/9H2O/9Agua-BF3/acidity/water CONF5

Title:	/9H2O/9Agua-BF3/acidity/water CONF5_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497837
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H17BF3O9
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 )

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF5_orca
B	-0.462967	-1.078888	1.387340
F	-1.626693	-0.739634	2.117831
F	0.265093	0.100059	1.125488
F	0.324030	-1.911505	2.208442
O	-0.778903	-1.691562	0.117402
H	-1.325050	-2.478984	0.216740
H	2.660875	-1.679734	1.478466
H	-2.495507	1.955646	0.510580
H	2.162546	0.736306	-1.391570
O	-0.891192	2.784227	0.213743
H	-0.934722	2.729941	-0.764595
O	3.201618	1.027436	-0.006461
H	3.268520	0.100207	0.312646
H	-0.354164	2.023784	0.469809
H	2.575645	1.440971	0.595242
O	-3.276118	1.368714	0.578579
H	-2.987019	0.683073	1.190748
O	3.260391	-1.621579	0.727444
H	2.711306	-1.914123	-0.035005
O	1.545979	0.476936	-2.112877
H	0.672422	0.527975	-1.705008
O	-2.368887	0.057196	-1.728316
H	-1.728767	-0.534524	-1.305171
H	-2.803921	0.489159	-0.965626
O	-1.186525	2.433955	-2.534268
H	-1.569130	1.544967	-2.355633
H	-0.289019	2.257292	-2.860779
O	1.603474	-2.217223	-1.385033
H	1.642260	-1.309321	-1.758617
H	0.772980	-2.199041	-0.874389

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	O5	1.444966
B1	F2	1.415263
B1	F3	1.410161
B1	F4	1.409547
O5	H6	0.963420
H7	O18	0.962723
H8	O16	0.979013
H9	O20	0.983723
O10	H14	0.965527
O10	H11	0.980809
O12	H13	0.982883
O12	H15	0.961717
O16	H17	0.963552
O18	H19	0.984076
O20	H21	0.965435
O22	H23	0.968988
O22	H24	0.978541
O25	H27	0.971255
O25	H26	0.984173
O28	H29	0.982525
O28	H30	0.975094

Solvation input


CPCM Dielectric	-0.12557288Eh
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	-1010.14462860	Eh
Nuclear Repulsion	1059.96719683	Eh
Electronic Energy	-2070.11182543	Eh
One Electron Energy	-3527.86901411	Eh
Two Electron Energy	1457.75718868	Eh
Potential Energy	-2014.02306870	Eh
Kinetic Energy	1003.87844010	Eh
Virial Ratio	2.00624198

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	3.45675	-3.58438	-0.12763
y	8.07930	-8.70733	-0.62803
z	-15.47437	15.81433	0.33996
μ [Debye]			1.84395

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.1446286	Eh
Dispersion correction	-0.01303355	Eh
Final Single Point Energy	-1010.05598783	Eh
CPCM Dielectric	-0.12557288	Eh
Nuclear Repulsion	1059.96719683	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF5_orca
B	-0.459848	-1.079069	1.386388
F	-1.622585	-0.737779	2.116967
F	0.269741	0.098100	1.122187
F	0.327548	-1.911153	2.207843
O	-0.775539	-1.691531	0.116321
H	-1.322787	-2.477468	0.214315
H	2.661165	-1.680391	1.478260
H	-2.493003	1.956230	0.512301
H	2.156740	0.741995	-1.385342
O	-0.891393	2.787546	0.211405
H	-0.932407	2.733899	-0.765941
O	3.200714	1.028890	-0.002624
H	3.265765	0.100379	0.313610
H	-0.357319	2.026887	0.468009
H	2.573990	1.441171	0.600016
O	-3.273281	1.368292	0.576840
H	-2.986007	0.682715	1.190200
O	3.260246	-1.622961	0.726980
H	2.709788	-1.914115	-0.034133
O	1.547768	0.460157	-2.105059
H	0.670558	0.558875	-1.716622
O	-2.370551	0.054320	-1.730576
H	-1.731452	-0.535313	-1.303566
H	-2.804596	0.491746	-0.970812
O	-1.189050	2.429795	-2.530092
H	-1.563870	1.540064	-2.351730
H	-0.298923	2.257824	-2.855553
O	1.602665	-2.224799	-1.376695
H	1.648458	-1.327278	-1.765798
H	0.766017	-2.195303	-0.879957

