497291	-0.831306	-1.352417
O	-0.917338	2.078815	-1.058890
H	-0.752839	2.867328	-0.496723
H	-0.546941	1.336221	-0.559161
O	-3.703399	2.116163	-1.313803
H	-3.893417	1.320613	-1.837142
H	-2.728506	2.164420	-1.303974
O	0.187628	1.540254	-3.533073
H	-0.395219	0.772614	-3.768103
H	-0.190197	1.897751	-2.707296
O	-0.185275	-1.984496	-1.711347
H	-0.345869	-2.823390	-1.233819
H	-0.079454	-1.322115	-1.020032

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	O5	1.450687
B1	F4	1.404871
B1	F3	1.396630
B1	F2	1.425586
O5	H6	0.986351
H7	O11	1.032855
H8	O19	0.978960
H9	O17	0.959180
H10	O21	0.971442
O11	H15	1.019699
O11	H12	1.063312
O13	H16	0.975860
O13	H14	0.970555
O17	H18	0.989480
O19	H20	0.969291
O21	H22	0.980495
O23	H25	0.958659
O23	H24	0.999819
O26	H27	0.958911
O26	H28	1.005847
O29	H31	0.978666
O29	H30	0.986856
O32	H34	0.996381
O32	H33	0.958738
O35	H36	0.961305
O35	H37	0.973670
O38	H39	0.963790
O38	H40	0.976025
O41	H43	0.976490
O41	H42	0.963197
O44	H46	0.970730
O44	H45	0.967949
O47	H49	0.971907
O47	H48	0.983282
O50	H51	0.961965
O50	H52	0.970935
O53	H55	0.981652
O53	H54	0.958841
O56	H58	0.968694
O56	H57	0.982265
O59	H61	0.976136
O59	H60	0.971025
O62	H64	0.975942
O62	H63	0.992079
O65	H66	0.978553
O65	H67	0.963257

Total SCF energy

	Value	Units
Total Energy	-1926.03152659	Eh
Nuclear Repulsion	3434.40928768	Eh
Electronic Energy	-5360.44081427	Eh
One Electron Energy	-9517.19321780	Eh
Two Electron Energy	4156.75240353	Eh
Potential Energy	-3840.14861206	Eh
Kinetic Energy	1914.11708548	Eh
Virial Ratio	2.00622451

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.97305	1.06733	-1.90572
y	3.78889	-4.58968	-0.80079
z	-18.55370	19.72887	1.17517
μ [Debye]			6.04395

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1926.03152659	Eh
Dispersion correction	-0.03506248	Eh
Final Single Point Energy	-1925.82171487	Eh
Nuclear Repulsion	3434.40928768	Eh

JOB |

Atomic coordinates [Å]

67
/21H2O/21-agua-BF3/Neutral/gas CONF4_orca
B	0.138595	-0.376127	1.881647
F	-0.790657	-1.436042	1.666390
F	-0.533319	0.664322	2.527585
F	1.150926	-0.868674	2.723260
O	0.662926	0.094764	0.613691
H	1.453912	-0.425529	0.335929
H	2.538559	-0.166796	-3.041960
H	-3.657609	-0.303814	0.792087
H	-0.613949	-5.056718	-0.486099
H	1.174181	3.223737	1.025281
O	2.531238	0.853842	-3.197253
H	1.530029	1.173280	-3.356332
O	3.586122	1.973499	-1.153274
H	4.150852	1.391307	-0.620241
H	2.948486	1.318536	-2.391720
H	2.969392	2.366438	-0.506428
O	-0.573508	-4.176360	-0.106895
H	-1.422964	-4.043073	0.383097
O	-3.218581	-1.076180	0.380041
H	-2.305090	-1.048334	0.705381
O	1.864793	2.545044	0.948303
H	1.379978	1.699706	0.842605
O	-0.572746	3.999763	0.812031
H	-1.257013	3.669047	1.461707
H	-0.736211	4.934897	0.676936
O	-4.191863	1.411262	1.120593
H	-5.100016	1.594975	1.369742
H	-4.076836	1.739440	0.176448
O	2.802381	-1.466738	-0.047436
H	2.587700	-2.279837	0.469101
H	3.596384	-1.038388	0.332075
O	4.726069	0.202764	0.849863
H	5.652004	0.052576	1.047890
H	4.314131	0.607856	1.661576
O	-2.869489	-3.763839	1.213433
H	-2.616742	-3.602746	2.126205
H	-3.228147	-2.911636	0.910575
O	-2.283890	2.945830	2.484894
H	-1.739586	2.248568	2.866582
H	-3.002207	2.462188	2.034709
O	3.432338	1.293161	2.858908
H	2.801019	0.640499	3.179530
H	2.889583	1.932138	2.358732
O	-1.362523	-0.610005	-3.843482
H	-2.251907	-0.475165	-3.486228
H	-0.966647	-1.238926	-3.218993
O	2.479879	-1.619133	-2.697267
H	2.779857	-1.666931	-1.762205
H	1.548430	-1.885536	-2.623559
O	1.848241	-3.542891	1.368364
H	1.549821	-3.044735	2.135175
H	1.034579	-3.804452	0.907374
O	-3.761521	-0.530619	-2.248230
H	-4.504995	-1.075562	-2.511655
H	-3.497295	-0.830339	-1.351511
O	-0.914693	2.079023	-1.057947
H	-0.754439	2.867590	-0.494194
H	-0.547560	1.336083	-0.556526
O	-3.701521	2.117530	-1.312944
H	-3.893201	1.322247	-1.836379
H	-2.726358	2.164336	-1.303408
O	0.189000	1.539487	-3.532016
H	-0.394982	0.772484	-3.766845
H	-0.188453	1.897409	-2.706080
O	-0.183940	-1.986136	-1.711745
H	-0.346723	-2.824416	-1.233517
H	-0.078201	-1.322778	-1.020679

