/21H2O/21-agua-BF3/Neutral/gas CONF40

JOB |

Atomic coordinates [Å]

67
/21H2O/21-agua-BF3/Neutral/gas CONF40_orca
B	-1.874927	-0.480919	1.985832
F	-3.184271	-0.916758	1.716452
F	-1.860945	0.344163	3.105857
F	-1.093015	-1.634669	2.233127
O	-1.341893	0.225170	0.810899
H	-1.083458	1.156754	0.993619
H	0.835341	-0.023857	-1.768182
H	-1.438871	3.071527	1.683427
H	3.804223	-3.195752	-1.780199
H	-2.795257	2.530377	3.140956
O	0.999868	0.463417	-2.654749
H	0.221315	1.202327	-2.763316
O	3.219392	1.459530	-2.226630
H	3.762698	0.829719	-1.720744
H	1.955716	0.909017	-2.546940
H	3.095531	2.254099	-1.642717
O	4.117831	-2.957611	-0.905951
H	3.484093	-3.364513	-0.275467
O	-0.653037	2.822645	1.115631
H	0.164571	2.794585	1.646307
O	-2.868734	3.177327	2.432527
H	-3.516101	2.770638	1.813092
O	1.962141	2.495572	1.961938
H	2.180997	1.543625	1.801611
H	2.334509	2.722984	2.816877
O	-0.069162	4.085658	-1.100883
H	-0.453808	4.963545	-1.136366
H	-0.356988	3.675510	-0.241403
O	2.552005	-0.023028	1.338235
H	1.870812	-0.279524	0.671416
H	3.392061	-0.090017	0.844373
O	-0.478259	-2.264105	-3.538730
H	0.068017	-1.477110	-3.632433
H	-0.098177	-2.759160	-2.792535
O	0.202745	-3.238745	-0.989140
H	-0.720556	-3.384409	-0.651849
H	0.818796	-3.758286	-0.441502
O	-2.912360	-1.720064	-2.595456
H	-2.032024	-1.886638	-3.018613
H	-3.574805	-2.002386	-3.229102
O	2.705486	3.516494	-0.624404
H	1.842179	3.870763	-0.888065
H	2.589922	3.259845	0.304554
O	-2.751373	0.822785	-1.444974
H	-2.281681	0.535849	-0.632151
H	-2.971239	-0.007131	-1.907329
O	0.678989	-0.721727	-0.452386
H	0.534293	-1.696371	-0.607390
H	-0.131662	-0.395849	0.045330
O	2.221612	-4.033871	0.721945
H	2.401625	-4.890120	1.115850
H	1.992859	-3.412323	1.481252
O	-2.353805	-3.360897	-0.319203
H	-2.732625	-2.824311	-1.035338
H	-2.565051	-2.893473	0.495189
O	1.666038	-2.369259	2.616191
H	0.719246	-2.172005	2.652307
H	2.085335	-1.525903	2.369151
O	4.562888	-0.394699	-0.518865
H	4.412734	-1.360147	-0.700209
H	5.505656	-0.288616	-0.376844
O	-0.821600	2.091418	-2.807607
H	-1.606634	1.684363	-2.359692
H	-0.594899	2.897081	-2.295763
O	-4.508736	1.738701	0.756198
H	-4.463584	0.868584	1.166186
H	-4.102165	1.603301	-0.111879

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	F3	1.391191
B1	F2	1.406024
B1	F4	1.415514
B1	O5	1.470767
O5	H6	0.983882
H7	O11	1.024942
H8	O19	1.000934
H9	O17	0.958838
H10	O21	0.962193
O11	H15	1.060107
O11	H12	1.078851
O13	H16	0.993799
O13	H14	0.973532
O17	H18	0.982193
O19	H20	0.975134
O21	H22	0.983961
O23	H25	0.959841
O23	H24	0.989851
O26	H27	0.959113
O26	H28	0.994872
O29	H30	0.987148
O29	H31	0.976771
O32	H33	0.962579
O32	H34	0.972805
O35	H37	0.974345
O35	H36	0.993714
O38	H39	0.990858
O38	H40	0.959190
O41	H43	0.970663
O41	H42	0.969702
O44	H45	0.981644
O44	H46	0.975128
O47	H48	0.997444
O47	H49	1.005521
O50	H51	0.959546
O50	H52	1.007570
O53	H55	0.962468
O53	H54	0.971740
O56	H58	0.973698
O56	H57	0.967796
O59	H61	0.959289
O59	H60	0.993741
O62	H64	0.981056
O62	H63	0.991262
O65	H66	0.962929
O65	H67	0.968086