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	O5	1.444936
B1	F2	1.414985
B1	F3	1.409904
B1	F4	1.409661
O5	H6	0.962694
H7	O18	0.962610
H8	O16	0.979117
H9	O20	0.984008
O10	H14	0.964201
O10	H11	0.979676
O12	H13	0.983040
O12	H15	0.962254
O16	H17	0.963718
O18	H19	0.983396
O20	H21	0.964430
O22	H23	0.968737
O22	H24	0.978252
O25	H27	0.963237
O25	H26	0.981796
O28	H29	0.979307
O28	H30	0.973447

Solvation input


CPCM Dielectric	-0.12570320Eh
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	-1010.14480059	Eh
Nuclear Repulsion	1060.41750188	Eh
Electronic Energy	-2070.56230248	Eh
One Electron Energy	-3528.79515697	Eh
Two Electron Energy	1458.23285450	Eh
Potential Energy	-2014.05735749	Eh
Kinetic Energy	1003.91255690	Eh
Virial Ratio	2.00620795

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	3.41176	-3.56639	-0.15462
y	8.12854	-8.68418	-0.55564
z	-15.48710	15.78945	0.30236
μ [Debye]			1.65523

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14480059	Eh
Dispersion correction	-0.01303511	Eh
Final Single Point Energy	-1010.05616792	Eh
CPCM Dielectric	-0.1257032	Eh
Nuclear Repulsion	1060.41750188	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF5_orca
B	-0.457117	-1.077847	1.384382
F	-1.619186	-0.737452	2.115869
F	0.271323	0.099602	1.118668
F	0.331472	-1.909235	2.205645
O	-0.773538	-1.690880	0.114658
H	-1.320907	-2.476541	0.212314
H	2.662305	-1.681786	1.477810
H	-2.491533	1.957324	0.509770
H	2.162188	0.734230	-1.386316
O	-0.890000	2.790079	0.211431
H	-0.933264	2.736444	-0.765580
O	3.198071	1.030943	0.002611
H	3.263135	0.101391	0.315958
H	-0.356876	2.028829	0.466887
H	2.570276	1.440842	0.605924
O	-3.271679	1.369342	0.576073
H	-2.983377	0.683694	1.188902
O	3.258326	-1.624403	0.724091
H	2.704414	-1.916541	-0.034368
O	1.549420	0.463670	-2.106541
H	0.675349	0.563143	-1.715851
O	-2.371661	0.051772	-1.731191
H	-1.733243	-0.538027	-1.303574
H	-2.806082	0.489071	-0.971724
O	-1.191470	2.428157	-2.525710
H	-1.564448	1.537869	-2.350311
H	-0.304949	2.258624	-2.856372
O	1.599437	-2.226145	-1.377817
H	1.645687	-1.328024	-1.762682
H	0.766486	-2.196414	-0.875820

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	O5	1.445037
B1	F2	1.414689
B1	F3	1.409828
B1	F4	1.409805
O5	H6	0.962503
H7	O18	0.962614
H8	O16	0.979156
H9	O20	0.983571
O10	H14	0.963836
O10	H11	0.979438
O12	H13	0.983100
O12	H15	0.962357
O16	H17	0.963738
O18	H19	0.983577
O20	H21	0.962566
O22	H23	0.968657
O22	H24	0.978132
O25	H27	0.961248
O25	H26	0.981066
O28	H29	0.978203
O28	H30	0.972981

Solvation input


CPCM Dielectric	-0.12562028Eh
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	-1010.14484578	Eh
Nuclear Repulsion	1060.66680745	Eh
Electronic Energy	-2070.81165324	Eh
One Electron Energy	-3529.28897423	Eh
Two Electron Energy	1458.47732099	Eh
Potential Energy	-2014.07916500	Eh
Kinetic Energy	1003.93431922	Eh
Virial Ratio	2.00618619

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	3.38844	-3.54542	-0.15698
y	8.11021	-8.67952	-0.56931
z	-15.46513	15.77356	0.30843
μ [Debye]			1.69347