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	O5	1.450646
B1	F4	1.405606
B1	F3	1.396867
B1	F2	1.425926
O5	H6	0.986669
H7	O11	1.032410
H8	O19	0.979325
H9	O17	0.959407
H10	O21	0.971337
O11	H15	1.019274
O11	H12	1.062905
O13	H16	0.976303
O13	H14	0.970563
O17	H18	0.989663
O19	H20	0.970097
O21	H22	0.980211
O23	H25	0.958878
O23	H24	0.999837
O26	H27	0.959462
O26	H28	1.006152
O29	H31	0.978751
O29	H30	0.986929
O32	H34	0.996328
O32	H33	0.958711
O35	H36	0.960721
O35	H37	0.972938
O38	H39	0.963393
O38	H40	0.975989
O41	H43	0.976243
O41	H42	0.962980
O44	H46	0.970694
O44	H45	0.967893
O47	H49	0.971597
O47	H48	0.983164
O50	H51	0.961880
O50	H52	0.971067
O53	H55	0.981709
O53	H54	0.958702
O56	H58	0.968592
O56	H57	0.982515
O59	H61	0.976332
O59	H60	0.971185
O62	H64	0.976089
O62	H63	0.992206
O65	H66	0.978731
O65	H67	0.963741

Total SCF energy

	Value	Units
Total Energy	-1926.03161431	Eh
Nuclear Repulsion	3434.72679903	Eh
Electronic Energy	-5360.75841334	Eh
One Electron Energy	-9517.84155442	Eh
Two Electron Energy	4157.08314108	Eh
Potential Energy	-3840.14645070	Eh
Kinetic Energy	1914.11483639	Eh
Virial Ratio	2.00622574

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.00253	1.07506	-1.92746
y	3.76098	-4.57461	-0.81364
z	-18.51731	19.69657	1.17926
μ [Debye]			6.10443

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1926.03161431	Eh
Dispersion correction	-0.03506695	Eh
Final Single Point Energy	-1925.8217345	Eh
Nuclear Repulsion	3434.72679903	Eh

JOB |

Atomic coordinates [Å]

67
/21H2O/21-agua-BF3/Neutral/gas CONF4_orca
B	0.137954	-0.375360	1.879029
F	-0.789168	-1.437390	1.663655
F	-0.535373	0.665463	2.523251
F	1.150507	-0.865108	2.722681
O	0.660820	0.095496	0.610542
H	1.452487	-0.424108	0.332922
H	2.538776	-0.166159	-3.041630
H	-3.657755	-0.304153	0.793581
H	-0.616043	-5.058084	-0.485728
H	1.172867	3.224170	1.025874
O	2.531633	0.854287	-3.196704
H	1.530440	1.173562	-3.354939
O	3.585888	1.973221	-1.152231
H	4.150463	1.390604	-0.619507
H	2.949539	1.318832	-2.391692
H	2.968718	2.365547	-0.505057
O	-0.574014	-4.177501	-0.106929
H	-1.422356	-4.043359	0.384899
O	-3.219202	-1.076847	0.381337
H	-2.305374	-1.049312	0.706959
O	1.864174	2.546003	0.950654
H	1.380375	1.700984	0.840581
O	-0.574518	4.000608	0.810229
H	-1.250748	3.670147	1.468163
H	-0.738572	4.936028	0.677292
O	-4.192829	1.409169	1.120679
H	-5.101132	1.594945	1.368611
H	-4.072568	1.744653	0.179694
O	2.801506	-1.465371	-0.048285
H	2.586446	-2.278294	0.468434
H	3.595104	-1.036790	0.331953
O	4.725832	0.202199	0.850899
H	5.651673	0.050595	1.048228
H	4.314888	0.608170	1.662665
O	-2.869716	-3.763864	1.213585
H	-2.620148	-3.604177	2.127200
H	-3.228585	-2.912083	0.911007
O	-2.283805	2.946289	2.483676
H	-1.738792	2.249257	2.864445
H	-3.001125	2.461883	2.032830
O	3.433106	1.293062	2.859718
H	2.800718	0.640801	3.178754
H	2.891686	1.933907	2.360798
O	-1.362409	-0.610440	-3.843599
H	-2.251657	-0.475123	-3.486331
H	-0.967052	-1.239670	-3.219095
O	2.481012	-1.618604	-2.698216
H	2.779864	-1.666231	-1.762851
H	1.550095	-1.886769	-2.626816
O	1.848636	-3.542457	1.367034
H	1.551297	-3.047074	2.136008
H	1.034045	-3.802761	0.906757
O	-3.761764	-0.531310	-2.247552
H	-4.504334	-1.077211	-2.511298
H	-3.497174	-0.831094	-1.350994
O	-0.915378	2.078172	-1.057480
H	-0.753541	2.867133	-0.494713
H	-0.546749	1.335504	-0.556751
O	-3.702118	2.117048	-1.312107
H	-3.893975	1.321926	-1.835735
H	-2.726818	2.164297	-1.303238
O	0.189746	1.538818	-3.531062
H	-0.394072	0.771637	-3.765896
H	-0.187790	1.896487	-2.704943
O	-0.183960	-1.987570	-1.712691
H	-0.346089	-2.825748	-1.233980
H	-0.077567	-1.323716	-1.021882

