/21H2O/21-agua-BF3/Neutral/water CONF68

JOB |

Atomic coordinates [Å]

67
/21H2O/21-agua-BF3/Neutral/water CONF68_orca
B	-0.111807	0.418083	3.173414
F	-0.510260	1.750195	2.953025
F	1.301035	0.381424	3.215623
F	-0.596024	-0.004662	4.424817
O	-0.631940	-0.396052	2.095335
H	-0.378268	-1.341108	2.157358
H	-1.142479	-3.370520	-1.786650
H	-3.728813	-0.789543	2.615052
H	0.066760	-3.576633	2.926842
H	-1.011238	1.423521	-0.368306
O	-2.140613	-3.142603	-1.545383
H	-2.297126	-3.266500	-0.532190
O	-4.203537	0.932955	-0.200665
H	-3.955059	0.348682	0.543604
H	-2.277710	-2.144000	-1.753937
H	-3.853259	0.465790	-0.972532
O	-0.155644	-3.128675	2.104419
H	0.523526	-3.404081	1.447049
O	-3.301830	-0.810964	1.752040
H	-2.360981	-0.579441	1.923789
O	-0.550747	0.562485	-0.486276
H	-0.523836	0.176274	0.414599
O	-2.591462	-3.401159	0.930827
H	-1.722167	-3.419913	1.387824
H	-2.973032	-2.542673	1.204470
O	-1.194318	2.565358	-3.448279
H	-1.915391	2.508677	-2.813545
H	-0.430181	2.874653	-2.918317
O	0.205588	-3.652189	-2.195398
H	0.516353	-2.876205	-2.732703
H	0.772160	-3.660570	-1.393152
O	1.918778	0.023689	-1.515517
H	1.052589	0.353798	-1.193856
H	2.468100	0.820587	-1.713540
O	1.029420	-1.532723	-3.605573
H	0.254558	-1.033926	-3.922118
H	1.410669	-0.965765	-2.903592
O	1.640398	-3.641748	0.153721
H	2.278366	-4.350461	0.289985
H	2.134017	-2.800175	0.294401
O	0.905588	3.584560	-1.989388
H	0.943877	4.522521	-2.204466
H	0.870499	3.548947	-1.002934
O	1.092650	3.527781	0.714540
H	2.024490	3.237024	0.801793
H	0.574475	2.843931	1.150432
O	4.356586	0.528524	2.107471
H	3.877248	-0.140561	1.579176
H	3.822301	0.613636	2.904260
O	2.687394	-1.206986	0.702004
H	1.977381	-0.972361	1.312213
H	2.457954	-0.719964	-0.133796
O	-2.160745	2.740487	-0.022382
H	-1.994801	2.873862	0.915828
H	-2.948769	2.151749	-0.055639
O	3.726706	2.748710	0.741060
H	4.333521	3.441310	1.020680
H	3.973985	1.945545	1.262696
O	3.373025	2.256461	-1.973560
H	3.619983	2.438798	-1.045984
H	2.583922	2.812974	-2.112058
O	-2.426683	-0.674682	-2.013140
H	-2.102792	-0.472924	-2.920611
H	-1.753602	-0.256018	-1.424649
O	-1.201841	0.033886	-4.327937
H	-1.124017	0.985957	-4.072121
H	-1.675053	0.019067	-5.165987

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	1.413948
B1	F4	1.406836
B1	F2	1.407785
B1	O5	1.447622
O5	H6	0.980473
H7	O11	1.051869
H8	O19	0.963101
H9	O17	0.962554
H10	O21	0.983540
O11	H15	1.029319
O11	H12	1.032670
O13	H14	0.978291
O13	H16	0.967841
O17	H18	0.984508
O19	H20	0.984021
O21	H22	0.980540
O23	H25	0.978506
O23	H24	0.982279
O26	H28	0.980015
O26	H27	0.962313
O29	H30	0.993691
O29	H31	0.982178
O32	H33	0.981184
O32	H34	0.987934
O35	H37	0.979576
O35	H36	0.974377
O38	H40	0.985746
O38	H39	0.963247
O41	H42	0.963066
O41	H43	0.987720
O44	H46	0.962371
O44	H45	0.980040
O47	H49	0.963108
O47	H48	0.978026
O50	H51	0.965154
O50	H52	0.994180
O53	H54	0.962063
O53	H55	0.984226
O56	H58	0.989103
O56	H57	0.962344
O59	H60	0.977053
O59	H61	0.975485
O62	H63	0.984437
O62	H64	0.987238
O65	H67	0.962537
O65	H66	0.988907

Solvation input


CPCM Dielectric	-0.14771276Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1926.11611443	Eh
Nuclear Repulsion	3391.50450729	Eh
Electronic Energy	-5317.62062173	Eh
One Electron Energy	-9428.53470892	Eh
Two Electron Energy	4110.91408719	Eh
Potential Energy	-3840.02647511	Eh
Kinetic Energy	1913.91036068	Eh
Virial Ratio	2.00637739

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.24695	-0.74937	0.49757
y	-5.20782	4.09148	-1.11634
z	-32.16103	32.30694	0.14591
μ [Debye]			3.12868

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1926.11611443	Eh
Dispersion correction	-0.0348761	Eh
Final Single Point Energy	-1925.9134701	Eh
CPCM Dielectric	-0.14771276	Eh
Nuclear Repulsion	3391.50450729	Eh