Total SCF energy

	Value	Units
Total Energy	-1926.03637802	Eh
Nuclear Repulsion	3427.04588176	Eh
Electronic Energy	-5353.08225979	Eh
One Electron Energy	-9502.77296070	Eh
Two Electron Energy	4149.69070091	Eh
Potential Energy	-3840.14250307	Eh
Kinetic Energy	1914.10612504	Eh
Virial Ratio	2.00623281

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.09323	-18.75652	2.33671
y	5.15072	-5.65896	-0.50824
z	-21.41655	20.78391	-0.63264
μ [Debye]			6.28742

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1926.03637802	Eh
Dispersion correction	-0.03518087	Eh
Final Single Point Energy	-1925.82719014	Eh
Nuclear Repulsion	3427.04588176	Eh

JOB |

Atomic coordinates [Å]

67
/21H2O/21-agua-BF3/Neutral/gas CONF40_orca
B	-1.874988	-0.482131	1.986001
F	-3.184351	-0.918379	1.717323
F	-1.860558	0.343348	3.105827
F	-1.092759	-1.635529	2.233492
O	-1.342483	0.223951	0.810655
H	-1.083986	1.155445	0.993641
H	0.835501	-0.023483	-1.767839
H	-1.440130	3.070366	1.683638
H	3.802759	-3.195255	-1.780241
H	-2.794929	2.529002	3.140939
O	1.000450	0.463444	-2.654447
H	0.225084	1.206074	-2.760494
O	3.219525	1.459818	-2.224552
H	3.763569	0.830364	-1.719135
H	1.958832	0.904507	-2.547459
H	3.094637	2.254611	-1.640881
O	4.116032	-2.957675	-0.905747
H	3.482029	-3.365004	-0.275723
O	-0.654045	2.821536	1.115886
H	0.163340	2.795786	1.647079
O	-2.869154	3.176307	2.432936
H	-3.516680	2.769777	1.813592
O	1.959297	2.493755	1.962723
H	2.186041	1.543679	1.799965
H	2.337353	2.724190	2.813504
O	-0.069897	4.083089	-1.101613
H	-0.453776	4.961516	-1.136554
H	-0.357297	3.672713	-0.242122
O	2.550849	-0.024565	1.338041
H	1.869868	-0.276130	0.669201
H	3.391349	-0.090078	0.844673
O	-0.477421	-2.261728	-3.538017
H	0.070115	-1.475638	-3.632199
H	-0.097522	-2.757573	-2.792284
O	0.201732	-3.237823	-0.988419
H	-0.721416	-3.382569	-0.650284
H	0.817953	-3.758037	-0.441560
O	-2.911369	-1.717625	-2.596151
H	-2.031625	-1.887127	-3.019407
H	-3.574697	-2.000686	-3.228577
O	2.705609	3.518004	-0.625663
H	1.841660	3.870976	-0.890281
H	2.588207	3.257407	0.301421
O	-2.750338	0.823296	-1.445973
H	-2.284976	0.537597	-0.630164
H	-2.972746	-0.007543	-1.905466
O	0.678945	-0.722110	-0.452421
H	0.533884	-1.696761	-0.607187
H	-0.130923	-0.396436	0.046754
O	2.217582	-4.033527	0.722014
H	2.399980	-4.891084	1.112149
H	2.006649	-3.411584	1.486103
O	-2.354493	-3.357943	-0.319381
H	-2.732845	-2.821481	-1.035910
H	-2.566500	-2.890587	0.494839
O	1.665829	-2.368832	2.616874
H	0.718978	-2.171462	2.651124
H	2.086228	-1.525655	2.370987
O	4.562400	-0.395043	-0.518373
H	4.412226	-1.360545	-0.699562
H	5.505283	-0.288834	-0.377181
O	-0.821087	2.090547	-2.809648
H	-1.605988	1.682629	-2.362358
H	-0.596665	2.896626	-2.297399
O	-4.509135	1.738187	0.755826
H	-4.464179	0.868313	1.166304
H	-4.100950	1.602712	-0.111497