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14484578	Eh
Dispersion correction	-0.01303988	Eh
Final Single Point Energy	-1010.05619577	Eh
CPCM Dielectric	-0.12562028	Eh
Nuclear Repulsion	1060.66680745	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF5_orca
B	-0.452501	-1.075696	1.381029
F	-1.613171	-0.736344	2.114310
F	0.274264	0.102103	1.112866
F	0.338084	-1.906349	2.201474
O	-0.770808	-1.689814	0.112106
H	-1.318584	-2.475139	0.209607
H	2.660104	-1.685632	1.475980
H	-2.489048	1.959246	0.507947
H	2.165256	0.735406	-1.382453
O	-0.888807	2.794819	0.210684
H	-0.933834	2.738745	-0.766202
O	3.196557	1.032347	0.011991
H	3.259658	0.101886	0.322732
H	-0.355274	2.034280	0.467052
H	2.566737	1.440639	0.614371
O	-3.268621	1.370568	0.574585
H	-2.979782	0.685130	1.187354
O	3.256424	-1.627391	0.722616
H	2.702157	-1.918199	-0.036453
O	1.559142	0.461369	-2.106561
H	0.682041	0.573142	-1.726930
O	-2.374280	0.045650	-1.731902
H	-1.735393	-0.542788	-1.303116
H	-2.808054	0.484531	-0.973131
O	-1.198988	2.426593	-2.520843
H	-1.567845	1.534842	-2.345605
H	-0.314086	2.261835	-2.857574
O	1.594943	-2.230533	-1.373423
H	1.641597	-1.334684	-1.761907
H	0.760678	-2.198826	-0.873484

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	O5	1.445208
B1	F2	1.414219
B1	F4	1.410014
B1	F3	1.409720
O5	H6	0.962445
H7	O18	0.962573
H8	O16	0.979141
H9	O20	0.983261
O10	H14	0.963744
O10	H11	0.979529
O12	H13	0.983005
O12	H15	0.962412
O16	H17	0.963711
O18	H19	0.983853
O20	H21	0.962247
O22	H23	0.968655
O22	H24	0.978013
O25	H27	0.961033
O25	H26	0.980808
O28	H29	0.977569
O28	H30	0.973110

Solvation input


CPCM Dielectric	-0.12576058Eh
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	-1010.14491953	Eh
Nuclear Repulsion	1060.89268157	Eh
Electronic Energy	-2071.03760110	Eh
One Electron Energy	-3529.74935875	Eh
Two Electron Energy	1458.71175766	Eh
Potential Energy	-2014.07948353	Eh
Kinetic Energy	1003.93456400	Eh
Virial Ratio	2.00618602

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	3.33612	-3.51661	-0.18049
y	8.10247	-8.65751	-0.55504
z	-15.44511	15.73758	0.29247
μ [Debye]			1.65936

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14491953	Eh
Dispersion correction	-0.01303904	Eh
Final Single Point Energy	-1010.05622243	Eh
CPCM Dielectric	-0.12576058	Eh
Nuclear Repulsion	1060.89268157	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF5_orca
B	-0.449503	-1.073585	1.378249
F	-1.608771	-0.734068	2.113136
F	0.275993	0.104245	1.107589
F	0.343425	-1.903099	2.197847
O	-0.769356	-1.689253	0.110242
H	-1.317458	-2.474400	0.208523
H	2.658854	-1.690065	1.475380
H	-2.487069	1.960126	0.506683
H	2.172802	0.736216	-1.384140
O	-0.888432	2.799018	0.210059
H	-0.935131	2.741647	-0.767167
O	3.195519	1.032072	0.020481
H	3.259045	0.101168	0.329221
H	-0.353290	2.039319	0.466421
H	2.563741	1.438430	0.622015
O	-3.266105	1.370805	0.573509
H	-2.976786	0.686206	1.186887
O	3.253910	-1.630759	0.721022
H	2.698273	-1.921521	-0.037345
O	1.566294	0.463292	-2.108234
H	0.689061	0.579038	-1.729548
O	-2.376094	0.039746	-1.732006
H	-1.736799	-0.547996	-1.302503
H	-2.809515	0.479775	-0.973727
O	-1.206135	2.425474	-2.516986
H	-1.574749	1.532653	-2.343868
H	-0.321721	2.263025	-2.860287
O	1.590022	-2.232932	-1.372544
H	1.642908	-1.336568	-1.760251
H	0.755638	-2.196266	-0.871540

