/6H2O/6Agua-BF3/gas CONF15

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF15_orca
B	0.546774	0.448081	0.546741
F	-0.388311	-0.059810	1.461873
F	0.244879	1.765508	0.240148
F	1.826863	0.322374	1.063319
O	0.483523	-0.339727	-0.737704
H	0.778985	-1.310296	-0.672951
H	-0.399925	-0.230439	-1.309883
H	-0.477570	2.686389	-1.500897
H	-2.354132	0.165624	0.881991
H	2.122495	-1.453946	2.068278
O	-1.594512	0.041770	-2.014414
H	-2.283536	0.086106	-1.317250
O	1.267274	-2.747782	-0.430409
H	1.487824	-2.767461	0.530041
H	-1.487321	0.966107	-2.322174
H	2.078970	-2.952851	-0.899319
O	-3.060970	0.414102	0.274841
H	-3.155149	1.363074	0.383887
O	-0.984439	2.694313	-2.320602
H	-0.365059	2.953183	-3.005702
O	1.812018	-2.361692	2.183651
H	0.956611	-2.258037	2.610415

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	1.385913
B1	F4	1.386104
B1	O5	1.508125
B1	F2	1.403497
O5	H6	1.016610
O5	H7	1.058212
H8	O19	0.963792
H9	O17	0.964361
H10	O21	0.966287
O11	H12	0.981202
O11	H15	0.980105
O13	H14	0.985644
O13	H16	0.959573
O17	H18	0.959848
O19	H20	0.959170
O21	H22	0.961558

Total SCF energy

	Value	Units
Total Energy	-781.68972714	Eh
Nuclear Repulsion	678.83613395	Eh
Electronic Energy	-1460.52586109	Eh
One Electron Energy	-2436.31320119	Eh
Two Electron Energy	975.78734010	Eh
Potential Energy	-1558.68730134	Eh
Kinetic Energy	776.99757420	Eh
Virial Ratio	2.00603883

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.97843	5.38054	0.40211
y	-5.00368	5.23198	0.22829
z	-7.52107	7.04000	-0.48107
μ [Debye]			1.69605

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68972714	Eh
Dispersion correction	-0.00833111	Eh
Final Single Point Energy	-781.62080921	Eh
Nuclear Repulsion	678.83613395	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF15_orca
B	0.547792	0.449466	0.544380
F	-0.387632	-0.060799	1.458740
F	0.243075	1.767035	0.238230
F	1.827309	0.325648	1.062871
O	0.486033	-0.338056	-0.739993
H	0.782355	-1.308480	-0.674268
H	-0.398970	-0.229766	-1.311311
H	-0.475670	2.687900	-1.499994
H	-2.353669	0.166285	0.883292
H	2.115482	-1.450654	2.069071
O	-1.595440	0.041157	-2.014451
H	-2.283976	0.087041	-1.316735
O	1.266377	-2.747377	-0.432278
H	1.481261	-2.767445	0.529520
H	-1.487030	0.965188	-2.322133
H	2.080313	-2.955294	-0.896115
O	-3.060996	0.412974	0.275726
H	-3.159447	1.361089	0.387889
O	-0.983319	2.696325	-2.319458
H	-0.362981	2.948484	-3.005789
O	1.813031	-2.360595	2.180625
H	0.961390	-2.265486	2.616077

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	1.386567
B1	F4	1.386120
B1	O5	1.507852
B1	F2	1.404081
O5	H6	1.016784
O5	H7	1.058943
H8	O19	0.964002
H9	O17	0.964522
H10	O21	0.965357
O11	H12	0.981323
O11	H15	0.979926
O13	H14	0.985715
O13	H16	0.959618
O17	H18	0.959789
O19	H20	0.958881
O21	H22	0.961227

Total SCF energy

	Value	Units
Total Energy	-781.68976004	Eh
Nuclear Repulsion	678.80054879	Eh
Electronic Energy	-1460.49030883	Eh
One Electron Energy	-2436.24703053	Eh
Two Electron Energy	975.75672170	Eh
Potential Energy	-1558.68562368	Eh
Kinetic Energy	776.99586363	Eh
Virial Ratio	2.00604108

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.98323	5.38278	0.39955
y	-5.02222	5.23608	0.21386
z	-7.49313	7.02968	-0.46345
μ [Debye]			1.64758