JOB |

Atomic coordinates [Å]

67
/21H2O/21-agua-BF3/Neutral/water CONF68_orca
B	-0.111131	0.419447	3.167176
F	-0.512090	1.751190	2.945819
F	1.301426	0.382713	3.206000
F	-0.590169	-0.002574	4.419975
O	-0.633324	-0.396535	2.090963
H	-0.375924	-1.339969	2.151717
H	-1.141134	-3.371387	-1.787655
H	-3.729466	-0.789127	2.617810
H	0.064112	-3.575834	2.925735
H	-1.011519	1.424306	-0.369582
O	-2.139003	-3.142129	-1.545528
H	-2.297553	-3.266806	-0.532682
O	-4.203980	0.931256	-0.201290
H	-3.957286	0.347495	0.544028
H	-2.275933	-2.143231	-1.753723
H	-3.850731	0.464360	-0.971885
O	-0.157306	-3.127969	2.102991
H	0.521548	-3.404819	1.446247
O	-3.306206	-0.811615	1.753221
H	-2.363834	-0.581627	1.919815
O	-0.551023	0.563268	-0.486679
H	-0.524407	0.177556	0.415026
O	-2.593581	-3.399438	0.930214
H	-1.724061	-3.417295	1.387069
H	-2.975692	-2.540855	1.203038
O	-1.196905	2.566256	-3.447009
H	-1.917653	2.507370	-2.812159
H	-0.432891	2.875826	-2.916958
O	0.207573	-3.651863	-2.194310
H	0.512741	-2.873839	-2.731603
H	0.768300	-3.653889	-1.389305
O	1.918132	0.022290	-1.511702
H	1.051584	0.353870	-1.191769
H	2.467558	0.819110	-1.711090
O	1.033957	-1.531066	-3.603839
H	0.261238	-1.030910	-3.922687
H	1.412908	-0.965072	-2.899843
O	1.641444	-3.642516	0.154289
H	2.278360	-4.351608	0.292425
H	2.136136	-2.801577	0.295278
O	0.903642	3.583448	-1.988292
H	0.943861	4.521344	-2.203114
H	0.869063	3.547476	-1.001803
O	1.092225	3.528392	0.714913
H	2.023867	3.237351	0.802820
H	0.574174	2.845541	1.152432
O	4.360702	0.528167	2.103590
H	3.878926	-0.141293	1.577832
H	3.830950	0.613466	2.903150
O	2.689555	-1.209837	0.704132
H	1.980917	-0.977195	1.316672
H	2.457273	-0.722440	-0.130538
O	-2.161956	2.739492	-0.022042
H	-1.995129	2.869920	0.916891
H	-2.950141	2.151097	-0.056393
O	3.726383	2.749056	0.740694
H	4.333719	3.441585	1.019179
H	3.975762	1.945373	1.260444
O	3.370685	2.254167	-1.972799
H	3.617843	2.438384	-1.045622
H	2.580995	2.809969	-2.111358
O	-2.426119	-0.674285	-2.012053
H	-2.101429	-0.472649	-2.919382
H	-1.754427	-0.252672	-1.423529
O	-1.199547	0.034158	-4.325526
H	-1.123512	0.986423	-4.070063
H	-1.674284	0.018434	-5.162620

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	1.413568
B1	F4	1.406088
B1	F2	1.408299
B1	O5	1.448015
O5	H6	0.979803
H7	O11	1.052106
H8	O19	0.962896
H9	O17	0.962557
H10	O21	0.983440
O11	H15	1.029511
O11	H12	1.032734
O13	H14	0.978332
O13	H16	0.967778
O17	H18	0.984277
O19	H20	0.984232
O21	H22	0.981098
O23	H25	0.978574
O23	H24	0.982395
O26	H28	0.980054
O26	H27	0.962278
O29	H30	0.993545
O29	H31	0.981046
O32	H33	0.981432
O32	H34	0.988204
O35	H37	0.979573
O35	H36	0.974123
O38	H40	0.985787
O38	H39	0.963097
O41	H42	0.963024
O41	H43	0.987750
O44	H46	0.962333
O44	H45	0.979995
O47	H49	0.962917
O47	H48	0.978114
O50	H51	0.965140
O50	H52	0.994075
O53	H54	0.962516
O53	H55	0.984187
O56	H58	0.989058
O56	H57	0.962293
O59	H60	0.977077
O59	H61	0.975564
O62	H63	0.984544
O62	H64	0.987567
O65	H67	0.962470
O65	H66	0.988864

Solvation input


CPCM Dielectric	-0.14773830Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1926.11629069	Eh
Nuclear Repulsion	3392.36206572	Eh
Electronic Energy	-5318.47835641	Eh
One Electron Energy	-9430.23587469	Eh
Two Electron Energy	4111.75751828	Eh
Potential Energy	-3840.03087717	Eh
Kinetic Energy	1913.91458648	Eh
Virial Ratio	2.00637526

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.23392	-0.73715	0.49676
y	-5.21671	4.10519	-1.11152
z	-32.08551	32.25726	0.17175
μ [Debye]			3.12521

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1926.11629069	Eh
Dispersion correction	-0.03489492	Eh
Final Single Point Energy	-1925.91350875	Eh
CPCM Dielectric	-0.1477383	Eh
Nuclear Repulsion	3392.36206572	Eh

