/9H2O/9Agua-BF3/water CONF29

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF29_orca
B	-1.021234	-1.776209	-0.679956
F	-2.366519	-1.671896	-0.996778
F	-0.819368	-1.316964	0.629997
F	-0.565042	-3.079608	-0.806994
O	-0.254697	-0.938050	-1.663376
H	0.762632	-1.141816	-1.740760
H	-0.382547	0.089217	-1.623118
H	4.065237	0.264385	0.172314
H	1.587495	2.662979	0.460964
H	0.879496	-0.642429	2.141701
O	-0.483135	1.557827	-1.593660
H	-1.007975	1.849809	-0.790212
O	2.196295	-1.387033	-1.857376
H	2.351879	-2.302119	-1.600655
H	-0.955210	1.888950	-2.367030
H	2.610659	-0.838132	-1.144611
O	2.002175	2.560032	-0.418055
H	1.262145	2.301547	-0.989682
O	3.109420	0.179388	0.091379
H	2.770572	1.083846	-0.137473
O	1.613065	-0.086831	2.421220
H	2.208867	-0.065409	1.646604
O	-3.273777	0.315480	1.666995
H	-2.570549	-0.340792	1.721473
H	-3.815995	0.004485	0.934575
O	0.649841	2.420641	2.021457
H	0.973385	1.520119	2.259331
H	0.825080	2.983511	2.781771
O	-1.702822	2.347420	0.573204
H	-0.934836	2.396625	1.176608
H	-2.273636	1.646629	0.943130

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	1.402723
B1	F4	1.386758
B1	F2	1.386019
B1	O5	1.502400
O5	H7	1.035975
O5	H6	1.040417
H8	O19	0.962996
H9	O17	0.977360
H10	O21	0.961740
O11	H15	0.964675
O11	H12	1.003115
O13	H16	0.990466
O13	H14	0.963065
O17	H18	0.970163
O19	H20	0.992590
O21	H22	0.977481
O23	H24	0.963426
O23	H25	0.962890
O26	H27	0.986004
O26	H28	0.962086
O29	H31	0.976618
O29	H30	0.977916

Solvation input


CPCM Dielectric	-0.07718559Eh
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	-1010.60636893	Eh
Nuclear Repulsion	1078.02937096	Eh
Electronic Energy	-2088.63573989	Eh
One Electron Energy	-3548.42832701	Eh
Two Electron Energy	1459.79258712	Eh
Potential Energy	-2014.92869933	Eh
Kinetic Energy	1004.32233040	Eh
Virial Ratio	2.00625699

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.85868	-10.65087	2.20781
y	20.16251	-18.71148	1.45103
z	5.57356	-5.33386	0.23970
μ [Debye]			6.74290

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60636893	Eh
Dispersion correction	-0.01299722	Eh
Final Single Point Energy	-1010.51355518	Eh
CPCM Dielectric	-0.07718559	Eh
Nuclear Repulsion	1078.02937096	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF29_orca
B	-1.025638	-1.774780	-0.675688
F	-2.372407	-1.666462	-0.987813
F	-0.816037	-1.325054	0.637146
F	-0.577742	-3.080198	-0.806482
O	-0.254441	-0.939415	-1.655870
H	0.763117	-1.144018	-1.733009
H	-0.383594	0.087139	-1.618884
H	4.066522	0.269744	0.169376
H	1.588448	2.666014	0.461315
H	0.878245	-0.638178	2.122790
O	-0.484387	1.556107	-1.591403
H	-1.007656	1.852379	-0.787696
O	2.198843	-1.387536	-1.855587
H	2.355554	-2.303129	-1.598132
H	-0.954275	1.890473	-2.363949
H	2.612170	-0.837570	-1.142625
O	2.003266	2.560148	-0.417069
H	1.260341	2.307440	-0.987774
O	3.110800	0.180432	0.091307
H	2.768270	1.083237	-0.139070
O	1.610249	-0.086339	2.416142
H	2.216027	-0.063948	1.648717
O	-3.269092	0.311181	1.660229
H	-2.568220	-0.347925	1.708279
H	-3.815543	0.007317	0.927797
O	0.650383	2.419348	2.019230
H	0.970797	1.517343	2.255218
H	0.825626	2.978197	2.782485
O	-1.702212	2.349259	0.574089
H	-0.935072	2.399834	1.178325
H	-2.271443	1.644583	0.941618