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	O5	1.450570
B1	F4	1.406010
B1	F3	1.397034
B1	F2	1.426131
O5	H6	0.986812
H7	O11	1.032187
H8	O19	0.979454
H9	O17	0.959522
H10	O21	0.971326
O11	H15	1.019064
O11	H12	1.062715
O13	H16	0.976551
O13	H14	0.970558
O17	H18	0.989734
O19	H20	0.970500
O21	H22	0.979916
O23	H25	0.958956
O23	H24	0.999684
O26	H27	0.959686
O26	H28	1.006213
O29	H31	0.978806
O29	H30	0.986962
O32	H34	0.996319
O32	H33	0.958699
O35	H36	0.960456
O35	H37	0.972559
O38	H39	0.963264
O38	H40	0.975940
O41	H43	0.976084
O41	H42	0.962883
O44	H46	0.970692
O44	H45	0.967839
O47	H49	0.971399
O47	H48	0.983101
O50	H51	0.961840
O50	H52	0.971170
O53	H55	0.981679
O53	H54	0.958634
O56	H58	0.968593
O56	H57	0.982526
O59	H61	0.976484
O59	H60	0.971192
O62	H64	0.976183
O62	H63	0.992249
O65	H66	0.978771
O65	H67	0.963970

Total SCF energy

	Value	Units
Total Energy	-1926.03162384	Eh
Nuclear Repulsion	3434.85243397	Eh
Electronic Energy	-5360.88405782	Eh
One Electron Energy	-9518.10028965	Eh
Two Electron Energy	4157.21623183	Eh
Potential Energy	-3840.14495189	Eh
Kinetic Energy	1914.11332805	Eh
Virial Ratio	2.00622654

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.98468	1.07238	-1.91229
y	3.75573	-4.56673	-0.81101
z	-18.48509	19.67412	1.18903
μ [Debye]			6.08355

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1926.03162384	Eh
Dispersion correction	-0.03506939	Eh
Final Single Point Energy	-1925.82176062	Eh
Nuclear Repulsion	3434.85243397	Eh

JOB |

Atomic coordinates [Å]

67
/21H2O/21-agua-BF3/Neutral/gas CONF4_orca
B	0.136754	-0.374330	1.875446
F	-0.787439	-1.438884	1.659797
F	-0.538969	0.665599	2.518898
F	1.148236	-0.861699	2.721830
O	0.660674	0.097234	0.607748
H	1.451996	-0.422549	0.329831
H	2.540246	-0.165325	-3.042633
H	-3.657911	-0.304060	0.796293
H	-0.617552	-5.059018	-0.483063
H	1.173179	3.227502	1.025476
O	2.532583	0.855365	-3.196127
H	1.530880	1.174004	-3.353699
O	3.585729	1.973213	-1.150021
H	4.150401	1.390985	-0.617023
H	2.950021	1.319098	-2.390529
H	2.968690	2.366039	-0.503163
O	-0.575618	-4.177896	-0.105582
H	-1.423272	-4.043921	0.387355
O	-3.219818	-1.076873	0.383595
H	-2.305888	-1.049742	0.708686
O	1.864235	2.548657	0.953463
H	1.380077	1.705131	0.836143
O	-0.574345	4.002089	0.810272
H	-1.251496	3.671695	1.467510
H	-0.738635	4.937295	0.676367
O	-4.192355	1.408402	1.121531
H	-5.100628	1.593542	1.369560
H	-4.071973	1.744726	0.180753
O	2.800195	-1.463094	-0.049916
H	2.584702	-2.275595	0.467323
H	3.594089	-1.034942	0.330315
O	4.725084	0.201306	0.852381
H	5.650646	0.047244	1.049136
H	4.314722	0.606827	1.664762
O	-2.872267	-3.765170	1.213934
H	-2.624119	-3.607627	2.128356
H	-3.229547	-2.912406	0.911834
O	-2.283046	2.947489	2.483844
H	-1.736914	2.249527	2.861717
H	-3.000639	2.463617	2.032923
O	3.434675	1.293518	2.861843
H	2.801624	0.640967	3.179197
H	2.893953	1.934933	2.363237
O	-1.362205	-0.611065	-3.843762
H	-2.251013	-0.475265	-3.485668
H	-0.966723	-1.240824	-3.219769
O	2.483754	-1.618303	-2.700206
H	2.780533	-1.665626	-1.764151
H	1.553203	-1.887905	-2.631756
O	1.849368	-3.541406	1.364787
H	1.550999	-3.049022	2.135220
H	1.035209	-3.803910	0.904847
O	-3.761692	-0.532366	-2.246037
H	-4.503596	-1.078883	-2.510488
H	-3.497669	-0.832340	-1.349498
O	-0.915511	2.078037	-1.056586
H	-0.751963	2.867201	-0.494801
H	-0.544944	1.335392	-0.556858
O	-3.701716	2.116801	-1.310690
H	-3.893738	1.322285	-1.835002
H	-2.726395	2.163630	-1.301287
O	0.190130	1.537836	-3.529429
H	-0.393096	0.770361	-3.764635
H	-0.187665	1.894878	-2.703079
O	-0.184253	-1.990844	-1.715236
H	-0.346577	-2.828360	-1.235678
H	-0.079365	-1.326063	-1.025238