JOB |

Atomic coordinates [Å]

67
/21H2O/21-agua-BF3/Neutral/water CONF68_orca
B	-0.108991	0.423849	3.144269
F	-0.513591	1.755484	2.920143
F	1.302776	0.385652	3.175454
F	-0.579491	0.005563	4.399132
O	-0.637659	-0.395412	2.072329
H	-0.374423	-1.336142	2.131866
H	-1.136773	-3.363229	-1.788060
H	-3.737038	-0.790820	2.621259
H	0.055406	-3.572284	2.921400
H	-1.012842	1.427791	-0.372382
O	-2.135516	-3.136587	-1.545258
H	-2.298823	-3.263157	-0.533381
O	-4.205681	0.925655	-0.203042
H	-3.962891	0.342724	0.544301
H	-2.275533	-2.137291	-1.751504
H	-3.848238	0.458365	-0.971448
O	-0.163311	-3.126663	2.096698
H	0.517867	-3.404948	1.443817
O	-3.316673	-0.813453	1.755589
H	-2.372818	-0.585841	1.916950
O	-0.551928	0.567148	-0.489264
H	-0.528000	0.179655	0.413344
O	-2.601112	-3.395201	0.927888
H	-1.731113	-3.411483	1.384427
H	-2.985503	-2.537712	1.201650
O	-1.205760	2.569961	-3.442569
H	-1.926928	2.506828	-2.808654
H	-0.442447	2.879097	-2.911057
O	0.211529	-3.646970	-2.192293
H	0.522274	-2.866719	-2.722104
H	0.761294	-3.657898	-1.382007
O	1.916689	0.016594	-1.498369
H	1.049514	0.351494	-1.181446
H	2.466071	0.813601	-1.700672
O	1.047774	-1.523903	-3.599183
H	0.275271	-1.024563	-3.917783
H	1.421512	-0.959834	-2.890377
O	1.644145	-3.645637	0.155960
H	2.279005	-4.355313	0.299127
H	2.140447	-2.805910	0.299716
O	0.897034	3.579270	-1.983689
H	0.941330	4.516634	-2.199767
H	0.863893	3.544648	-0.996950
O	1.091059	3.530569	0.717423
H	2.022339	3.238614	0.805085
H	0.573796	2.849668	1.158959
O	4.377534	0.526688	2.090126
H	3.890354	-0.143479	1.569714
H	3.858211	0.612203	2.896160
O	2.696652	-1.219081	0.713224
H	1.992071	-0.989257	1.331502
H	2.458291	-0.731227	-0.119361
O	-2.167330	2.736929	-0.021504
H	-1.997406	2.862259	0.918287
H	-2.953680	2.146236	-0.055762
O	3.726646	2.749653	0.737772
H	4.334839	3.442404	1.013546
H	3.979716	1.945500	1.254979
O	3.361619	2.246445	-1.971170
H	3.610781	2.433828	-1.044986
H	2.571560	2.802369	-2.108378
O	-2.425079	-0.670016	-2.007357
H	-2.099311	-0.470616	-2.915152
H	-1.749391	-0.250030	-1.420938
O	-1.193961	0.035879	-4.316751
H	-1.121554	0.988601	-4.062258
H	-1.670913	0.018473	-5.152428

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	1.412628
B1	F4	1.403928
B1	F2	1.409676
B1	O5	1.449046
O5	H6	0.978678
H7	O11	1.052524
H8	O19	0.962602
H9	O17	0.962574
H10	O21	0.983265
O11	H15	1.029920
O11	H12	1.032756
O13	H14	0.978405
O13	H16	0.967767
O17	H18	0.983717
O19	H20	0.984229
O21	H22	0.982560
O23	H25	0.978769
O23	H24	0.982645
O26	H27	0.962246
O26	H28	0.980162
O29	H30	0.993002
O29	H31	0.979247
O32	H33	0.982136
O32	H34	0.988922
O35	H37	0.979929
O35	H36	0.973451
O38	H40	0.985963
O38	H39	0.962904
O41	H42	0.962966
O41	H43	0.987902
O44	H46	0.962362
O44	H45	0.979900
O47	H49	0.962653
O47	H48	0.978415
O50	H51	0.965153
O50	H52	0.993990
O53	H54	0.963218
O53	H55	0.984093
O56	H58	0.989045
O56	H57	0.962213
O59	H60	0.977247
O59	H61	0.975741
O62	H63	0.984874
O62	H64	0.988347
O65	H66	0.988781
O65	H67	0.962363

Solvation input


CPCM Dielectric	-0.14748930Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1926.11687805	Eh
Nuclear Repulsion	3395.45107899	Eh
Electronic Energy	-5321.56795704	Eh
One Electron Energy	-9436.42313970	Eh
Two Electron Energy	4114.85518266	Eh
Potential Energy	-3840.04004189	Eh
Kinetic Energy	1913.92316384	Eh
Virial Ratio	2.00637106

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.21163	-0.70541	0.50622
y	-5.27696	4.14860	-1.12836
z	-31.79967	32.08102	0.28135
μ [Debye]			3.22379

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1926.11687805	Eh
Dispersion correction	-0.03495557	Eh
Final Single Point Energy	-1925.91360141	Eh
CPCM Dielectric	-0.1474893	Eh
Nuclear Repulsion	3395.45107899	Eh