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	1.403467
B1	F4	1.386302
B1	F2	1.386702
B1	O5	1.501112
O5	H7	1.035307
O5	H6	1.040787
H8	O19	0.963056
H9	O17	0.977159
H10	O21	0.962503
O11	H15	0.964066
O11	H12	1.003759
O13	H16	0.990766
O13	H14	0.963925
O17	H18	0.970311
O19	H20	0.992702
O21	H22	0.977962
O23	H24	0.963302
O23	H25	0.963015
O26	H27	0.985885
O26	H28	0.962071
O29	H31	0.977584
O29	H30	0.977836

Solvation input


CPCM Dielectric	-0.07707143Eh
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	-1010.60657858	Eh
Nuclear Repulsion	1078.35349365	Eh
Electronic Energy	-2088.96007223	Eh
One Electron Energy	-3549.06452916	Eh
Two Electron Energy	1460.10445693	Eh
Potential Energy	-2014.92486792	Eh
Kinetic Energy	1004.31828934	Eh
Virial Ratio	2.00626125

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.90051	-10.68663	2.21388
y	20.17902	-18.70916	1.46986
z	5.51665	-5.29939	0.21726
μ [Debye]			6.77711

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60657858	Eh
Dispersion correction	-0.0130104	Eh
Final Single Point Energy	-1010.51359251	Eh
CPCM Dielectric	-0.07707143	Eh
Nuclear Repulsion	1078.35349365	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF29_orca
B	-1.037772	-1.774849	-0.662452
F	-2.385150	-1.643808	-0.968835
F	-0.814039	-1.347907	0.658225
F	-0.616988	-3.087995	-0.805623
O	-0.253912	-0.943864	-1.631210
H	0.763396	-1.150791	-1.709546
H	-0.386226	0.081563	-1.603543
H	4.073540	0.286094	0.159856
H	1.591356	2.670065	0.462293
H	0.872304	-0.628810	2.072283
O	-0.487883	1.551986	-1.582764
H	-1.008187	1.854537	-0.777703
O	2.202640	-1.388579	-1.846705
H	2.364797	-2.303592	-1.586720
H	-0.954615	1.893032	-2.353419
H	2.617121	-0.834010	-1.137022
O	2.004939	2.564663	-0.416678
H	1.257847	2.314978	-0.983550
O	3.117943	0.188630	0.088399
H	2.767903	1.090058	-0.138332
O	1.601886	-0.088344	2.397435
H	2.226028	-0.060164	1.643643
O	-3.254375	0.299319	1.638164
H	-2.558058	-0.366023	1.668415
H	-3.811479	0.013476	0.905984
O	0.651136	2.416472	2.015192
H	0.972239	1.512012	2.242696
H	0.826633	2.965287	2.785781
O	-1.701120	2.354518	0.577215
H	-0.934342	2.405630	1.181965
H	-2.266671	1.642103	0.939610

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	1.405889
B1	F4	1.386330
B1	F2	1.387973
B1	O5	1.497820
O5	H7	1.034298
O5	H6	1.041091
H8	O19	0.963209
H9	O17	0.977113
H10	O21	0.964426
O11	H15	0.963359
O11	H12	1.005175
O13	H16	0.991459
O13	H14	0.964954
O17	H18	0.970481
O19	H20	0.993231
O21	H22	0.979056
O23	H24	0.963562
O23	H25	0.963410
O26	H27	0.986364
O26	H28	0.962187
O29	H31	0.979139
O29	H30	0.977897

Solvation input


CPCM Dielectric	-0.07693125Eh
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	-1010.60718550	Eh
Nuclear Repulsion	1079.31164788	Eh
Electronic Energy	-2089.91883337	Eh
One Electron Energy	-3550.92785434	Eh
Two Electron Energy	1461.00902096	Eh
Potential Energy	-2014.91262280	Eh
Kinetic Energy	1004.30543730	Eh
Virial Ratio	2.00627473

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.04183	-10.79423	2.24760
y	20.21769	-18.72182	1.49587
z	5.37084	-5.20375	0.16708
μ [Debye]			6.87567