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68976004	Eh
Dispersion correction	-0.00832896	Eh
Final Single Point Energy	-781.62084583	Eh
Nuclear Repulsion	678.80054879	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF15_orca
B	0.549221	0.451790	0.539250
F	-0.387844	-0.060966	1.452229
F	0.241391	1.770024	0.234072
F	1.827078	0.330295	1.061918
O	0.491110	-0.334423	-0.745363
H	0.787211	-1.305132	-0.677471
H	-0.397103	-0.228039	-1.313898
H	-0.474585	2.691637	-1.498930
H	-2.351039	0.166488	0.884111
H	2.100087	-1.446325	2.066081
O	-1.596956	0.040956	-2.013088
H	-2.283297	0.085596	-1.312806
O	1.265055	-2.745649	-0.433092
H	1.481145	-2.762555	0.528458
H	-1.490675	0.965526	-2.318635
H	2.078378	-2.960183	-0.895143
O	-3.062247	0.409357	0.279133
H	-3.167848	1.356141	0.396016
O	-0.978995	2.699189	-2.320692
H	-0.353485	2.939797	-3.006170
O	1.812030	-2.360158	2.179189
H	0.966656	-2.278574	2.628776

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	1.387672
B1	F4	1.385951
B1	O5	1.507229
B1	F2	1.405183
O5	H6	1.017134
O5	H7	1.059940
H8	O19	0.964251
H9	O17	0.964780
H10	O21	0.964811
O11	H12	0.981556
O11	H15	0.979533
O13	H14	0.985677
O13	H16	0.959693
O17	H18	0.959798
O19	H20	0.958663
O21	H22	0.960959

Total SCF energy

	Value	Units
Total Energy	-781.68981824	Eh
Nuclear Repulsion	678.73859470	Eh
Electronic Energy	-1460.42841295	Eh
One Electron Energy	-2436.12000790	Eh
Two Electron Energy	975.69159495	Eh
Potential Energy	-1558.68198509	Eh
Kinetic Energy	776.99216685	Eh
Virial Ratio	2.00604594

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.98746	5.38476	0.39730
y	-5.05462	5.24594	0.19132
z	-7.44472	7.00231	-0.44240
μ [Debye]			1.58770

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68981824	Eh
Dispersion correction	-0.00832572	Eh
Final Single Point Energy	-781.62087283	Eh
Nuclear Repulsion	678.7385947	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF15_orca
B	0.549410	0.453335	0.534707
F	-0.390951	-0.059933	1.444886
F	0.242930	1.772712	0.231276
F	1.825109	0.330062	1.061610
O	0.495125	-0.330111	-0.751078
H	0.788950	-1.301622	-0.682128
H	-0.395204	-0.224575	-1.316871
H	-0.475343	2.694624	-1.499113
H	-2.346062	0.165777	0.885973
H	2.083907	-1.435848	2.064015
O	-1.598335	0.042895	-2.009696
H	-2.283548	0.087666	-1.308196
O	1.264247	-2.741938	-0.434484
H	1.474741	-2.761809	0.528460
H	-1.493703	0.967225	-2.316123
H	2.078768	-2.962640	-0.891698
O	-3.061934	0.402970	0.284064
H	-3.177750	1.348232	0.404919
O	-0.973925	2.701890	-2.324379
H	-0.339892	2.928143	-3.007405
O	1.814264	-2.356335	2.175404
H	0.974477	-2.295753	2.639865

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	1.388076
B1	F4	1.385724
B1	O5	1.506644
B1	F2	1.405756
O5	H6	1.017311
O5	H7	1.060163
H8	O19	0.964210
H9	O17	0.964898
H10	O21	0.965614
O11	H12	0.981643
O11	H15	0.979404
O13	H14	0.985882
O13	H16	0.959791
O17	H18	0.959969
O19	H20	0.959017
O21	H22	0.961580

Total SCF energy

	Value	Units
Total Energy	-781.68999085	Eh
Nuclear Repulsion	678.87972180	Eh
Electronic Energy	-1460.56971265	Eh
One Electron Energy	-2436.40673117	Eh
Two Electron Energy	975.83701853	Eh
Potential Energy	-1558.67841880	Eh
Kinetic Energy	776.98842795	Eh
Virial Ratio	2.00605101

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.99345	5.37996	0.38651
y	-5.08309	5.24945	0.16635
z	-7.39722	6.97921	-0.41800
μ [Debye]			1.50758