JOB |

Atomic coordinates [Å]

67
/21H2O/21-agua-BF3/Neutral/water CONF68_orca
B	-0.107511	0.427797	3.121886
F	-0.512970	1.759825	2.897024
F	1.303990	0.389220	3.143209
F	-0.571537	0.013652	4.379122
O	-0.644382	-0.393096	2.054420
H	-0.378695	-1.333203	2.113727
H	-1.135337	-3.363373	-1.788161
H	-3.742492	-0.791931	2.625616
H	0.047020	-3.567249	2.917347
H	-1.014689	1.430217	-0.376537
O	-2.132997	-3.132168	-1.544459
H	-2.298532	-3.256450	-0.532761
O	-4.208598	0.920196	-0.204856
H	-3.969849	0.338707	0.545004
H	-2.270166	-2.132393	-1.752155
H	-3.845286	0.452346	-0.970448
O	-0.168828	-3.125456	2.089793
H	0.514195	-3.407405	1.440636
O	-3.326308	-0.815796	1.757879
H	-2.382370	-0.585665	1.912834
O	-0.552901	0.569764	-0.492568
H	-0.532205	0.181156	0.410752
O	-2.608091	-3.392933	0.926090
H	-1.738249	-3.407914	1.383084
H	-2.994844	-2.536749	1.201058
O	-1.214642	2.574573	-3.438285
H	-1.935991	2.506823	-2.805027
H	-0.451866	2.882349	-2.905102
O	0.215475	-3.641457	-2.188971
H	0.524955	-2.862420	-2.720450
H	0.764119	-3.650872	-1.377946
O	1.916440	0.011091	-1.484450
H	1.047826	0.347042	-1.171366
H	2.464418	0.808612	-1.690455
O	1.061224	-1.517825	-3.592973
H	0.289632	-1.017979	-3.912703
H	1.429976	-0.956907	-2.878340
O	1.647115	-3.650799	0.159545
H	2.279223	-4.362387	0.305647
H	2.145269	-2.812643	0.307458
O	0.890549	3.575244	-1.979037
H	0.939377	4.512140	-2.196296
H	0.859319	3.542083	-0.992006
O	1.089787	3.532274	0.720329
H	2.020654	3.239224	0.807358
H	0.572638	2.854930	1.167809
O	4.394972	0.524818	2.075315
H	3.901540	-0.148296	1.564383
H	3.889258	0.610528	2.890278
O	2.703646	-1.228098	0.721807
H	2.005695	-0.999050	1.348053
H	2.458886	-0.736479	-0.106728
O	-2.173249	2.735097	-0.020541
H	-2.002194	2.855547	0.919490
H	-2.958311	2.142532	-0.056398
O	3.726399	2.750332	0.735388
H	4.336407	3.443263	1.006791
H	3.987906	1.944367	1.245691
O	3.353095	2.239449	-1.969076
H	3.604512	2.432600	-1.044456
H	2.561514	2.793331	-2.106747
O	-2.423810	-0.667032	-2.004055
H	-2.096434	-0.466039	-2.911151
H	-1.749610	-0.244565	-1.416559
O	-1.187711	0.038707	-4.309084
H	-1.121757	0.992296	-4.055875
H	-1.667145	0.017690	-5.143319

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	1.412189
B1	F4	1.402668
B1	F2	1.410411
B1	O5	1.449683
O5	H6	0.978728
H7	O11	1.052697
H8	O19	0.962677
H9	O17	0.962609
H10	O21	0.983408
O11	H15	1.030293
O11	H12	1.032657
O13	H14	0.978479
O13	H16	0.967993
O17	H18	0.983575
O19	H20	0.983865
O21	H22	0.983581
O23	H25	0.978895
O23	H24	0.982697
O26	H27	0.962263
O26	H28	0.980223
O29	H30	0.992545
O29	H31	0.979214
O32	H33	0.982535
O32	H34	0.989322
O35	H37	0.980463
O35	H36	0.973359
O38	H40	0.986175
O38	H39	0.962945
O41	H42	0.962995
O41	H43	0.988082
O44	H46	0.962536
O44	H45	0.979778
O47	H49	0.962942
O47	H48	0.978575
O50	H51	0.965289
O50	H52	0.994016
O53	H54	0.963030
O53	H55	0.984247
O56	H58	0.989128
O56	H57	0.962249
O59	H60	0.977466
O59	H61	0.975879
O62	H63	0.985087
O62	H64	0.989028
O65	H66	0.988836
O65	H67	0.962417

Solvation input


CPCM Dielectric	-0.14713371Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1926.11737816	Eh
Nuclear Repulsion	3398.17708008	Eh
Electronic Energy	-5324.29445824	Eh
One Electron Energy	-9441.91573800	Eh
Two Electron Energy	4117.62127976	Eh
Potential Energy	-3840.04295048	Eh
Kinetic Energy	1913.92557231	Eh
Virial Ratio	2.00637005

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.19561	-0.67685	0.51875
y	-5.32969	4.19296	-1.13673
z	-31.52633	31.90443	0.37810
μ [Debye]			3.31822

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1926.11737816	Eh
Dispersion correction	-0.03500497	Eh
Final Single Point Energy	-1925.91365873	Eh
CPCM Dielectric	-0.14713371	Eh
Nuclear Repulsion	3398.17708008	Eh

JOB |

Atomic coordinates [Å]

67
/21H2O/21-agua-BF3/Neutral/water CONF68_orca
B	-0.107123	0.431514	3.100435
F	-0.510358	1.764671	2.876548
F	1.304387	0.391411	3.112015
F	-0.566033	0.020930	4.360141
O	-0.652604	-0.390121	2.037601
H	-0.387291	-1.330893	2.097459
H	-1.129657	-3.350790	-1.782328
H	-3.747102	-0.792556	2.630257
H	0.038563	-3.559971	2.913594
H	-1.016722	1.433211	-0.380647
O	-2.130314	-3.127600	-1.545132
H	-2.304161	-3.259867	-0.535582
O	-4.212982	0.915089	-0.207417
H	-3.978435	0.335210	0.545036
H	-2.271795	-2.126629	-1.746782
H	-3.843687	0.446262	-0.969870
O	-0.174146	-3.123472	2.082374
H	0.511036	-3.410156	1.437194
O	-3.336033	-0.817675	1.759919
H	-2.392239	-0.584302	1.908553
O	-0.554644	0.572734	-0.496520
H	-0.537483	0.182497	0.407047
O	-2.614175	-3.391967	0.923992
H	-1.743796	-3.405766	1.379936
H	-3.001786	-2.536157	1.199120
O	-1.224211	2.579795	-3.434295
H	-1.945566	2.507735	-2.801491
H	-0.461809	2.885787	-2.899452
O	0.219051	-3.636621	-2.185605
H	0.531961	-2.860091	-2.718388
H	0.771694	-3.648661	-1.376314
O	1.916920	0.005584	-1.469214
H	1.046541	0.341957	-1.160847
H	2.463947	0.803108	-1.678751
O	1.073098	-1.512316	-3.585639
H	0.301982	-1.012141	-3.906248
H	1.437304	-0.955008	-2.865103
O	1.650014	-3.656490	0.164037
H	2.278810	-4.370748	0.312351
H	2.150150	-2.819910	0.315131
O	0.883626	3.571168	-1.974325
H	0.937508	4.507635	-2.192507
H	0.854612	3.539294	-0.987021
O	1.089254	3.533973	0.723374
H	2.019536	3.239280	0.809430
H	0.571399	2.862035	1.178596
O	4.415862	0.522765	2.058811
H	3.914922	-0.152631	1.558122
H	3.925491	0.607841	2.883648
O	2.711105	-1.236714	0.731458
H	2.019439	-1.005325	1.363808
H	2.461179	-0.743915	-0.095021
O	-2.180897	2.734218	-0.020030
H	-2.008813	2.850811	0.919818
H	-2.964385	2.139402	-0.057144
O	3.727054	2.750449	0.732207
H	4.339190	3.443408	0.998935
H	3.994742	1.943503	1.237809
O	3.344522	2.233600	-1.967528
H	3.599173	2.431499	-1.044565
H	2.551434	2.785477	-2.105070
O	-2.422581	-0.663642	-2.002507
H	-2.092714	-0.464335	-2.909214
H	-1.748598	-0.240496	-1.414378
O	-1.181585	0.042959	-4.302693
H	-1.122145	0.997339	-4.050392
H	-1.662893	0.018136	-5.135835

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	1.412127
B1	F2	1.410685
B1	F4	1.402154
B1	O5	1.449914
O5	H6	0.979299
H7	O11	1.052326
H8	O19	0.962859
H9	O17	0.962654
H10	O21	0.983546
O11	H15	1.030836
O11	H12	1.032913
O13	H14	0.978498
O13	H16	0.968252
O17	H18	0.983829
O19	H20	0.983515
O21	H22	0.984384
O23	H25	0.978953
O23	H24	0.982667
O26	H27	0.962282
O26	H28	0.980278
O29	H30	0.992355
O29	H31	0.980057
O32	H33	0.982750
O32	H34	0.989540
O35	H37	0.981025
O35	H36	0.973440
O38	H40	0.986322
O38	H39	0.963092
O41	H42	0.963056
O41	H43	0.988244
O44	H46	0.962757
O44	H45	0.979630
O47	H49	0.963358
O47	H48	0.978668
O50	H51	0.965303
O50	H52	0.994174
O53	H54	0.962560
O53	H55	0.984397
O56	H58	0.989167
O56	H57	0.962313
O59	H60	0.977687
O59	H61	0.975948
O62	H63	0.985217
O62	H64	0.989546
O65	H67	0.962496
O65	H66	0.988954

Solvation input


CPCM Dielectric	-0.14673459Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1926.11777723	Eh
Nuclear Repulsion	3400.37448749	Eh
Electronic Energy	-5326.49226472	Eh
One Electron Energy	-9446.36025441	Eh
Two Electron Energy	4119.86798969	Eh
Potential Energy	-3840.04096694	Eh
Kinetic Energy	1913.92318970	Eh
Virial Ratio	2.00637151

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.18894	-0.65407	0.53487
y	-5.38391	4.23124	-1.15267
z	-31.26141	31.73455	0.47313
μ [Debye]			3.44654

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1926.11777723	Eh
Dispersion correction	-0.03504173	Eh
Final Single Point Energy	-1925.91369607	Eh
CPCM Dielectric	-0.14673459	Eh
Nuclear Repulsion	3400.37448749	Eh

JOB |

Atomic coordinates [Å]

67
/21H2O/21-agua-BF3/Neutral/water CONF68_orca
B	-0.108303	0.432841	3.090622
F	-0.507278	1.767255	2.867996
F	1.303365	0.389942	3.099098
F	-0.566601	0.023647	4.351381
O	-0.657787	-0.388404	2.030081
H	-0.395381	-1.330460	2.091019
H	-1.130022	-3.352834	-1.780967
H	-3.749481	-0.792753	2.631898
H	0.034103	-3.553447	2.911987
H	-1.018088	1.435196	-0.382697
O	-2.129440	-3.125298	-1.544655
H	-2.301773	-3.253165	-0.534562
O	-4.216801	0.912893	-0.209446
H	-3.983850	0.333779	0.543943
H	-2.267348	-2.124371	-1.750296
H	-3.845578	0.443296	-0.970510
O	-0.177666	-3.121614	2.078109
H	0.509373	-3.410463	1.435262
O	-3.341103	-0.818807	1.760243
H	-2.397661	-0.583014	1.906589
O	-0.556388	0.574712	-0.499548
H	-0.540445	0.183106	0.403683
O	-2.617479	-3.394218	0.922869
H	-1.747063	-3.408199	1.378657
H	-3.005568	-2.539352	1.199988
O	-1.229947	2.582874	-3.432692
H	-1.951395	2.509600	-2.800166
H	-0.467653	2.887654	-2.896957
O	0.221315	-3.633459	-2.183031
H	0.537852	-2.857219	-2.714476
H	0.778130	-3.649542	-1.375643
O	1.918032	0.002760	-1.460344
H	1.046737	0.338884	-1.154481
H	2.464618	0.799941	-1.672094
O	1.077191	-1.509428	-3.580842
H	0.305616	-1.009636	-3.900984
H	1.440093	-0.953942	-2.858142
O	1.651211	-3.659215	0.167576
H	2.277302	-4.375973	0.315817
H	2.152947	-2.824006	0.320527
O	0.879612	3.568785	-1.971688
H	0.936158	4.505005	-2.190275
H	0.851764	3.537592	-0.984289
O	1.089959	3.534804	0.725247
H	2.019734	3.238648	0.810521
H	0.570993	2.867392	1.185914
O	4.430819	0.521232	2.048970
H	3.925404	-0.154219	1.553162
H	3.949055	0.605148	2.878752
O	2.715618	-1.240274	0.737296
H	2.026981	-1.005459	1.371466
H	2.463786	-0.748225	-0.089238
O	-2.186722	2.734733	-0.020325
H	-2.014183	2.850755	0.919236
H	-2.968926	2.138279	-0.057530
O	3.728512	2.749643	0.729995
H	4.341813	3.442758	0.993651
H	3.999258	1.942597	1.233693
O	3.340477	2.231828	-1.967409
H	3.597101	2.430501	-1.045134
H	2.546359	2.782413	-2.104072
O	-2.422516	-0.662457	-2.002623
H	-2.093807	-0.461839	-2.909481
H	-1.747528	-0.240097	-1.414901
O	-1.179358	0.046232	-4.300277
H	-1.122506	1.000852	-4.048127
H	-1.659799	0.019709	-5.133844

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	1.412345
B1	F2	1.410462
B1	F4	1.402494
B1	O5	1.449525
O5	H6	0.979816
H7	O11	1.051880
H8	O19	0.962930
H9	O17	0.962641
H10	O21	0.983491
O11	H15	1.031097
O11	H12	1.032636
O13	H14	0.978383
O13	H16	0.968270
O17	H18	0.984230
O19	H20	0.983412
O21	H22	0.984599
O23	H25	0.978879
O23	H24	0.982630
O26	H27	0.962261
O26	H28	0.980304
O29	H30	0.992561
O29	H31	0.980906
O32	H33	0.982693
O32	H34	0.989491
O35	H37	0.981100
O35	H36	0.973453
O38	H40	0.986259
O38	H39	0.963176
O41	H42	0.963061
O41	H43	0.988284
O44	H46	0.962797
O44	H45	0.979521
O47	H49	0.963160
O47	H48	0.978521
O50	H51	0.965158
O50	H52	0.994329
O53	H54	0.962292
O53	H55	0.984370
O56	H58	0.989110
O56	H57	0.962321
O59	H60	0.977711
O59	H61	0.975932
O62	H63	0.985235
O62	H64	0.989653
O65	H67	0.962476
O65	H66	0.988995

Solvation input


CPCM Dielectric	-0.14652950Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1926.11787994	Eh
Nuclear Repulsion	3400.95935701	Eh
Electronic Energy	-5327.07723695	Eh
One Electron Energy	-9447.55868750	Eh
Two Electron Energy	4120.48145055	Eh
Potential Energy	-3840.03964694	Eh
Kinetic Energy	1913.92176701	Eh
Virial Ratio	2.00637232

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.20496	-0.65197	0.55300
y	-5.40289	4.24188	-1.16101
z	-31.14764	31.65527	0.50763
μ [Debye]			3.51415

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1926.11787994	Eh
Dispersion correction	-0.03504729	Eh
Final Single Point Energy	-1925.91371953	Eh
CPCM Dielectric	-0.1465295	Eh
Nuclear Repulsion	3400.95935701	Eh

JOB |

Atomic coordinates [Å]

67
/21H2O/21-agua-BF3/Neutral/water CONF68_orca
B	-0.110646	0.430389	3.099354
F	-0.507132	1.764873	2.876887
F	1.301399	0.386743	3.113861
F	-0.573970	0.019557	4.359028
O	-0.656298	-0.389220	2.036968
H	-0.396786	-1.332253	2.098371
H	-1.130335	-3.353792	-1.779354
H	-3.749134	-0.793001	2.628476
H	0.036627	-3.552457	2.913263
H	-1.019144	1.434309	-0.383630
O	-2.130093	-3.127728	-1.545224
H	-2.301894	-3.257356	-0.535345
O	-4.218393	0.915547	-0.209537
H	-3.982446	0.335524	0.541936
H	-2.269070	-2.126924	-1.750748
H	-3.851433	0.446334	-0.972599
O	-0.176681	-3.119836	2.080394
H	0.509929	-3.406722	1.435937
O	-3.337801	-0.818170	1.758299
H	-2.395003	-0.582768	1.909836
O	-0.557571	0.574001	-0.500444
H	-0.541508	0.182879	0.402227
O	-2.615003	-3.398330	0.923264
H	-1.744559	-3.411844	1.379032
H	-3.002485	-2.543091	1.199234
O	-1.228205	2.582133	-3.434401
H	-1.950158	2.512283	-2.802101
H	-0.465816	2.887021	-2.898965
O	0.221434	-3.635772	-2.181873
H	0.536794	-2.858949	-2.713950
H	0.780916	-3.649809	-1.376144
O	1.919791	0.004625	-1.463231
H	1.049120	0.339333	-1.155223
H	2.465443	0.801788	-1.675600
O	1.069919	-1.512073	-3.580060
H	0.297709	-1.012693	-3.899404
H	1.436733	-0.954611	-2.861650
O	1.650036	-3.657269	0.169006
H	2.276197	-4.374345	0.314851
H	2.151535	-2.822015	0.320551
O	0.881527	3.569571	-1.972257
H	0.934749	4.505966	-2.190479
H	0.852970	3.538054	-0.985009
O	1.091664	3.533805	0.726023
H	2.021834	3.238789	0.810804
H	0.572920	2.864873	1.183860
O	4.431959	0.520729	2.052768
H	3.930308	-0.153671	1.552710
H	3.943958	0.604014	2.877694
O	2.716318	-1.236274	0.735264
H	2.026155	-1.000055	1.367209
H	2.466880	-0.743360	-0.091593
O	-2.187244	2.736781	-0.021208
H	-2.016543	2.856247	0.918297
H	-2.969893	2.141185	-0.058427
O	3.730631	2.747936	0.730313
H	4.342816	3.441729	0.994464
H	4.002815	1.940910	1.233239
O	3.344348	2.235473	-1.968770
H	3.599720	2.431471	-1.045785
H	2.550061	2.785692	-2.105374
O	-2.423906	-0.664904	-2.006351
H	-2.095281	-0.464217	-2.913079
H	-1.750751	-0.241115	-1.418064
O	-1.181845	0.047096	-4.304859
H	-1.123255	1.001042	-4.050768
H	-1.659659	0.022540	-5.139905

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	1.412794
B1	F4	1.403649
B1	F2	1.409801
B1	O5	1.448502
O5	H6	0.980014
H7	O11	1.051398
H8	O19	0.962827
H9	O17	0.962461
H10	O21	0.983273
O11	H15	1.031098
O11	H12	1.032557
O13	H14	0.978166
O13	H16	0.968031
O17	H18	0.984409
O19	H20	0.983486
O21	H22	0.983895
O23	H25	0.978640
O23	H24	0.982639
O26	H27	0.962236
O26	H28	0.980248
O29	H30	0.992981
O29	H31	0.981028
O32	H33	0.982327
O32	H34	0.989093
O35	H37	0.980525
O35	H36	0.973483
O38	H40	0.985960
O38	H39	0.963092
O41	H42	0.962958
O41	H43	0.988164
O44	H46	0.962383
O44	H45	0.979509
O47	H49	0.962073
O47	H48	0.978022
O50	H51	0.965132
O50	H52	0.994422
O53	H54	0.962331
O53	H55	0.984205
O56	H58	0.989095
O56	H57	0.962234
O59	H60	0.977513
O59	H61	0.975855
O62	H63	0.985102
O62	H64	0.989351
O65	H66	0.988943
O65	H67	0.962399

Solvation input


CPCM Dielectric	-0.14662514Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1926.11756246	Eh
Nuclear Repulsion	3399.23907005	Eh
Electronic Energy	-5325.35663251	Eh
One Electron Energy	-9444.11559165	Eh
Two Electron Energy	4118.75895914	Eh
Potential Energy	-3840.04630996	Eh
Kinetic Energy	1913.92874750	Eh
Virial Ratio	2.00636848

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.22577	-0.67962	0.54615
y	-5.36574	4.21557	-1.15017
z	-31.26737	31.72143	0.45406
μ [Debye]			3.43597

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1926.11756246	Eh
Dispersion correction	-0.03501016	Eh
Final Single Point Energy	-1925.91373389	Eh
CPCM Dielectric	-0.14662514	Eh
Nuclear Repulsion	3399.23907005	Eh

JOB |

Atomic coordinates [Å]