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.6071855	Eh
Dispersion correction	-0.01305406	Eh
Final Single Point Energy	-1010.51366729	Eh
CPCM Dielectric	-0.07693125	Eh
Nuclear Repulsion	1079.31164788	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF29_orca
B	-1.046328	-1.778399	-0.655439
F	-2.392240	-1.627823	-0.960899
F	-0.817729	-1.365007	0.670004
F	-0.643200	-3.096457	-0.807487
O	-0.253516	-0.947420	-1.614540
H	0.763333	-1.154907	-1.693445
H	-0.387411	0.077872	-1.590778
H	4.081030	0.298834	0.154068
H	1.591814	2.674656	0.463280
H	0.868341	-0.626061	2.050761
O	-0.489340	1.549014	-1.574935
H	-1.008856	1.855165	-0.769910
O	2.202964	-1.389407	-1.837280
H	2.369758	-2.302918	-1.575464
H	-0.954990	1.891042	-2.345873
H	2.620641	-0.831038	-1.132179
O	2.005407	2.569747	-0.415908
H	1.258188	2.317410	-0.981489
O	3.125688	0.197824	0.084417
H	2.772396	1.097765	-0.144082
O	1.598067	-0.089732	2.380912
H	2.223399	-0.062057	1.628624
O	-3.245786	0.293223	1.622481
H	-2.548538	-0.371573	1.644280
H	-3.804430	0.014399	0.889122
O	0.652577	2.415969	2.013887
H	0.969125	1.507815	2.235606
H	0.829141	2.957751	2.789329
O	-1.700709	2.358451	0.580528
H	-0.933207	2.408249	1.184845
H	-2.264700	1.643353	0.940643

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	1.407107
B1	F4	1.386689
B1	F2	1.388329
B1	O5	1.496313
O5	H7	1.034271
O5	H6	1.040797
H8	O19	0.963189
H9	O17	0.977260
H10	O21	0.963924
O11	H15	0.963410
O11	H12	1.005828
O13	H16	0.991664
O13	H14	0.964816
O17	H18	0.970511
O19	H20	0.993439
O21	H22	0.978644
O23	H24	0.963630
O23	H25	0.963141
O26	H27	0.986968
O26	H28	0.962296
O29	H31	0.979354
O29	H30	0.978130

Solvation input


CPCM Dielectric	-0.07677129Eh
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	-1010.60749860	Eh
Nuclear Repulsion	1079.86122926	Eh
Electronic Energy	-2090.46872786	Eh
One Electron Energy	-3551.98776799	Eh
Two Electron Energy	1461.51904013	Eh
Potential Energy	-2014.91108020	Eh
Kinetic Energy	1004.30358161	Eh
Virial Ratio	2.00627690

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.14384	-10.87210	2.27174
y	20.24859	-18.75318	1.49540
z	5.30189	-5.15620	0.14570
μ [Debye]			6.92296

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.6074986	Eh
Dispersion correction	-0.01308086	Eh
Final Single Point Energy	-1010.5136887	Eh
CPCM Dielectric	-0.07677129	Eh
Nuclear Repulsion	1079.86122926	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF29_orca
B	-1.106720	-1.806844	-0.615340
F	-2.440964	-1.521728	-0.915876
F	-0.847857	-1.491023	0.743472
F	-0.822279	-3.155999	-0.833228
O	-0.251173	-0.973488	-1.507832
H	0.763059	-1.185063	-1.587281
H	-0.393265	0.051591	-1.504896
H	4.130499	0.381275	0.114248
H	1.598279	2.702360	0.469337
H	0.838258	-0.610655	1.877837
O	-0.497843	1.525323	-1.521237
H	-1.012379	1.857355	-0.717915
O	2.202261	-1.398653	-1.770999
H	2.403199	-2.298815	-1.487894
H	-0.956885	1.868665	-2.296093
H	2.643609	-0.805909	-1.105483
O	2.005465	2.605736	-0.415110
H	1.255668	2.335122	-0.969317
O	3.176424	0.260655	0.056660
H	2.802751	1.155070	-0.167916
O	1.561514	-0.106870	2.273680
H	2.220053	-0.056169	1.549495
O	-3.185887	0.254065	1.529271
H	-2.481230	-0.406455	1.483340
H	-3.756319	0.029892	0.785038
O	0.661332	2.414254	2.008508
H	0.965667	1.487312	2.187050
H	0.842177	2.911890	2.814585
O	-1.698691	2.385493	0.604280
H	-0.927445	2.427896	1.206790
H	-2.250422	1.649819	0.946108

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	1.418846
B1	F4	1.395923
B1	F2	1.397076
B1	O5	1.490968
O5	H7	1.034884
O5	H6	1.039107
H8	O19	0.963392
H9	O17	0.978460
H10	O21	0.966225
O11	H15	0.963849
O11	H12	1.010108
O13	H16	0.994507
O13	H14	0.964788
O17	H18	0.970862
O19	H20	0.995010
O21	H22	0.980147
O23	H24	0.966922
O23	H25	0.964121
O26	H27	0.991826
O26	H28	0.964420
O29	H31	0.981055
O29	H30	0.979610

Solvation input


CPCM Dielectric	-0.07676306Eh
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	-1010.60853873	Eh
Nuclear Repulsion	1082.25273160	Eh
Electronic Energy	-2092.86127033	Eh
One Electron Energy	-3556.53349617	Eh
Two Electron Energy	1463.67222584	Eh
Potential Energy	-2014.83527159	Eh
Kinetic Energy	1004.22673286	Eh
Virial Ratio	2.00635495