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68999085	Eh
Dispersion correction	-0.00832549	Eh
Final Single Point Energy	-781.62089058	Eh
Nuclear Repulsion	678.8797218	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF15_orca
B	0.549101	0.453823	0.534438
F	-0.392054	-0.058791	1.443665
F	0.244800	1.773388	0.231498
F	1.824520	0.328686	1.061816
O	0.494697	-0.329178	-0.751638
H	0.788754	-1.300670	-0.683204
H	-0.396200	-0.224188	-1.316177
H	-0.475577	2.694692	-1.499780
H	-2.344403	0.164267	0.885812
H	2.081355	-1.434273	2.062629
O	-1.598637	0.044386	-2.008544
H	-2.283989	0.089117	-1.307195
O	1.263459	-2.740842	-0.434142
H	1.475268	-2.760015	0.528536
H	-1.493743	0.968439	-2.316135
H	2.077186	-2.961460	-0.892555
O	-3.061567	0.400383	0.285084
H	-3.180788	1.344959	0.407450
O	-0.972027	2.701653	-2.326198
H	-0.335177	2.924160	-3.007835
O	1.814662	-2.355485	2.175758
H	0.975633	-2.298024	2.640752

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	1.387668
B1	F4	1.385814
B1	O5	1.506666
B1	F2	1.405432
O5	H6	1.017325
O5	H7	1.059917
H8	O19	0.964094
H9	O17	0.964857
H10	O21	0.965689
O11	H12	0.981631
O11	H15	0.979535
O13	H14	0.985890
O13	H16	0.959670
O17	H18	0.959902
O19	H20	0.959018
O21	H22	0.960984

Total SCF energy

	Value	Units
Total Energy	-781.69005065	Eh
Nuclear Repulsion	678.96907563	Eh
Electronic Energy	-1460.65912628	Eh
One Electron Energy	-2436.58055097	Eh
Two Electron Energy	975.92142469	Eh
Potential Energy	-1558.68178450	Eh
Kinetic Energy	776.99173385	Eh
Virial Ratio	2.00604680

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.99510	5.37795	0.38286
y	-5.08771	5.25280	0.16508
z	-7.39528	6.97747	-0.41781
μ [Debye]			1.50031

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.69005065	Eh
Dispersion correction	-0.00832668	Eh
Final Single Point Energy	-781.62089689	Eh
Nuclear Repulsion	678.96907563	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF15_orca
B	0.548639	0.456078	0.534583
F	-0.394302	-0.053655	1.442144
F	0.251362	1.776216	0.232301
F	1.823778	0.325372	1.062789
O	0.492497	-0.326905	-0.751839
H	0.786096	-1.298564	-0.683965
H	-0.398333	-0.221640	-1.315888
H	-0.473685	2.694401	-1.501857
H	-2.342495	0.158558	0.884487
H	2.077748	-1.431410	2.061026
O	-1.600519	0.047940	-2.005941
H	-2.285563	0.090792	-1.304084
O	1.261523	-2.738231	-0.434527
H	1.476368	-2.756124	0.527493
H	-1.494927	0.971857	-2.314491
H	2.073742	-2.956906	-0.896178
O	-3.062629	0.393446	0.286909
H	-3.189187	1.336183	0.413906
O	-0.965286	2.698985	-2.331025
H	-0.322600	2.913973	-3.009383
O	1.814773	-2.353448	2.174565
H	0.978254	-2.301729	2.643089

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	1.386547
B1	F4	1.386386
B1	O5	1.507016
B1	F2	1.404504
O5	H6	1.017314
O5	H7	1.059627
H8	O19	0.963956
H9	O17	0.964813
H10	O21	0.965506
O11	H12	0.981695
O11	H15	0.979783
O13	H14	0.985881
O13	H16	0.959500
O17	H18	0.959634
O19	H20	0.958872
O21	H22	0.960184

Total SCF energy

	Value	Units
Total Energy	-781.69015059	Eh
Nuclear Repulsion	679.11756659	Eh
Electronic Energy	-1460.80771717	Eh
One Electron Energy	-2436.87438545	Eh
Two Electron Energy	976.06666828	Eh
Potential Energy	-1558.68959468	Eh
Kinetic Energy	776.99944410	Eh
Virial Ratio	2.00603695

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.00328	5.37816	0.37488
y	-5.10614	5.27041	0.16427
z	-7.39274	6.98034	-0.41240
μ [Debye]			1.47686