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	O5	1.450491
B1	F4	1.406055
B1	F3	1.397170
B1	F2	1.426153
O5	H6	0.986713
H7	O11	1.032195
H8	O19	0.979533
H9	O17	0.959493
H10	O21	0.971378
O11	H15	1.018966
O11	H12	1.062906
O13	H16	0.976460
O13	H14	0.970531
O17	H18	0.989673
O19	H20	0.970406
O21	H22	0.979647
O23	H25	0.958922
O23	H24	0.999828
O26	H27	0.959560
O26	H28	1.006315
O29	H31	0.978855
O29	H30	0.986981
O32	H34	0.996397
O32	H33	0.958704
O35	H36	0.960502
O35	H37	0.972687
O38	H39	0.963431
O38	H40	0.975911
O41	H43	0.975911
O41	H42	0.962959
O44	H46	0.970757
O44	H45	0.967808
O47	H48	0.983116
O47	H49	0.971234
O50	H51	0.961786
O50	H52	0.971240
O53	H55	0.981567
O53	H54	0.958664
O56	H58	0.968798
O56	H57	0.982410
O59	H61	0.976490
O59	H60	0.971098
O62	H64	0.976249
O62	H63	0.992216
O65	H66	0.978651
O65	H67	0.963863

Total SCF energy

	Value	Units
Total Energy	-1926.03156837	Eh
Nuclear Repulsion	3434.80003437	Eh
Electronic Energy	-5360.83160274	Eh
One Electron Energy	-9518.00340331	Eh
Two Electron Energy	4157.17180057	Eh
Potential Energy	-3840.14484578	Eh
Kinetic Energy	1914.11327741	Eh
Virial Ratio	2.00622653

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.96998	1.06496	-1.90503
y	3.74091	-4.56028	-0.81937
z	-18.46390	19.64656	1.18266
μ [Debye]			6.06802

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1926.03156837	Eh
Dispersion correction	-0.03506634	Eh
Final Single Point Energy	-1925.82176865	Eh
Nuclear Repulsion	3434.80003437	Eh

JOB |

Atomic coordinates [Å]

67
/21H2O/21-agua-BF3/Neutral/gas CONF4_orca
B	0.134733	-0.371965	1.867235
F	-0.782854	-1.441782	1.649268
F	-0.547649	0.665158	2.508781
F	1.143949	-0.854693	2.719093
O	0.660448	0.101940	0.601395
H	1.450886	-0.418389	0.322179
H	2.544604	-0.163382	-3.044699
H	-3.658147	-0.303670	0.800815
H	-0.621528	-5.061876	-0.477633
H	1.173307	3.234403	1.028031
O	2.534874	0.857763	-3.194904
H	1.531820	1.174423	-3.351309
O	3.586465	1.973100	-1.145737
H	4.150266	1.391206	-0.611493
H	2.950918	1.319976	-2.387993
H	2.971182	2.369716	-0.499889
O	-0.578745	-4.179976	-0.102241
H	-1.426412	-4.044581	0.390111
O	-3.221519	-1.077975	0.388914
H	-2.307130	-1.051248	0.712205
O	1.865017	2.556210	0.954534
H	1.380976	1.712423	0.842307
O	-0.574292	4.005787	0.807710
H	-1.247925	3.675359	1.468967
H	-0.739597	4.940727	0.673820
O	-4.191406	1.406936	1.123849
H	-5.099639	1.590937	1.372022
H	-4.071330	1.743123	0.182786
O	2.796926	-1.458486	-0.054153
H	2.580293	-2.270739	0.463132
H	3.590284	-1.030776	0.328082
O	4.723202	0.198243	0.855780
H	5.648172	0.039499	1.051576
H	4.314792	0.606872	1.667808
O	-2.877559	-3.767869	1.215082
H	-2.633650	-3.615586	2.131647
H	-3.232581	-2.913160	0.914937
O	-2.280812	2.950887	2.482888
H	-1.733163	2.251180	2.856143
H	-2.999240	2.467930	2.032534
O	3.436492	1.294355	2.864956
H	2.801892	0.641909	3.179835
H	2.896875	1.937314	2.367571
O	-1.361266	-0.612593	-3.843483
H	-2.249674	-0.476411	-3.484634
H	-0.966616	-1.245118	-3.221530
O	2.490322	-1.617719	-2.705251
H	2.782241	-1.663961	-1.767524
H	1.560795	-1.891199	-2.643173
O	1.850393	-3.539244	1.359592
H	1.551685	-3.051306	2.132641
H	1.036142	-3.803871	0.900914
O	-3.761023	-0.535025	-2.242775
H	-4.501719	-1.082861	-2.508055
H	-3.498556	-0.834005	-1.345618
O	-0.914239	2.076392	-1.055240
H	-0.752340	2.867113	-0.495558
H	-0.541947	1.335098	-0.554038
O	-3.699995	2.116179	-1.307305
H	-3.893193	1.322630	-1.832307
H	-2.724575	2.161424	-1.297248
O	0.191086	1.535403	-3.525634
H	-0.391756	0.767975	-3.761817
H	-0.187531	1.892146	-2.699394
O	-0.184742	-1.998644	-1.721347
H	-0.348858	-2.834454	-1.239777
H	-0.081773	-1.332175	-1.033033

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	O5	1.450280
B1	F4	1.406131
B1	F3	1.397444
B1	F2	1.426178
O5	H6	0.986659
H7	O11	1.032179
H8	O19	0.979722
H9	O17	0.959425
H10	O21	0.971499
O11	H15	1.018744
O11	H12	1.063416
O13	H16	0.976216
O13	H14	0.970510
O17	H18	0.989587
O19	H20	0.970226
O21	H22	0.979218
O23	H25	0.958835
O23	H24	1.000112
O26	H27	0.959340
O26	H28	1.006499
O29	H31	0.979008
O29	H30	0.987050
O32	H34	0.996577
O32	H33	0.958700
O35	H36	0.960611
O35	H37	0.972962
O38	H39	0.963758
O38	H40	0.975810
O41	H43	0.975692
O41	H42	0.963095
O44	H46	0.970908
O44	H45	0.967774
O47	H48	0.983202
O47	H49	0.970910
O50	H51	0.961725
O50	H52	0.971297
O53	H55	0.981412
O53	H54	0.958712
O56	H58	0.969186
O56	H57	0.982189
O59	H61	0.976521
O59	H60	0.970913
O62	H64	0.976365
O62	H63	0.992186
O65	H66	0.978479
O65	H67	0.963618