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.89324	-11.40044	2.49280
y	20.52951	-18.98608	1.54343
z	4.90846	-4.90531	0.00315
μ [Debye]			7.45240

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60853873	Eh
Dispersion correction	-0.01325634	Eh
Final Single Point Energy	-1010.51279554	Eh
CPCM Dielectric	-0.07676306	Eh
Nuclear Repulsion	1082.2527316	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF29_orca
B	-1.062046	-1.789323	-0.648925
F	-2.402109	-1.607047	-0.957961
F	-0.834305	-1.399366	0.684499
F	-0.683380	-3.111678	-0.817206
O	-0.253179	-0.955466	-1.589165
H	0.763462	-1.161905	-1.665513
H	-0.390206	0.070204	-1.569504
H	4.096114	0.320807	0.143472
H	1.593774	2.681815	0.465122
H	0.858673	-0.626180	2.006997
O	-0.490946	1.541010	-1.558404
H	-1.009696	1.853092	-0.754378
O	2.200357	-1.392943	-1.815519
H	2.376426	-2.301482	-1.545850
H	-0.956048	1.880364	-2.331394
H	2.625859	-0.823676	-1.124132
O	2.004077	2.581476	-0.416600
H	1.257630	2.319835	-0.978848
O	3.141135	0.217726	0.074573
H	2.784515	1.117361	-0.150580
O	1.586299	-0.096627	2.348159
H	2.217350	-0.061157	1.601603
O	-3.231494	0.287321	1.600195
H	-2.529807	-0.372581	1.609028
H	-3.787418	0.018544	0.862077
O	0.655587	2.416330	2.014789
H	0.969781	1.503548	2.223979
H	0.833733	2.947038	2.797267
O	-1.700022	2.366769	0.588580
H	-0.931300	2.413564	1.192314
H	-2.261934	1.648468	0.944458

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	1.407818
B1	F4	1.385759
B1	F2	1.387262
B1	O5	1.494535
O5	H7	1.034970
O5	H6	1.040195
H8	O19	0.962994
H9	O17	0.977676
H10	O21	0.962423
O11	H15	0.963844
O11	H12	1.006456
O13	H16	0.991531
O13	H14	0.963932
O17	H18	0.970444
O19	H20	0.993587
O21	H22	0.978177
O23	H24	0.963283
O23	H25	0.962346
O26	H27	0.987750
O26	H28	0.962112
O29	H31	0.978954
O29	H30	0.978580

Solvation input


CPCM Dielectric	-0.07675662Eh
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	-1010.60796529	Eh
Nuclear Repulsion	1080.67011921	Eh
Electronic Energy	-2091.27808450	Eh
One Electron Energy	-3553.53481836	Eh
Two Electron Energy	1462.25673386	Eh
Potential Energy	-2014.92896232	Eh
Kinetic Energy	1004.32099704	Eh
Virial Ratio	2.00625992

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.34435	-11.00864	2.33571
y	20.34327	-18.84093	1.50234
z	5.25194	-5.12428	0.12766
μ [Debye]			7.06640

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60796529	Eh
Dispersion correction	-0.01312292	Eh
Final Single Point Energy	-1010.51371244	Eh
CPCM Dielectric	-0.07675662	Eh
Nuclear Repulsion	1080.67011921	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF29_orca
B	-1.070293	-1.796311	-0.648173
F	-2.407810	-1.598577	-0.958834
F	-0.842345	-1.420425	0.690104
F	-0.702926	-3.120433	-0.826645
O	-0.252963	-0.959420	-1.578171
H	0.763796	-1.166482	-1.653384
H	-0.389844	0.066518	-1.556775
H	4.103637	0.332748	0.138459
H	1.594726	2.687058	0.465536
H	0.852842	-0.625917	1.983166
O	-0.491353	1.536597	-1.550522
H	-1.009514	1.853021	-0.747456
O	2.199284	-1.395991	-1.803536
H	2.379521	-2.301766	-1.527522
H	-0.956840	1.872349	-2.324931
H	2.628357	-0.819632	-1.120053
O	2.003219	2.588355	-0.417228
H	1.256915	2.322019	-0.977541
O	3.148777	0.228411	0.069731
H	2.789996	1.127264	-0.155285
O	1.580286	-0.100741	2.332267
H	2.215825	-0.059920	1.589725
O	-3.225178	0.285205	1.592715
H	-2.520348	-0.371778	1.594702
H	-3.778314	0.022580	0.850036
O	0.658057	2.417306	2.015422
H	0.966771	1.500847	2.218081
H	0.836761	2.941056	2.802674
O	-1.699353	2.371880	0.592914
H	-0.930201	2.417843	1.196335
H	-2.260615	1.652235	0.947358

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	1.408629
B1	F4	1.385680
B1	F2	1.387285
B1	O5	1.494427
O5	H7	1.035250
O5	H6	1.040351
H8	O19	0.962999
H9	O17	0.977692
H10	O21	0.962734
O11	H15	0.963907
O11	H12	1.006742
O13	H16	0.991687
O13	H14	0.963897
O17	H18	0.970492
O19	H20	0.993626
O21	H22	0.978236
O23	H24	0.963543
O23	H25	0.962550
O26	H27	0.988065
O26	H28	0.962297
O29	H31	0.979048
O29	H30	0.978685

Solvation input


CPCM Dielectric	-0.07687809Eh
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	-1010.60809576	Eh
Nuclear Repulsion	1080.70898257	Eh
Electronic Energy	-2091.31707833	Eh
One Electron Energy	-3553.57369371	Eh
Two Electron Energy	1462.25661538	Eh
Potential Energy	-2014.92319028	Eh
Kinetic Energy	1004.31509452	Eh
Virial Ratio	2.00626596

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.44409	-11.07757	2.36652
y	20.41067	-18.89796	1.51272
z	5.25142	-5.12969	0.12173
μ [Debye]			7.14582

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60809576	Eh
Dispersion correction	-0.01313827	Eh
Final Single Point Energy	-1010.51371349	Eh
CPCM Dielectric	-0.07687809	Eh
Nuclear Repulsion	1080.70898257	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF29_orca
B	-1.070293	-1.796311	-0.648173
F	-2.407810	-1.598577	-0.958834
F	-0.842345	-1.420425	0.690104
F	-0.702926	-3.120433	-0.826645
O	-0.252963	-0.959420	-1.578171
H	0.763796	-1.166482	-1.653384
H	-0.389844	0.066518	-1.556775
H	4.103637	0.332748	0.138459
H	1.594726	2.687058	0.465536
H	0.852842	-0.625917	1.983166
O	-0.491353	1.536597	-1.550522
H	-1.009514	1.853021	-0.747456
O	2.199284	-1.395991	-1.803536
H	2.379521	-2.301766	-1.527522
H	-0.956840	1.872349	-2.324931
H	2.628357	-0.819632	-1.120053
O	2.003219	2.588355	-0.417228
H	1.256915	2.322019	-0.977541
O	3.148777	0.228411	0.069731
H	2.789996	1.127264	-0.155285
O	1.580286	-0.100741	2.332267
H	2.215825	-0.059920	1.589725
O	-3.225178	0.285205	1.592715
H	-2.520348	-0.371778	1.594702
H	-3.778314	0.022580	0.850036
O	0.658057	2.417306	2.015422
H	0.966771	1.500847	2.218081
H	0.836761	2.941056	2.802674
O	-1.699353	2.371880	0.592914
H	-0.930201	2.417843	1.196335
H	-2.260615	1.652235	0.947358

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	1.408629
B1	F4	1.385680
B1	F2	1.387285
B1	O5	1.494427
O5	H7	1.035250
O5	H6	1.040351
H8	O19	0.962999
H9	O17	0.977692
H10	O21	0.962734
O11	H15	0.963907
O11	H12	1.006742
O13	H16	0.991687
O13	H14	0.963897
O17	H18	0.970492
O19	H20	0.993626
O21	H22	0.978236
O23	H24	0.963543
O23	H25	0.962550
O26	H27	0.988065
O26	H28	0.962297
O29	H31	0.979048
O29	H30	0.978685

Solvation input


CPCM Dielectric	-0.07687773Eh
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	-1010.60808700	Eh
Nuclear Repulsion	1080.70898257	Eh
Electronic Energy	-2091.31706956	Eh
One Electron Energy	-3553.57350693	Eh
Two Electron Energy	1462.25643736	Eh
Potential Energy	-2014.92260435	Eh
Kinetic Energy	1004.31451735	Eh
Virial Ratio	2.00626653

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.44409	-11.07762	2.36647
y	20.41067	-18.89800	1.51267
z	5.25142	-5.12961	0.12181
μ [Debye]			7.14565

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.608087	Eh
Dispersion correction	-0.01313827	Eh
Final Single Point Energy	-1010.51370472	Eh
CPCM Dielectric	-0.07687773	Eh
Nuclear Repulsion	1080.70898257	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-BF3/water CONF29_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497986
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H18BF3O9
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