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.69015059	Eh
Dispersion correction	-0.00832751	Eh
Final Single Point Energy	-781.6209043	Eh
Nuclear Repulsion	679.11756659	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF15_orca
B	0.549464	0.459456	0.533716
F	-0.394119	-0.048773	1.441245
F	0.255464	1.780166	0.231667
F	1.824668	0.326254	1.062206
O	0.491590	-0.323852	-0.752580
H	0.785718	-1.295412	-0.684510
H	-0.401296	-0.219763	-1.314338
H	-0.470401	2.695160	-1.502768
H	-2.341548	0.154485	0.884879
H	2.070823	-1.427547	2.058425
O	-1.602674	0.050737	-2.004584
H	-2.288022	0.093439	-1.302875
O	1.259200	-2.735703	-0.435534
H	1.474647	-2.753634	0.526418
H	-1.495478	0.974483	-2.313218
H	2.070996	-2.954610	-0.897951
O	-3.064071	0.385617	0.288613
H	-3.200762	1.326398	0.421092
O	-0.958099	2.698242	-2.334345
H	-0.309476	2.901723	-3.011115
O	1.816242	-2.352142	2.172461
H	0.982363	-2.309360	2.647297

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	1.386342
B1	F4	1.386791
B1	O5	1.507142
B1	F2	1.404370
O5	H6	1.017386
O5	H7	1.060025
H8	O19	0.964043
H9	O17	0.964881
H10	O21	0.965760
O11	H12	0.981795
O11	H15	0.979823
O13	H14	0.985947
O13	H16	0.959564
O17	H18	0.959846
O19	H20	0.959236
O21	H22	0.960549

Total SCF energy

	Value	Units
Total Energy	-781.69020456	Eh
Nuclear Repulsion	679.08911329	Eh
Electronic Energy	-1460.77931786	Eh
One Electron Energy	-2436.81983131	Eh
Two Electron Energy	976.04051346	Eh
Potential Energy	-1558.68709498	Eh
Kinetic Energy	776.99689041	Eh
Virial Ratio	2.00604033

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.02175	5.38413	0.36237
y	-5.14082	5.29407	0.15326
z	-7.37865	6.97778	-0.40087
μ [Debye]			1.42771

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.69020456	Eh
Dispersion correction	-0.00832492	Eh
Final Single Point Energy	-781.6209122	Eh
Nuclear Repulsion	679.08911329	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF15_orca
B	0.550594	0.463681	0.533954
F	-0.393326	-0.041876	1.442900
F	0.259808	1.785154	0.231077
F	1.826252	0.327980	1.061601
O	0.489822	-0.320857	-0.751634
H	0.783395	-1.292550	-0.683076
H	-0.403233	-0.216171	-1.314158
H	-0.463752	2.695237	-1.503822
H	-2.343668	0.150559	0.885597
H	2.068526	-1.426156	2.056337
O	-1.605223	0.052853	-2.003548
H	-2.291090	0.094884	-1.302223
O	1.256844	-2.733333	-0.437133
H	1.472747	-2.753254	0.524748
H	-1.496522	0.976912	-2.310791
H	2.068521	-2.951507	-0.900336
O	-3.068153	0.377055	0.289872
H	-3.214869	1.315578	0.427525
O	-0.948894	2.696651	-2.337019
H	-0.296243	2.889051	-3.013097
O	1.817938	-2.351802	2.169782
H	0.985731	-2.312549	2.647741

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	1.386572
B1	F4	1.387130
B1	O5	1.507292
B1	F2	1.404548
O5	H6	1.017385
O5	H7	1.060632
H8	O19	0.964148
H9	O17	0.964918
H10	O21	0.965652
O11	H12	0.981854
O11	H15	0.979847
O13	H14	0.986015
O13	H16	0.959675
O17	H18	0.959843
O19	H20	0.959194
O21	H22	0.960497

Total SCF energy

	Value	Units
Total Energy	-781.69018025	Eh
Nuclear Repulsion	678.92819747	Eh
Electronic Energy	-1460.61837772	Eh
One Electron Energy	-2436.49938615	Eh
Two Electron Energy	975.88100842	Eh
Potential Energy	-1558.68329156	Eh
Kinetic Energy	776.99311131	Eh
Virial Ratio	2.00604519

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.04231	5.39330	0.35099
y	-5.18221	5.32510	0.14289
z	-7.37440	6.98117	-0.39323
μ [Debye]			1.38810