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	F3	1.391271
B1	F2	1.406034
B1	F4	1.415437
B1	O5	1.470902
O5	H6	0.983863
H7	O11	1.024880
H8	O19	1.001094
H9	O17	0.958814
H10	O21	0.962175
O11	H15	1.060415
O11	H12	1.078859
O13	H16	0.993964
O13	H14	0.973469
O17	H18	0.982246
O19	H20	0.975165
O21	H22	0.983943
O23	H25	0.959091
O23	H24	0.990226
O26	H27	0.959280
O26	H28	0.994853
O29	H30	0.987100
O29	H31	0.976803
O32	H33	0.962602
O32	H34	0.972781
O35	H37	0.974375
O35	H36	0.993725
O38	H39	0.990871
O38	H40	0.959213
O41	H43	0.970144
O41	H42	0.970062
O44	H45	0.981698
O44	H46	0.975137
O47	H48	0.997467
O47	H49	1.005547
O50	H51	0.959624
O50	H52	1.007540
O53	H55	0.962457
O53	H54	0.971780
O56	H58	0.973726
O56	H57	0.967809
O59	H61	0.959293
O59	H60	0.993768
O62	H64	0.981085
O62	H63	0.991229
O65	H66	0.962909
O65	H67	0.968100

Total SCF energy

	Value	Units
Total Energy	-1926.03643029	Eh
Nuclear Repulsion	3427.44101043	Eh
Electronic Energy	-5353.47744073	Eh
One Electron Energy	-9503.58151081	Eh
Two Electron Energy	4150.10407009	Eh
Potential Energy	-3840.14435284	Eh
Kinetic Energy	1914.10792255	Eh
Virial Ratio	2.00623189

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.11553	-18.75847	2.35706
y	5.16393	-5.67037	-0.50644
z	-21.42089	20.78635	-0.63454
μ [Debye]			6.33660

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1926.03643029	Eh
Dispersion correction	-0.03518841	Eh
Final Single Point Energy	-1925.82719083	Eh
Nuclear Repulsion	3427.44101043	Eh

JOB |

Atomic coordinates [Å]

67
/21H2O/21-agua-BF3/Neutral/gas CONF40_orca
B	-1.874686	-0.483466	1.986982
F	-3.183933	-0.920419	1.718626
F	-1.860537	0.342482	3.106553
F	-1.091683	-1.636191	2.234784
O	-1.343043	0.222860	0.811281
H	-1.084525	1.154270	0.994600
H	0.836403	-0.022672	-1.767147
H	-1.441021	3.069347	1.684099
H	3.801496	-3.194094	-1.780684
H	-2.794551	2.527074	3.141092
O	1.002219	0.462886	-2.654332
H	0.222910	1.200947	-2.765422
O	3.220334	1.459929	-2.222476
H	3.763305	0.829498	-1.717215
H	1.957992	0.909286	-2.544981
H	3.096278	2.255458	-1.639379
O	4.115837	-2.957257	-0.906385
H	3.482137	-3.364530	-0.276069
O	-0.654778	2.820635	1.116237
H	0.162245	2.794765	1.648078
O	-2.869360	3.174948	2.433674
H	-3.517047	2.768848	1.814256
O	1.959468	2.493896	1.961080
H	2.180586	1.542106	1.799368
H	2.340780	2.723893	2.810057
O	-0.070118	4.080513	-1.101959
H	-0.454004	4.959026	-1.136950
H	-0.357777	3.669898	-0.242668
O	2.551203	-0.024029	1.337740
H	1.870508	-0.278921	0.669742
H	3.391856	-0.089983	0.844781
O	-0.477004	-2.259985	-3.537410
H	0.070563	-1.473874	-3.631560
H	-0.097511	-2.755636	-2.791354
O	0.201771	-3.236673	-0.987317
H	-0.721728	-3.380570	-0.649599
H	0.817612	-3.755965	-0.438985
O	-2.911007	-1.715979	-2.596219
H	-2.030546	-1.883368	-3.019048
H	-3.573503	-1.999158	-3.229468
O	2.705678	3.519426	-0.628002
H	1.841105	3.870944	-0.893434
H	2.587376	3.257981	0.298345
O	-2.750650	0.823693	-1.445187
H	-2.283026	0.536801	-0.631114
H	-2.971917	-0.006507	-1.906485
O	0.679241	-0.721600	-0.451805
H	0.534177	-1.696391	-0.606962
H	-0.131366	-0.396335	0.046457
O	2.219238	-4.033219	0.721973
H	2.398129	-4.890317	1.114745
H	1.996474	-3.410814	1.481984
O	-2.354922	-3.354873	-0.319456
H	-2.732496	-2.818228	-1.036272
H	-2.567476	-2.887581	0.494653
O	1.668471	-2.369113	2.617523
H	0.721633	-2.171518	2.653349
H	2.088580	-1.525947	2.371031
O	4.562768	-0.395018	-0.517875
H	4.411690	-1.360316	-0.699491
H	5.505868	-0.289480	-0.377676
O	-0.820652	2.088671	-2.810924
H	-1.605614	1.682060	-2.362456
H	-0.594420	2.894194	-2.298456
O	-4.509189	1.737381	0.755843
H	-4.465044	0.867384	1.166116
H	-4.100859	1.602021	-0.111445

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	F3	1.391341
B1	F2	1.406083
B1	F4	1.415371
B1	O5	1.470991
O5	H6	0.983851
H7	O11	1.024870
H8	O19	1.001251
H9	O17	0.958802
H10	O21	0.962173
O11	H15	1.060534
O11	H12	1.079073
O13	H16	0.994112
O13	H14	0.973422
O17	H18	0.982214
O19	H20	0.975218
O21	H22	0.983918
O23	H25	0.958676
O23	H24	0.990428
O26	H27	0.959363
O26	H28	0.994853
O29	H30	0.987186
O29	H31	0.976758
O32	H33	0.962634
O32	H34	0.972772
O35	H37	0.974470
O35	H36	0.993786
O38	H39	0.990967
O38	H40	0.959216
O41	H43	0.969777
O41	H42	0.970312
O44	H45	0.981679
O44	H46	0.975186
O47	H48	0.997665
O47	H49	1.005558
O50	H51	0.959630
O50	H52	1.007288
O53	H55	0.962452
O53	H54	0.971790
O56	H58	0.973745
O56	H57	0.967900
O59	H61	0.959287
O59	H60	0.993785
O62	H64	0.981158
O62	H63	0.991273
O65	H66	0.962895
O65	H67	0.968114

Total SCF energy

	Value	Units
Total Energy	-1926.03648968	Eh
Nuclear Repulsion	3427.66529357	Eh
Electronic Energy	-5353.70178325	Eh
One Electron Energy	-9504.01048111	Eh
Two Electron Energy	4150.30869785	Eh
Potential Energy	-3840.14437632	Eh
Kinetic Energy	1914.10788664	Eh
Virial Ratio	2.00623194

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.09552	-18.75270	2.34282
y	5.17475	-5.68090	-0.50615
z	-21.43745	20.79622	-0.64123
μ [Debye]			6.30661

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1926.03648968	Eh
Dispersion correction	-0.03519891	Eh
Final Single Point Energy	-1925.82720657	Eh
Nuclear Repulsion	3427.66529357	Eh

JOB |

Atomic coordinates [Å]

67
/21H2O/21-agua-BF3/Neutral/gas CONF40_orca
B	-1.874677	-0.485186	1.988210
F	-3.183753	-0.922991	1.720193
F	-1.860865	0.341269	3.107478
F	-1.090873	-1.637183	2.236267
O	-1.343940	0.221399	0.812138
H	-1.085287	1.152657	0.995966
H	0.837423	-0.024263	-1.767724
H	-1.442519	3.068137	1.683853
H	3.798942	-3.192732	-1.781254
H	-2.794086	2.523945	3.141536
O	1.003522	0.462497	-2.654153
H	0.226017	1.202855	-2.763029
O	3.220800	1.459485	-2.220458
H	3.764169	0.830571	-1.713686
H	1.961045	0.905864	-2.544735
H	3.095381	2.257022	-1.639968
O	4.114065	-2.956884	-0.906954
H	3.480741	-3.364626	-0.276575
O	-0.655975	2.819191	1.116226
H	0.160580	2.793440	1.648822
O	-2.869575	3.172602	2.434879
H	-3.517591	2.767135	1.815422
O	1.959011	2.493169	1.958375
H	2.179405	1.540956	1.797965
H	2.344286	2.725257	2.805136
O	-0.070852	4.076738	-1.103055
H	-0.454303	4.955394	-1.138079
H	-0.357521	3.666959	-0.242945
O	2.551623	-0.023979	1.337448
H	1.870814	-0.281159	0.670195
H	3.392309	-0.090318	0.844668
O	-0.476038	-2.256924	-3.536435
H	0.072451	-1.471399	-3.630293
H	-0.097394	-2.753126	-2.790338
O	0.201117	-3.234649	-0.985642
H	-0.722817	-3.378188	-0.648752
H	0.816520	-3.754395	-0.437098
O	-2.910239	-1.713039	-2.596917
H	-2.029174	-1.879470	-3.019109
H	-3.572080	-1.996585	-3.230674
O	2.704568	3.520433	-0.631131
H	1.839491	3.871136	-0.896117
H	2.586779	3.259663	0.295458
O	-2.750569	0.824340	-1.444417
H	-2.281491	0.536375	-0.631574
H	-2.971461	-0.005378	-1.906926
O	0.679509	-0.720752	-0.450988
H	0.534159	-1.695721	-0.606290
H	-0.131585	-0.395813	0.046698
O	2.217609	-4.032553	0.722219
H	2.395538	-4.890376	1.113781
H	1.997637	-3.410327	1.483253
O	-2.355917	-3.350329	-0.319674
H	-2.732338	-2.813707	-1.037146
H	-2.569677	-2.883021	0.494131
O	1.670482	-2.368583	2.618766
H	0.723495	-2.171866	2.655087
H	2.089540	-1.525141	2.371448
O	4.563204	-0.395354	-0.517529
H	4.411393	-1.360564	-0.699185
H	5.506469	-0.290380	-0.378043
O	-0.820368	2.086549	-2.812995
H	-1.605004	1.679465	-2.364302
H	-0.595848	2.892645	-2.300634
O	-4.509332	1.736076	0.755958
H	-4.466249	0.865894	1.165903
H	-4.100666	1.600908	-0.111227

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	F3	1.391395
B1	F2	1.406125
B1	F4	1.415266
B1	O5	1.471084
O5	H6	0.983837
H7	O11	1.024832
H8	O19	1.001412
H9	O17	0.958816
H10	O21	0.962195
O11	H15	1.060847
O11	H12	1.079119
O13	H16	0.994366
O13	H14	0.973448
O17	H18	0.982207
O19	H20	0.975235
O21	H22	0.983898
O23	H25	0.958804
O23	H24	0.990462
O26	H27	0.959321
O26	H28	0.994931
O29	H30	0.987355
O29	H31	0.976722
O32	H33	0.962652
O32	H34	0.972753
O35	H37	0.974555
O35	H36	0.993857
O38	H39	0.991071
O38	H40	0.959208
O41	H43	0.969764
O41	H42	0.970344
O44	H45	0.981668
O44	H46	0.975264
O47	H48	0.997903
O47	H49	1.005560
O50	H51	0.959604
O50	H52	1.007336
O53	H55	0.962470
O53	H54	0.971814
O56	H58	0.973740
O56	H57	0.967885
O59	H61	0.959283
O59	H60	0.993819
O62	H64	0.981180
O62	H63	0.991310
O65	H66	0.962875
O65	H67	0.968136

Total SCF energy

	Value	Units
Total Energy	-1926.03658309	Eh
Nuclear Repulsion	3428.14292359	Eh
Electronic Energy	-5354.17950667	Eh
One Electron Energy	-9504.97079500	Eh
Two Electron Energy	4150.79128833	Eh
Potential Energy	-3840.14478077	Eh
Kinetic Energy	1914.10819769	Eh
Virial Ratio	2.00623182

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.09937	-18.75172	2.34764
y	5.18988	-5.69543	-0.50555
z	-21.45294	20.80760	-0.64535
μ [Debye]			6.32059

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1926.03658309	Eh
Dispersion correction	-0.03521171	Eh
Final Single Point Energy	-1925.82721044	Eh
Nuclear Repulsion	3428.14292359	Eh

JOB |

Atomic coordinates [Å]

67
/21H2O/21-agua-BF3/Neutral/gas CONF40_orca
B	-1.874677	-0.485186	1.988210
F	-3.183753	-0.922991	1.720193
F	-1.860865	0.341269	3.107478
F	-1.090873	-1.637183	2.236267
O	-1.343940	0.221399	0.812138
H	-1.085287	1.152657	0.995966
H	0.837423	-0.024263	-1.767724
H	-1.442519	3.068137	1.683853
H	3.798942	-3.192732	-1.781254
H	-2.794086	2.523945	3.141536
O	1.003522	0.462497	-2.654153
H	0.226017	1.202855	-2.763029
O	3.220800	1.459485	-2.220458
H	3.764169	0.830571	-1.713686
H	1.961045	0.905864	-2.544735
H	3.095381	2.257022	-1.639968
O	4.114065	-2.956884	-0.906954
H	3.480741	-3.364626	-0.276575
O	-0.655975	2.819191	1.116226
H	0.160580	2.793440	1.648822
O	-2.869575	3.172602	2.434879
H	-3.517591	2.767135	1.815422
O	1.959011	2.493169	1.958375
H	2.179405	1.540956	1.797965
H	2.344286	2.725257	2.805136
O	-0.070852	4.076738	-1.103055
H	-0.454303	4.955394	-1.138079
H	-0.357521	3.666959	-0.242945
O	2.551623	-0.023979	1.337448
H	1.870814	-0.281159	0.670195
H	3.392309	-0.090318	0.844668
O	-0.476038	-2.256924	-3.536435
H	0.072451	-1.471399	-3.630293
H	-0.097394	-2.753126	-2.790338
O	0.201117	-3.234649	-0.985642
H	-0.722817	-3.378188	-0.648752
H	0.816520	-3.754395	-0.437098
O	-2.910239	-1.713039	-2.596917
H	-2.029174	-1.879470	-3.019109
H	-3.572080	-1.996585	-3.230674
O	2.704568	3.520433	-0.631131
H	1.839491	3.871136	-0.896117
H	2.586779	3.259663	0.295458
O	-2.750569	0.824340	-1.444417
H	-2.281491	0.536375	-0.631574
H	-2.971461	-0.005378	-1.906926
O	0.679509	-0.720752	-0.450988
H	0.534159	-1.695721	-0.606290
H	-0.131585	-0.395813	0.046698
O	2.217609	-4.032553	0.722219
H	2.395538	-4.890376	1.113781
H	1.997637	-3.410327	1.483253
O	-2.355917	-3.350329	-0.319674
H	-2.732338	-2.813707	-1.037146
H	-2.569677	-2.883021	0.494131
O	1.670482	-2.368583	2.618766
H	0.723495	-2.171866	2.655087
H	2.089540	-1.525141	2.371448
O	4.563204	-0.395354	-0.517529
H	4.411393	-1.360564	-0.699185
H	5.506469	-0.290380	-0.378043
O	-0.820368	2.086549	-2.812995
H	-1.605004	1.679465	-2.364302
H	-0.595848	2.892645	-2.300634
O	-4.509332	1.736076	0.755958
H	-4.466249	0.865894	1.165903
H	-4.100666	1.600908	-0.111227

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	F3	1.391395
B1	F2	1.406125
B1	F4	1.415266
B1	O5	1.471084
O5	H6	0.983837
H7	O11	1.024832
H8	O19	1.001412
H9	O17	0.958816
H10	O21	0.962195
O11	H15	1.060847
O11	H12	1.079119
O13	H16	0.994366
O13	H14	0.973448
O17	H18	0.982207
O19	H20	0.975235
O21	H22	0.983898
O23	H25	0.958804
O23	H24	0.990462
O26	H27	0.959321
O26	H28	0.994931
O29	H30	0.987355
O29	H31	0.976722
O32	H33	0.962652
O32	H34	0.972753
O35	H37	0.974555
O35	H36	0.993857
O38	H39	0.991071
O38	H40	0.959208
O41	H43	0.969764
O41	H42	0.970344
O44	H45	0.981668
O44	H46	0.975264
O47	H48	0.997903
O47	H49	1.005560
O50	H51	0.959604
O50	H52	1.007336
O53	H55	0.962470
O53	H54	0.971814
O56	H58	0.973740
O56	H57	0.967885
O59	H61	0.959283
O59	H60	0.993819
O62	H64	0.981180
O62	H63	0.991310
O65	H66	0.962875
O65	H67	0.968136

Total SCF energy

	Value	Units
Total Energy	-1926.03657981	Eh
Nuclear Repulsion	3428.14292359	Eh
Electronic Energy	-5354.17950340	Eh
One Electron Energy	-9504.97041236	Eh
Two Electron Energy	4150.79090896	Eh
Potential Energy	-3840.14457990	Eh
Kinetic Energy	1914.10800009	Eh
Virial Ratio	2.00623193

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.09937	-18.75178	2.34759
y	5.18988	-5.69539	-0.50552
z	-21.45294	20.80758	-0.64536
μ [Debye]			6.32045

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1926.03657981	Eh
Dispersion correction	-0.03521171	Eh
Final Single Point Energy	-1925.82720717	Eh
Nuclear Repulsion	3428.14292359	Eh

Report data

This HTML file

Title:	/21H2O/21-agua-BF3/Neutral/gas CONF40_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495617
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 )

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