Total SCF energy

	Value	Units
Total Energy	-1926.03148450	Eh
Nuclear Repulsion	3434.78922651	Eh
Electronic Energy	-5360.82071100	Eh
One Electron Energy	-9518.00648416	Eh
Two Electron Energy	4157.18577315	Eh
Potential Energy	-3840.14358012	Eh
Kinetic Energy	1914.11209563	Eh
Virial Ratio	2.00622711

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.94996	1.05378	-1.89618
y	3.71689	-4.54692	-0.83003
z	-18.38056	19.57628	1.19572
μ [Debye]			6.07601

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1926.0314845	Eh
Dispersion correction	-0.03505965	Eh
Final Single Point Energy	-1925.82177607	Eh
Nuclear Repulsion	3434.78922651	Eh

JOB |

Atomic coordinates [Å]

67
/21H2O/21-agua-BF3/Neutral/gas CONF4_orca
B	0.135155	-0.371606	1.865003
F	-0.779803	-1.442642	1.642435
F	-0.551606	0.663344	2.505548
F	1.143353	-0.853383	2.718433
O	0.661375	0.106050	0.601309
H	1.450596	-0.414994	0.319146
H	2.547657	-0.161413	-3.045563
H	-3.657722	-0.303631	0.802529
H	-0.625330	-5.065210	-0.474580
H	1.174442	3.238881	1.028253
O	2.535978	0.859789	-3.194151
H	1.531870	1.175111	-3.349064
O	3.587270	1.974092	-1.143527
H	4.149527	1.390961	-0.609042
H	2.952070	1.321342	-2.386983
H	2.971788	2.371623	-0.498407
O	-0.580591	-4.182500	-0.101314
H	-1.427825	-4.044551	0.391138
O	-3.222766	-1.079573	0.391806
H	-2.307613	-1.053385	0.713201
O	1.866730	2.560957	0.957128
H	1.383285	1.717071	0.843139
O	-0.573382	4.008722	0.806718
H	-1.251028	3.678408	1.463865
H	-0.739172	4.943285	0.670643
O	-4.191078	1.406361	1.125984
H	-5.099634	1.590447	1.373179
H	-4.069662	1.742874	0.185232
O	2.794650	-1.456380	-0.057189
H	2.577827	-2.269450	0.458846
H	3.586944	-1.028479	0.327416
O	4.721705	0.197069	0.857099
H	5.646031	0.035176	1.053262
H	4.313684	0.604607	1.669801
O	-2.880531	-3.769006	1.215285
H	-2.639829	-3.620937	2.133362
H	-3.235182	-2.913076	0.918185
O	-2.278736	2.952860	2.482424
H	-1.731329	2.252605	2.854767
H	-2.998709	2.470264	2.034190
O	3.435634	1.293411	2.866243
H	2.798310	0.643010	3.179850
H	2.898399	1.940243	2.371217
O	-1.360862	-0.613732	-3.843107
H	-2.248989	-0.477444	-3.483599
H	-0.966932	-1.248878	-3.223249
O	2.494874	-1.617068	-2.708703
H	2.783157	-1.662583	-1.769734
H	1.566237	-1.893907	-2.650404
O	1.849413	-3.537774	1.356063
H	1.552967	-3.049272	2.129607
H	1.033747	-3.800766	0.899131
O	-3.760388	-0.536873	-2.240825
H	-4.500753	-1.085321	-2.505671
H	-3.498371	-0.834382	-1.342990
O	-0.913221	2.075188	-1.053827
H	-0.751525	2.867106	-0.495791
H	-0.538513	1.335296	-0.552213
O	-3.698547	2.114980	-1.305101
H	-3.892701	1.321681	-1.830065
H	-2.723008	2.159338	-1.295443
O	0.191337	1.533990	-3.522997
H	-0.391270	0.766465	-3.759744
H	-0.187794	1.890770	-2.696903
O	-0.184166	-2.003610	-1.725855
H	-0.350015	-2.838282	-1.242935
H	-0.081346	-1.336381	-1.038372

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	O5	1.449822
B1	F4	1.406028
B1	F3	1.397519
B1	F2	1.426115
O5	H6	0.986900
H7	O11	1.032021
H8	O19	0.979779
H9	O17	0.959430
H10	O21	0.971546
O11	H15	1.018668
O11	H12	1.063795
O13	H16	0.976232
O13	H14	0.970489
O17	H18	0.989618
O19	H20	0.970302
O21	H22	0.979212
O23	H25	0.958859
O23	H24	1.000077
O26	H27	0.959410
O26	H28	1.006478
O29	H31	0.979158
O29	H30	0.987111
O32	H34	0.996520
O32	H33	0.958680
O35	H36	0.960587
O35	H37	0.972966
O38	H39	0.963665
O38	H40	0.975794
O41	H43	0.975738
O41	H42	0.963095
O44	H46	0.970987
O44	H45	0.967776
O47	H48	0.983281
O47	H49	0.970776
O50	H51	0.961709
O50	H52	0.971217
O53	H55	0.981464
O53	H54	0.958686
O56	H58	0.969259
O56	H57	0.982183
O59	H61	0.976595
O59	H60	0.970879
O62	H64	0.976455
O62	H63	0.992257
O65	H66	0.978466
O65	H67	0.963535