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.69018025	Eh
Dispersion correction	-0.00831952	Eh
Final Single Point Energy	-781.62092092	Eh
Nuclear Repulsion	678.92819747	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF15_orca
B	0.551422	0.465957	0.535463
F	-0.390942	-0.038570	1.446926
F	0.260067	1.787569	0.231843
F	1.828110	0.330422	1.060316
O	0.487450	-0.319581	-0.749226
H	0.781805	-1.290973	-0.681452
H	-0.406147	-0.215237	-1.311300
H	-0.456641	2.693994	-1.504671
H	-2.348141	0.148728	0.885955
H	2.073540	-1.427555	2.055887
O	-1.605745	0.054090	-2.003995
H	-2.292485	0.094024	-1.303495
O	1.254809	-2.732530	-0.438655
H	1.471615	-2.754126	0.522927
H	-1.497023	0.979030	-2.308785
H	2.066398	-2.949535	-0.902613
O	-3.072541	0.372504	0.289224
H	-3.224429	1.309576	0.429317
O	-0.942244	2.695714	-2.337579
H	-0.289424	2.882694	-3.014470
O	1.818953	-2.352054	2.167475
H	0.986781	-2.308532	2.645267

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	1.386986
B1	F4	1.387001
B1	O5	1.507179
B1	F2	1.404764
O5	H6	1.017271
O5	H7	1.060816
H8	O19	0.964131
H9	O17	0.964841
H10	O21	0.965383
O11	H12	0.981788
O11	H15	0.979914
O13	H14	0.985957
O13	H16	0.959700
O17	H18	0.959583
O19	H20	0.958810
O21	H22	0.960567

Total SCF energy

	Value	Units
Total Energy	-781.69009323	Eh
Nuclear Repulsion	678.77568193	Eh
Electronic Energy	-1460.46577517	Eh
One Electron Energy	-2436.19858297	Eh
Two Electron Energy	975.73280780	Eh
Potential Energy	-1558.68439960	Eh
Kinetic Energy	776.99430637	Eh
Virial Ratio	2.00604353

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.05345	5.40047	0.34702
y	-5.20488	5.34229	0.13740
z	-7.38201	6.99119	-0.39082
μ [Debye]			1.37360

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.69009323	Eh
Dispersion correction	-0.00831511	Eh
Final Single Point Energy	-781.62092492	Eh
Nuclear Repulsion	678.77568193	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF15_orca
B	0.551422	0.465957	0.535463
F	-0.390942	-0.038570	1.446926
F	0.260067	1.787569	0.231843
F	1.828110	0.330422	1.060316
O	0.487450	-0.319581	-0.749226
H	0.781805	-1.290973	-0.681452
H	-0.406147	-0.215237	-1.311300
H	-0.456641	2.693994	-1.504671
H	-2.348141	0.148728	0.885955
H	2.073540	-1.427555	2.055887
O	-1.605745	0.054090	-2.003995
H	-2.292485	0.094024	-1.303495
O	1.254809	-2.732530	-0.438655
H	1.471615	-2.754126	0.522927
H	-1.497023	0.979030	-2.308785
H	2.066398	-2.949535	-0.902613
O	-3.072541	0.372504	0.289224
H	-3.224429	1.309576	0.429317
O	-0.942244	2.695714	-2.337579
H	-0.289424	2.882694	-3.014470
O	1.818953	-2.352054	2.167475
H	0.986781	-2.308532	2.645267

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	1.386986
B1	F4	1.387001
B1	O5	1.507179
B1	F2	1.404764
O5	H6	1.017271
O5	H7	1.060816
H8	O19	0.964131
H9	O17	0.964841
H10	O21	0.965383
O11	H12	0.981788
O11	H15	0.979914
O13	H14	0.985957
O13	H16	0.959700
O17	H18	0.959583
O19	H20	0.958810
O21	H22	0.960567

Total SCF energy

	Value	Units
Total Energy	-781.69009610	Eh
Nuclear Repulsion	678.77568193	Eh
Electronic Energy	-1460.46577804	Eh
One Electron Energy	-2436.19875986	Eh
Two Electron Energy	975.73298182	Eh
Potential Energy	-1558.68456231	Eh
Kinetic Energy	776.99446621	Eh
Virial Ratio	2.00604332

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.05345	5.40045	0.34699
y	-5.20488	5.34230	0.13742
z	-7.38201	6.99118	-0.39083
μ [Debye]			1.37360

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.6900961	Eh
Dispersion correction	-0.00831511	Eh
Final Single Point Energy	-781.62092779	Eh
Nuclear Repulsion	678.77568193	Eh

Report data

This HTML file

Title:	/6H2O/6Agua-BF3/gas CONF15_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498596
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H12BF3O6
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 )
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