67
/21H2O/21-agua-BF3/Neutral/water CONF68_orca
B	-0.110646	0.430389	3.099354
F	-0.507132	1.764873	2.876887
F	1.301399	0.386743	3.113861
F	-0.573970	0.019557	4.359028
O	-0.656298	-0.389220	2.036968
H	-0.396786	-1.332253	2.098371
H	-1.130335	-3.353792	-1.779354
H	-3.749134	-0.793001	2.628476
H	0.036627	-3.552457	2.913263
H	-1.019144	1.434309	-0.383630
O	-2.130093	-3.127728	-1.545224
H	-2.301894	-3.257356	-0.535345
O	-4.218393	0.915547	-0.209537
H	-3.982446	0.335524	0.541936
H	-2.269070	-2.126924	-1.750748
H	-3.851433	0.446334	-0.972599
O	-0.176681	-3.119836	2.080394
H	0.509929	-3.406722	1.435937
O	-3.337801	-0.818170	1.758299
H	-2.395003	-0.582768	1.909836
O	-0.557571	0.574001	-0.500444
H	-0.541508	0.182879	0.402227
O	-2.615003	-3.398330	0.923264
H	-1.744559	-3.411844	1.379032
H	-3.002485	-2.543091	1.199234
O	-1.228205	2.582133	-3.434401
H	-1.950158	2.512283	-2.802101
H	-0.465816	2.887021	-2.898965
O	0.221434	-3.635772	-2.181873
H	0.536794	-2.858949	-2.713950
H	0.780916	-3.649809	-1.376144
O	1.919791	0.004625	-1.463231
H	1.049120	0.339333	-1.155223
H	2.465443	0.801788	-1.675600
O	1.069919	-1.512073	-3.580060
H	0.297709	-1.012693	-3.899404
H	1.436733	-0.954611	-2.861650
O	1.650036	-3.657269	0.169006
H	2.276197	-4.374345	0.314851
H	2.151535	-2.822015	0.320551
O	0.881527	3.569571	-1.972257
H	0.934749	4.505966	-2.190479
H	0.852970	3.538054	-0.985009
O	1.091664	3.533805	0.726023
H	2.021834	3.238789	0.810804
H	0.572920	2.864873	1.183860
O	4.431959	0.520729	2.052768
H	3.930308	-0.153671	1.552710
H	3.943958	0.604014	2.877694
O	2.716318	-1.236274	0.735264
H	2.026155	-1.000055	1.367209
H	2.466880	-0.743360	-0.091593
O	-2.187244	2.736781	-0.021208
H	-2.016543	2.856247	0.918297
H	-2.969893	2.141185	-0.058427
O	3.730631	2.747936	0.730313
H	4.342816	3.441729	0.994464
H	4.002815	1.940910	1.233239
O	3.344348	2.235473	-1.968770
H	3.599720	2.431471	-1.045785
H	2.550061	2.785692	-2.105374
O	-2.423906	-0.664904	-2.006351
H	-2.095281	-0.464217	-2.913079
H	-1.750751	-0.241115	-1.418064
O	-1.181845	0.047096	-4.304859
H	-1.123255	1.001042	-4.050768
H	-1.659659	0.022540	-5.139905

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	1.412794
B1	F4	1.403649
B1	F2	1.409801
B1	O5	1.448502
O5	H6	0.980014
H7	O11	1.051398
H8	O19	0.962827
H9	O17	0.962461
H10	O21	0.983273
O11	H15	1.031098
O11	H12	1.032557
O13	H14	0.978166
O13	H16	0.968031
O17	H18	0.984409
O19	H20	0.983486
O21	H22	0.983895
O23	H25	0.978640
O23	H24	0.982639
O26	H27	0.962236
O26	H28	0.980248
O29	H30	0.992981
O29	H31	0.981028
O32	H33	0.982327
O32	H34	0.989093
O35	H37	0.980525
O35	H36	0.973483
O38	H40	0.985960
O38	H39	0.963092
O41	H42	0.962958
O41	H43	0.988164
O44	H46	0.962383
O44	H45	0.979509
O47	H49	0.962073
O47	H48	0.978022
O50	H51	0.965132
O50	H52	0.994422
O53	H54	0.962331
O53	H55	0.984205
O56	H58	0.989095
O56	H57	0.962234
O59	H60	0.977513
O59	H61	0.975855
O62	H63	0.985102
O62	H64	0.989351
O65	H66	0.988943
O65	H67	0.962399

Solvation input


CPCM Dielectric	-0.14662504Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1926.11753902	Eh
Nuclear Repulsion	3399.23907005	Eh
Electronic Energy	-5325.35660907	Eh
One Electron Energy	-9444.11395234	Eh
Two Electron Energy	4118.75734327	Eh
Potential Energy	-3840.04447814	Eh
Kinetic Energy	1913.92693911	Eh
Virial Ratio	2.00636942

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.22577	-0.67972	0.54605
y	-5.36574	4.21540	-1.15033
z	-31.26737	31.72097	0.45360
μ [Debye]			3.43584

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1926.11753902	Eh
Dispersion correction	-0.03501016	Eh
Final Single Point Energy	-1925.91371046	Eh
CPCM Dielectric	-0.14662504	Eh
Nuclear Repulsion	3399.23907005	Eh

Report data

This HTML file

Title:	/21H2O/21-agua-BF3/Neutral/water CONF68_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495639
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 )

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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