Total SCF energy

	Value	Units
Total Energy	-1926.03145174	Eh
Nuclear Repulsion	3434.65132160	Eh
Electronic Energy	-5360.68277334	Eh
One Electron Energy	-9517.73735800	Eh
Two Electron Energy	4157.05458467	Eh
Potential Energy	-3840.14325079	Eh
Kinetic Energy	1914.11179905	Eh
Virial Ratio	2.00622725

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.95684	1.05678	-1.90007
y	3.71768	-4.54887	-0.83120
z	-18.35420	19.54991	1.19571
μ [Debye]			6.08487

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1926.03145174	Eh
Dispersion correction	-0.0350535	Eh
Final Single Point Energy	-1925.82178708	Eh
Nuclear Repulsion	3434.6513216	Eh

JOB |

Atomic coordinates [Å]

67
/21H2O/21-agua-BF3/Neutral/gas CONF4_orca
B	0.136839	-0.371793	1.866459
F	-0.778473	-1.441579	1.639523
F	-0.550860	0.661097	2.508853
F	1.144530	-0.856407	2.718422
O	0.664332	0.110122	0.605269
H	1.451475	-0.412435	0.319802
H	2.549059	-0.159539	-3.046655
H	-3.657678	-0.304410	0.804290
H	-0.627183	-5.067662	-0.472041
H	1.175788	3.242150	1.026921
O	2.535915	0.861571	-3.193883
H	1.531113	1.175619	-3.349220
O	3.587792	1.975081	-1.142746
H	4.149779	1.391456	-0.608531
H	2.951058	1.322704	-2.385938
H	2.973160	2.373808	-0.497415
O	-0.582980	-4.183690	-0.101634
H	-1.430061	-4.045016	0.390704
O	-3.223037	-1.080064	0.392912
H	-2.307356	-1.054173	0.713111
O	1.868254	2.564114	0.959077
H	1.385223	1.720036	0.842681
O	-0.573647	4.011016	0.804046
H	-1.249355	3.680953	1.462919
H	-0.740295	4.945390	0.667517
O	-4.190642	1.407648	1.127774
H	-5.099625	1.590168	1.375033
H	-4.072332	1.738503	0.184808
O	2.793259	-1.456017	-0.059851
H	2.576257	-2.269451	0.455610
H	3.586030	-1.029010	0.324805
O	4.719126	0.196279	0.857871
H	5.643148	0.033925	1.054944
H	4.310853	0.603484	1.670461
O	-2.883306	-3.769607	1.215361
H	-2.642739	-3.623169	2.133566
H	-3.236721	-2.912639	0.919714
O	-2.277890	2.955162	2.481535
H	-1.731047	2.255636	2.855563
H	-2.998129	2.471982	2.034540
O	3.432573	1.292335	2.867339
H	2.793385	0.643181	3.179606
H	2.897747	1.941220	2.372325
O	-1.361300	-0.614507	-3.843152
H	-2.248826	-0.478424	-3.482024
H	-0.966397	-1.250433	-3.224719
O	2.498632	-1.616466	-2.711188
H	2.784337	-1.662092	-1.771365
H	1.570567	-1.895360	-2.654913
O	1.846875	-3.536013	1.353611
H	1.551540	-3.044968	2.126022
H	1.030592	-3.799486	0.898100
O	-3.759606	-0.537947	-2.238972
H	-4.500515	-1.085481	-2.504088
H	-3.498292	-0.835887	-1.340950
O	-0.911912	2.073592	-1.052534
H	-0.749431	2.866629	-0.496344
H	-0.535692	1.335068	-0.550041
O	-3.696604	2.113584	-1.304113
H	-3.891172	1.320443	-1.829290
H	-2.721030	2.157015	-1.294107
O	0.190890	1.533301	-3.521632
H	-0.391127	0.765189	-3.758346
H	-0.187733	1.889307	-2.694923
O	-0.182103	-2.006918	-1.729049
H	-0.348632	-2.841448	-1.246195
H	-0.080295	-1.339876	-1.041322

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	O5	1.449514
B1	F4	1.405750
B1	F3	1.397305
B1	F2	1.426092
O5	H6	0.986991
H7	O11	1.031753
H8	O19	0.979686
H9	O17	0.959459
H10	O21	0.971517
O11	H15	1.018706
O11	H12	1.064135
O13	H16	0.976324
O13	H14	0.970481
O17	H18	0.989532
O19	H20	0.970397
O21	H22	0.979456
O23	H25	0.958888
O23	H24	0.999818
O26	H27	0.959531
O26	H28	1.006304
O29	H31	0.979174
O29	H30	0.987150
O32	H34	0.996396
O32	H33	0.958652
O35	H36	0.960425
O35	H37	0.972987
O38	H39	0.963468
O38	H40	0.975711
O41	H43	0.975771
O41	H42	0.963054
O44	H46	0.970984
O44	H45	0.967799
O47	H48	0.983350
O47	H49	0.970697
O50	H51	0.961752
O50	H52	0.971198
O53	H55	0.981579
O53	H54	0.958659
O56	H58	0.969257
O56	H57	0.982169
O59	H61	0.976592
O59	H60	0.970948
O62	H64	0.976495
O62	H63	0.992357
O65	H66	0.978427
O65	H67	0.963472

Total SCF energy

	Value	Units
Total Energy	-1926.03142703	Eh
Nuclear Repulsion	3434.46533534	Eh
Electronic Energy	-5360.49676237	Eh
One Electron Energy	-9517.36371271	Eh
Two Electron Energy	4156.86695035	Eh
Potential Energy	-3840.14498783	Eh
Kinetic Energy	1914.11356080	Eh
Virial Ratio	2.00622631