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	O5	1.445405
B1	F2	1.413942
B1	F4	1.410166
B1	F3	1.409569
O5	H6	0.962565
H7	O18	0.962634
H8	O16	0.979113
H9	O20	0.983184
O10	H14	0.963971
O10	H11	0.980022
O12	H13	0.982822
O12	H15	0.962348
O16	H17	0.963646
O18	H19	0.984071
O20	H21	0.962465
O22	H23	0.968820
O22	H24	0.977991
O25	H27	0.962514
O25	H26	0.981313
O28	H29	0.978050
O28	H30	0.973933

Solvation input


CPCM Dielectric	-0.12572068Eh
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	-1010.14500248	Eh
Nuclear Repulsion	1061.02515273	Eh
Electronic Energy	-2071.17015520	Eh
One Electron Energy	-3530.03095260	Eh
Two Electron Energy	1458.86079740	Eh
Potential Energy	-2014.07047563	Eh
Kinetic Energy	1003.92547315	Eh
Virial Ratio	2.00619521

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	3.30710	-3.49459	-0.18749
y	8.08663	-8.63743	-0.55080
z	-15.42116	15.71091	0.28976
μ [Debye]			1.65215

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14500248	Eh
Dispersion correction	-0.01303747	Eh
Final Single Point Energy	-1010.05623776	Eh
CPCM Dielectric	-0.12572068	Eh
Nuclear Repulsion	1061.02515273	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF5_orca
B	-0.449503	-1.073585	1.378249
F	-1.608771	-0.734068	2.113136
F	0.275993	0.104245	1.107589
F	0.343425	-1.903099	2.197847
O	-0.769356	-1.689253	0.110242
H	-1.317458	-2.474400	0.208523
H	2.658854	-1.690065	1.475380
H	-2.487069	1.960126	0.506683
H	2.172802	0.736216	-1.384140
O	-0.888432	2.799018	0.210059
H	-0.935131	2.741647	-0.767167
O	3.195519	1.032072	0.020481
H	3.259045	0.101168	0.329221
H	-0.353290	2.039319	0.466421
H	2.563741	1.438430	0.622015
O	-3.266105	1.370805	0.573509
H	-2.976786	0.686206	1.186887
O	3.253910	-1.630759	0.721022
H	2.698273	-1.921521	-0.037345
O	1.566294	0.463292	-2.108234
H	0.689061	0.579038	-1.729548
O	-2.376094	0.039746	-1.732006
H	-1.736799	-0.547996	-1.302503
H	-2.809515	0.479775	-0.973727
O	-1.206135	2.425474	-2.516986
H	-1.574749	1.532653	-2.343868
H	-0.321721	2.263025	-2.860287
O	1.590022	-2.232932	-1.372544
H	1.642908	-1.336568	-1.760251
H	0.755638	-2.196266	-0.871540

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	O5	1.445405
B1	F2	1.413942
B1	F4	1.410166
B1	F3	1.409569
O5	H6	0.962565
H7	O18	0.962634
H8	O16	0.979113
H9	O20	0.983184
O10	H14	0.963971
O10	H11	0.980022
O12	H13	0.982822
O12	H15	0.962348
O16	H17	0.963646
O18	H19	0.984071
O20	H21	0.962465
O22	H23	0.968820
O22	H24	0.977991
O25	H27	0.962514
O25	H26	0.981313
O28	H29	0.978050
O28	H30	0.973933

Solvation input


CPCM Dielectric	-0.12572083Eh
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	-1010.14502771	Eh
Nuclear Repulsion	1061.02515273	Eh
Electronic Energy	-2071.17018043	Eh
One Electron Energy	-3530.03214910	Eh
Two Electron Energy	1458.86196867	Eh
Potential Energy	-2014.07204967	Eh
Kinetic Energy	1003.92702197	Eh
Virial Ratio	2.00619368

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	3.30710	-3.49481	-0.18771
y	8.08663	-8.63745	-0.55081
z	-15.42116	15.71108	0.28993
μ [Debye]			1.65254

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14502771	Eh
Dispersion correction	-0.01303747	Eh
Final Single Point Energy	-1010.05626299	Eh
CPCM Dielectric	-0.12572083	Eh
Nuclear Repulsion	1061.02515273	Eh

Report data

This HTML file

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