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.97166	1.06725	-1.90441
y	3.72002	-4.55640	-0.83638
z	-18.36475	19.55532	1.19057
μ [Debye]			6.09171

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1926.03142703	Eh
Dispersion correction	-0.03504746	Eh
Final Single Point Energy	-1925.82179179	Eh
Nuclear Repulsion	3434.46533534	Eh

JOB |

Atomic coordinates [Å]

67
/21H2O/21-agua-BF3/Neutral/gas CONF4_orca
B	0.138635	-0.370922	1.867642
F	-0.777130	-1.439828	1.637217
F	-0.548830	0.659583	2.513433
F	1.145946	-0.859235	2.717783
O	0.667828	0.114877	0.608719
H	1.452592	-0.409502	0.320476
H	2.550201	-0.157307	-3.048428
H	-3.657891	-0.306359	0.806752
H	-0.628735	-5.070143	-0.469313
H	1.177704	3.245445	1.026766
O	2.535491	0.863650	-3.193938
H	1.529822	1.176750	-3.348204
O	3.588136	1.976027	-1.142497
H	4.149919	1.392310	-0.608194
H	2.951224	1.324165	-2.385942
H	2.974676	2.376352	-0.496984
O	-0.586149	-4.184665	-0.102237
H	-1.433215	-4.046044	0.389821
O	-3.222535	-1.080676	0.394009
H	-2.306541	-1.054128	0.713549
O	1.869827	2.567180	0.959491
H	1.386652	1.722454	0.846300
O	-0.573073	4.013327	0.801959
H	-1.250291	3.683400	1.459030
H	-0.741005	4.947180	0.663141
O	-4.191039	1.407174	1.129532
H	-5.100283	1.591351	1.374719
H	-4.068983	1.741159	0.188372
O	2.792106	-1.455969	-0.063341
H	2.573839	-2.269199	0.452021
H	3.585048	-1.029915	0.321971
O	4.715786	0.195754	0.858640
H	5.639398	0.033089	1.057406
H	4.306278	0.601643	1.671180
O	-2.886412	-3.770283	1.215481
H	-2.645915	-3.624970	2.133776
H	-3.238177	-2.912440	0.920368
O	-2.277427	2.957351	2.480862
H	-1.730230	2.259011	2.856286
H	-2.997335	2.473127	2.034453
O	3.428660	1.291945	2.868544
H	2.788879	0.642805	3.179504
H	2.895237	1.941350	2.372854
O	-1.361708	-0.615382	-3.843139
H	-2.248572	-0.479746	-3.480131
H	-0.965452	-1.251913	-3.226254
O	2.503273	-1.615716	-2.714375
H	2.786369	-1.661166	-1.773652
H	1.575843	-1.896737	-2.660372
O	1.843604	-3.533821	1.350796
H	1.548593	-3.040939	2.122271
H	1.027177	-3.799222	0.896536
O	-3.758515	-0.539911	-2.236911
H	-4.500213	-1.086109	-2.502542
H	-3.498459	-0.838270	-1.338547
O	-0.909613	2.071753	-1.050985
H	-0.748915	2.866220	-0.496271
H	-0.533270	1.334830	-0.546092
O	-3.695021	2.110907	-1.303139
H	-3.888866	1.317259	-1.827868
H	-2.719433	2.154443	-1.292118
O	0.190162	1.532411	-3.520226
H	-0.391257	0.763864	-3.757261
H	-0.188205	1.887320	-2.692842
O	-0.178611	-2.010857	-1.732235
H	-0.347310	-2.845163	-1.249900
H	-0.078141	-1.344226	-1.044034

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	O5	1.449460
B1	F4	1.405655
B1	F3	1.396995
B1	F2	1.426282
O5	H6	0.986870
H7	O11	1.031379
H8	O19	0.979519
H9	O17	0.959494
H10	O21	0.971393
O11	H15	1.018708
O11	H12	1.064519
O13	H16	0.976361
O13	H14	0.970467
O17	H18	0.989372
O19	H20	0.970492
O21	H22	0.979710
O23	H25	0.958933
O23	H24	0.999609
O26	H27	0.959564
O26	H28	1.006094
O29	H31	0.979155
O29	H30	0.987209
O32	H34	0.996325
O32	H33	0.958659
O35	H36	0.960323
O35	H37	0.972998
O38	H39	0.963352
O38	H40	0.975716
O41	H43	0.975692
O41	H42	0.963015
O44	H46	0.970947
O44	H45	0.967832
O47	H48	0.983447
O47	H49	0.970575
O50	H51	0.961841
O50	H52	0.971258
O53	H55	0.981685
O53	H54	0.958649
O56	H58	0.969333
O56	H57	0.982196
O59	H61	0.976621
O59	H60	0.970976
O62	H64	0.976569
O62	H63	0.992420
O65	H66	0.978352
O65	H67	0.963386

Total SCF energy

	Value	Units
Total Energy	-1926.03142149	Eh
Nuclear Repulsion	3434.32932180	Eh
Electronic Energy	-5360.36074329	Eh
One Electron Energy	-9517.08601162	Eh
Two Electron Energy	4156.72526833	Eh
Potential Energy	-3840.14667929	Eh
Kinetic Energy	1914.11525780	Eh
Virial Ratio	2.00622542

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.99233	1.07924	-1.91309
y	3.72104	-4.55817	-0.83713
z	-18.37112	19.56126	1.19014
μ [Debye]			6.10938

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1926.03142149	Eh
Dispersion correction	-0.03504349	Eh
Final Single Point Energy	-1925.82179552	Eh
Nuclear Repulsion	3434.3293218	Eh

JOB |

Atomic coordinates [Å]

67
/21H2O/21-agua-BF3/Neutral/gas CONF4_orca
B	0.138635	-0.370922	1.867642
F	-0.777130	-1.439828	1.637217
F	-0.548830	0.659583	2.513433
F	1.145946	-0.859235	2.717783
O	0.667828	0.114877	0.608719
H	1.452592	-0.409502	0.320476
H	2.550201	-0.157307	-3.048428
H	-3.657891	-0.306359	0.806752
H	-0.628735	-5.070143	-0.469313
H	1.177704	3.245445	1.026766
O	2.535491	0.863650	-3.193938
H	1.529822	1.176750	-3.348204
O	3.588136	1.976027	-1.142497
H	4.149919	1.392310	-0.608194
H	2.951224	1.324165	-2.385942
H	2.974676	2.376352	-0.496984
O	-0.586149	-4.184665	-0.102237
H	-1.433215	-4.046044	0.389821
O	-3.222535	-1.080676	0.394009
H	-2.306541	-1.054128	0.713549
O	1.869827	2.567180	0.959491
H	1.386652	1.722454	0.846300
O	-0.573073	4.013327	0.801959
H	-1.250291	3.683400	1.459030
H	-0.741005	4.947180	0.663141
O	-4.191039	1.407174	1.129532
H	-5.100283	1.591351	1.374719
H	-4.068983	1.741159	0.188372
O	2.792106	-1.455969	-0.063341
H	2.573839	-2.269199	0.452021
H	3.585048	-1.029915	0.321971
O	4.715786	0.195754	0.858640
H	5.639398	0.033089	1.057406
H	4.306278	0.601643	1.671180
O	-2.886412	-3.770283	1.215481
H	-2.645915	-3.624970	2.133776
H	-3.238177	-2.912440	0.920368
O	-2.277427	2.957351	2.480862
H	-1.730230	2.259011	2.856286
H	-2.997335	2.473127	2.034453
O	3.428660	1.291945	2.868544
H	2.788879	0.642805	3.179504
H	2.895237	1.941350	2.372854
O	-1.361708	-0.615382	-3.843139
H	-2.248572	-0.479746	-3.480131
H	-0.965452	-1.251913	-3.226254
O	2.503273	-1.615716	-2.714375
H	2.786369	-1.661166	-1.773652
H	1.575843	-1.896737	-2.660372
O	1.843604	-3.533821	1.350796
H	1.548593	-3.040939	2.122271
H	1.027177	-3.799222	0.896536
O	-3.758515	-0.539911	-2.236911
H	-4.500213	-1.086109	-2.502542
H	-3.498459	-0.838270	-1.338547
O	-0.909613	2.071753	-1.050985
H	-0.748915	2.866220	-0.496271
H	-0.533270	1.334830	-0.546092
O	-3.695021	2.110907	-1.303139
H	-3.888866	1.317259	-1.827868
H	-2.719433	2.154443	-1.292118
O	0.190162	1.532411	-3.520226
H	-0.391257	0.763864	-3.757261
H	-0.188205	1.887320	-2.692842
O	-0.178611	-2.010857	-1.732235
H	-0.347310	-2.845163	-1.249900
H	-0.078141	-1.344226	-1.044034

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	O5	1.449460
B1	F4	1.405655
B1	F3	1.396995
B1	F2	1.426282
O5	H6	0.986870
H7	O11	1.031379
H8	O19	0.979519
H9	O17	0.959494
H10	O21	0.971393
O11	H15	1.018708
O11	H12	1.064519
O13	H16	0.976361
O13	H14	0.970467
O17	H18	0.989372
O19	H20	0.970492
O21	H22	0.979710
O23	H25	0.958933
O23	H24	0.999609
O26	H27	0.959564
O26	H28	1.006094
O29	H31	0.979155
O29	H30	0.987209
O32	H34	0.996325
O32	H33	0.958659
O35	H36	0.960323
O35	H37	0.972998
O38	H39	0.963352
O38	H40	0.975716
O41	H43	0.975692
O41	H42	0.963015
O44	H46	0.970947
O44	H45	0.967832
O47	H48	0.983447
O47	H49	0.970575
O50	H51	0.961841
O50	H52	0.971258
O53	H55	0.981685
O53	H54	0.958649
O56	H58	0.969333
O56	H57	0.982196
O59	H61	0.976621
O59	H60	0.970976
O62	H64	0.976569
O62	H63	0.992420
O65	H66	0.978352
O65	H67	0.963386

Total SCF energy

	Value	Units
Total Energy	-1926.03142376	Eh
Nuclear Repulsion	3434.32932180	Eh
Electronic Energy	-5360.36074556	Eh
One Electron Energy	-9517.08608135	Eh
Two Electron Energy	4156.72533579	Eh
Potential Energy	-3840.14683805	Eh
Kinetic Energy	1914.11541429	Eh
Virial Ratio	2.00622533

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.99233	1.07923	-1.91310
y	3.72104	-4.55815	-0.83711
z	-18.37112	19.56117	1.19005
μ [Debye]			6.10927

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1926.03142376	Eh
Dispersion correction	-0.03504349	Eh
Final Single Point Energy	-1925.82179779	Eh
Nuclear Repulsion	3434.3293218	Eh

Report data

This HTML file

Title:	/21H2O/21-agua-BF3/Neutral/gas CONF4_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495615
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H42BF3O21
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges