/6H2O/6Agua-BF3/acidity/water CONF11

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF11_orca
B	-1.155408	-0.760205	-0.348906
F	-0.655961	-0.862277	-1.673634
F	-2.334890	-1.525436	-0.293970
F	-0.206284	-1.301970	0.532193
O	-1.385403	0.616805	0.044325
H	-2.045184	1.048352	-0.510828
H	2.233661	-1.512309	-0.323222
H	1.499613	1.926826	0.480906
H	-2.369278	0.647357	1.761750
O	1.755058	0.832065	-2.305637
H	1.479596	1.456754	-1.599972
O	2.503314	0.845097	1.576469
H	1.763413	0.420233	2.035012
H	0.971272	0.288831	-2.440937
H	2.734867	0.208131	0.864935
O	0.896380	2.343994	-0.165604
H	0.074462	1.832786	-0.070421
O	2.949040	-0.894145	-0.514057
H	2.576219	-0.300036	-1.201213
O	-2.916259	0.516171	2.549453
H	-3.188124	-0.402610	2.477448

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	F3	1.407045
B1	F2	1.419426
B1	F4	1.403810
B1	O5	1.450409
O5	H6	0.964230
H7	O18	0.964527
H8	O16	0.977699
H9	O20	0.967923
O10	H11	0.981875
O10	H14	0.963187
O12	H13	0.968620
O12	H15	0.982661
O16	H17	0.972596
O18	H19	0.981909
O20	H21	0.960861

Solvation input


CPCM Dielectric	-0.11455046Eh
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	-781.26917281	Eh
Nuclear Repulsion	648.88966166	Eh
Electronic Energy	-1430.15883447	Eh
One Electron Energy	-2390.68541655	Eh
Two Electron Energy	960.52658208	Eh
Potential Energy	-1557.79720872	Eh
Kinetic Energy	776.52803591	Eh
Virial Ratio	2.00610556

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	9.52846	-10.41679	-0.88834
y	9.50038	-10.11295	-0.61257
z	3.41013	-3.68133	-0.27119
μ [Debye]			2.82806

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.26917281	Eh
Dispersion correction	-0.00777168	Eh
Final Single Point Energy	-781.20740327	Eh
CPCM Dielectric	-0.11455046	Eh
Nuclear Repulsion	648.88966166	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF11_orca
B	-1.153598	-0.758544	-0.347374
F	-0.655213	-0.868242	-1.670857
F	-2.331253	-1.525738	-0.287622
F	-0.201460	-1.292581	0.534825
O	-1.383479	0.620854	0.037115
H	-2.046476	1.045865	-0.517126
H	2.229488	-1.509707	-0.328004
H	1.491802	1.922620	0.489712
H	-2.370914	0.637612	1.745879
O	1.756591	0.835604	-2.302071
H	1.475068	1.461377	-1.599101
O	2.499603	0.844289	1.572766
H	1.772166	0.419823	2.040198
H	0.973228	0.290913	-2.438905
H	2.729145	0.202039	0.866539
O	0.895223	2.341216	-0.162222
H	0.070565	1.832394	-0.072000
O	2.946176	-0.894405	-0.514048
H	2.577749	-0.303642	-1.206516
O	-2.896614	0.516556	2.550445
H	-3.197536	-0.393836	2.482592

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	F3	1.406779
B1	F2	1.418460
B1	F4	1.403580
B1	O5	1.450316
O5	H6	0.963007
H7	O18	0.962731
H8	O16	0.977828
H9	O20	0.968680
O10	H11	0.982351
O10	H14	0.963882
O12	H13	0.963239
O12	H15	0.981800
O16	H17	0.973191
O18	H19	0.981963
O20	H21	0.961234

Solvation input


CPCM Dielectric	-0.11465320Eh
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	-781.26949688	Eh
Nuclear Repulsion	649.55265737	Eh
Electronic Energy	-1430.82215424	Eh
One Electron Energy	-2392.04053130	Eh
Two Electron Energy	961.21837706	Eh
Potential Energy	-1557.81361263	Eh
Kinetic Energy	776.54411576	Eh
Virial Ratio	2.00608514

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	9.47790	-10.41498	-0.93707
y	9.48270	-10.10967	-0.62697
z	3.38131	-3.66308	-0.28176
μ [Debye]			2.95395

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.26949688	Eh
Dispersion correction	-0.00778232	Eh
Final Single Point Energy	-781.20756733	Eh
CPCM Dielectric	-0.1146532	Eh
Nuclear Repulsion	649.55265737	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF11_orca
B	-1.150424	-0.757698	-0.347133
F	-0.651153	-0.873984	-1.668885
F	-2.326221	-1.526699	-0.283669
F	-0.197728	-1.283868	0.539170
O	-1.383896	0.623652	0.028473
H	-2.050424	1.041455	-0.526194
H	2.220413	-1.506396	-0.335075
H	1.486160	1.914563	0.492847
H	-2.358643	0.625949	1.733658
O	1.754877	0.839967	-2.299616
H	1.475774	1.462096	-1.591482
O	2.496042	0.843478	1.570447
H	1.779699	0.416123	2.047305
H	0.970909	0.294614	-2.432846
H	2.722783	0.201178	0.863736
O	0.889560	2.337752	-0.156962
H	0.064609	1.827793	-0.070178
O	2.942169	-0.896362	-0.515194
H	2.579021	-0.300468	-1.206383
O	-2.881529	0.523228	2.543177
H	-3.201604	-0.381860	2.489127

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	F3	1.406374
B1	F2	1.417682
B1	F4	1.403573
B1	O5	1.450420
O5	H6	0.962535
H7	O18	0.962037
H8	O16	0.978403
H9	O20	0.969166
O10	H11	0.983055
O10	H14	0.964244
O12	H13	0.960819
O12	H15	0.981530
O16	H17	0.973722
O18	H19	0.982196
O20	H21	0.961537

Solvation input


CPCM Dielectric	-0.11471411Eh
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	-781.26980881	Eh
Nuclear Repulsion	650.28933673	Eh
Electronic Energy	-1431.55914554	Eh
One Electron Energy	-2393.51647742	Eh
Two Electron Energy	961.95733188	Eh
Potential Energy	-1557.82227317	Eh
Kinetic Energy	776.55246436	Eh
Virial Ratio	2.00607473

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	9.43886	-10.39314	-0.95427
y	9.46432	-10.11630	-0.65198
z	3.37213	-3.64289	-0.27076
μ [Debye]			3.01718

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.26980881	Eh
Dispersion correction	-0.00780193	Eh
Final Single Point Energy	-781.20762256	Eh
CPCM Dielectric	-0.11471411	Eh
Nuclear Repulsion	650.28933673	Eh

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Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF11_orca
B	-1.145521	-0.759161	-0.347921
F	-0.642747	-0.882463	-1.666957
F	-2.319064	-1.530351	-0.281647
F	-0.194304	-1.275881	0.545783
O	-1.385254	0.624445	0.016862
H	-2.056428	1.033328	-0.539039
H	2.206825	-1.502473	-0.342877
H	1.474325	1.903800	0.502572
H	-2.344148	0.619568	1.712763
O	1.752138	0.848283	-2.293600
H	1.470299	1.466766	-1.582446
O	2.492163	0.843425	1.565815
H	1.791718	0.411396	2.062058
H	0.969714	0.300047	-2.425641
H	2.715159	0.197707	0.861101
O	0.880262	2.331077	-0.147959
H	0.054505	1.819828	-0.068074
O	2.935061	-0.898359	-0.517341
H	2.577903	-0.297873	-1.207852
O	-2.848750	0.532590	2.537061
H	-3.203158	-0.361083	2.491901

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	F3	1.405820
B1	F2	1.416983
B1	F4	1.403752
B1	O5	1.450829
O5	H6	0.962645
H7	O18	0.962143
H8	O16	0.979115
H9	O20	0.970389
O10	H11	0.983715
O10	H14	0.964461
O12	H13	0.961004
O12	H15	0.981479
O16	H17	0.974491
O18	H19	0.982319
O20	H21	0.962443

Solvation input


CPCM Dielectric	-0.11494169Eh
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	-781.27023338	Eh
Nuclear Repulsion	651.35464434	Eh
Electronic Energy	-1432.62487772	Eh
One Electron Energy	-2395.68041060	Eh
Two Electron Energy	963.05553287	Eh
Potential Energy	-1557.82303435	Eh
Kinetic Energy	776.55280097	Eh
Virial Ratio	2.00607484

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	9.36741	-10.36649	-0.99908
y	9.46337	-10.13957	-0.67620
z	3.36116	-3.62909	-0.26793
μ [Debye]			3.14114

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.27023338	Eh
Dispersion correction	-0.0078284	Eh
Final Single Point Energy	-781.20766169	Eh
CPCM Dielectric	-0.11494169	Eh
Nuclear Repulsion	651.35464434	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF11_orca
B	-1.142978	-0.763282	-0.348982
F	-0.634792	-0.888906	-1.665539
F	-2.315099	-1.536173	-0.284116
F	-0.194568	-1.275086	0.550750
O	-1.387831	0.621447	0.009977
H	-2.060735	1.025649	-0.547755
H	2.196161	-1.499961	-0.346592
H	1.465653	1.896052	0.509753
H	-2.325448	0.623751	1.703305
O	1.748766	0.856220	-2.288789
H	1.464726	1.471142	-1.575010
O	2.490541	0.843426	1.563687
H	1.800251	0.408094	2.073222
H	0.968231	0.305655	-2.421734
H	2.710890	0.195507	0.859819
O	0.871507	2.325587	-0.139850
H	0.046208	1.812243	-0.064519
O	2.928145	-0.899196	-0.519197
H	2.573784	-0.295518	-1.208380
O	-2.831010	0.543605	2.526501
H	-3.191512	-0.345570	2.488147

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	F3	1.405502
B1	F2	1.416812
B1	F4	1.403903
B1	O5	1.451303
O5	H6	0.962935
H7	O18	0.962555
H8	O16	0.979538
H9	O20	0.969365
O10	H11	0.984016
O10	H14	0.964381
O12	H13	0.962102
O12	H15	0.981724
O16	H17	0.974841
O18	H19	0.982330
O20	H21	0.960242

Solvation input


CPCM Dielectric	-0.11493721Eh
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	-781.27048688	Eh
Nuclear Repulsion	652.05945130	Eh
Electronic Energy	-1433.32993818	Eh
One Electron Energy	-2397.09888401	Eh
Two Electron Energy	963.76894584	Eh
Potential Energy	-1557.82662745	Eh
Kinetic Energy	776.55614057	Eh
Virial Ratio	2.00607084

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	9.34064	-10.34188	-1.00124
y	9.48693	-10.17747	-0.69054
z	3.36630	-3.62306	-0.25676
μ [Debye]			3.15966

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.27048688	Eh
Dispersion correction	-0.0078473	Eh
Final Single Point Energy	-781.20768536	Eh
CPCM Dielectric	-0.11493721	Eh
Nuclear Repulsion	652.0594513	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF11_orca
B	-1.142169	-0.774083	-0.351972
F	-0.627391	-0.897018	-1.666561
F	-2.314175	-1.547365	-0.292276
F	-0.197830	-1.286175	0.551824
O	-1.390151	0.610760	0.006116
H	-2.061923	1.015055	-0.553573
H	2.188052	-1.498429	-0.344988
H	1.459908	1.890046	0.516172
H	-2.309653	0.644147	1.691918
O	1.743098	0.865618	-2.284689
H	1.459171	1.476386	-1.567273
O	2.491737	0.841338	1.569938
H	1.797431	0.406807	2.074179
H	0.963836	0.314833	-2.421096
H	2.711282	0.198147	0.860828
O	0.861731	2.319471	-0.130158
H	0.038410	1.803078	-0.055879
O	2.919522	-0.896793	-0.519547
H	2.563384	-0.291260	-1.205990
O	-2.798020	0.555470	2.524299
H	-3.175016	-0.325233	2.473691

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	F3	1.405392
B1	F2	1.417129
B1	F4	1.403874
B1	O5	1.451727
O5	H6	0.963319
H7	O18	0.963060
H8	O16	0.979778
H9	O20	0.969136
O10	H11	0.984042
O10	H14	0.963961
O12	H13	0.961840
O12	H15	0.982208
O16	H17	0.974698
O18	H19	0.982196
O20	H21	0.959336

Solvation input


CPCM Dielectric	-0.11503908Eh
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	-781.27061819	Eh
Nuclear Repulsion	652.49228800	Eh
Electronic Energy	-1433.76290620	Eh
One Electron Energy	-2397.95237012	Eh
Two Electron Energy	964.18946392	Eh
Potential Energy	-1557.82638061	Eh
Kinetic Energy	776.55576241	Eh
Virial Ratio	2.00607150

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	9.31445	-10.34301	-1.02856
y	9.58043	-10.25018	-0.66975
z	3.37298	-3.65767	-0.28468
μ [Debye]			3.20260

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.27061819	Eh
Dispersion correction	-0.00786229	Eh
Final Single Point Energy	-781.20770764	Eh
CPCM Dielectric	-0.11503908	Eh
Nuclear Repulsion	652.492288	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF11_orca
B	-1.139623	-0.796728	-0.358659
F	-0.610302	-0.921216	-1.667693
F	-2.309900	-1.572664	-0.306881
F	-0.203040	-1.302445	0.556959
O	-1.396007	0.590222	-0.010057
H	-2.066872	0.989441	-0.575036
H	2.164919	-1.491103	-0.346726
H	1.441226	1.877363	0.536273
H	-2.257629	0.667808	1.663693
O	1.731393	0.890037	-2.273662
H	1.441850	1.489809	-1.548527
O	2.490352	0.837454	1.576357
H	1.803149	0.400383	2.089352
H	0.956512	0.336281	-2.420813
H	2.705721	0.194779	0.864867
O	0.838837	2.307596	-0.105943
H	0.019957	1.782134	-0.041282
O	2.899763	-0.892951	-0.521579
H	2.545247	-0.279588	-1.202030
O	-2.720173	0.588608	2.513601
H	-3.153339	-0.270156	2.453351

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	F3	1.405100
B1	F2	1.417479
B1	F4	1.404028
B1	O5	1.452889
O5	H6	0.963658
H7	O18	0.963512
H8	O16	0.980007
H9	O20	0.970857
O10	H11	0.984572
O10	H14	0.963711
O12	H13	0.962519
O12	H15	0.982666
O16	H17	0.975118
O18	H19	0.982298
O20	H21	0.963711

Solvation input


CPCM Dielectric	-0.11544025Eh
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	-781.27095235	Eh
Nuclear Repulsion	653.64353209	Eh
Electronic Energy	-1434.91448444	Eh
One Electron Energy	-2400.27022052	Eh
Two Electron Energy	965.35573608	Eh
Potential Energy	-1557.81012152	Eh
Kinetic Energy	776.53916917	Eh
Virial Ratio	2.00609342

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	9.24376	-10.33180	-1.08804
y	9.75893	-10.41590	-0.65697
z	3.39540	-3.71241	-0.31701
μ [Debye]			3.32960

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.27095235	Eh
Dispersion correction	-0.00789791	Eh
Final Single Point Energy	-781.20770865	Eh
CPCM Dielectric	-0.11544025	Eh
Nuclear Repulsion	653.64353209	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF11_orca
B	-1.141090	-0.803529	-0.361455
F	-0.611288	-0.929137	-1.670060
F	-2.311677	-1.579140	-0.309891
F	-0.204858	-1.308787	0.554430
O	-1.396557	0.583812	-0.013868
H	-2.065597	0.983778	-0.579957
H	2.162533	-1.488993	-0.344734
H	1.438823	1.879520	0.541904
H	-2.240228	0.670880	1.664688
O	1.729662	0.895502	-2.271699
H	1.435737	1.493355	-1.547003
O	2.489577	0.834956	1.580434
H	1.800110	0.398011	2.089976
H	0.955681	0.342140	-2.426157
H	2.704674	0.192509	0.869119
O	0.836832	2.308233	-0.100938
H	0.019651	1.779779	-0.039541
O	2.896296	-0.890552	-0.520726
H	2.541383	-0.277331	-1.200965
O	-2.716055	0.599754	2.507030
H	-3.141506	-0.259675	2.454999

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	1.452858
B1	F3	1.405171
B1	F2	1.417362
B1	F4	1.403802
O5	H6	0.963350
H7	O18	0.963075
H8	O16	0.979507
H9	O20	0.970057
O10	H11	0.984380
O10	H14	0.963905
O12	H13	0.962247
O12	H15	0.982331
O16	H17	0.975099
O18	H19	0.982206
O20	H21	0.960382

Solvation input


CPCM Dielectric	-0.11528995Eh
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	-781.27087558	Eh
Nuclear Repulsion	653.57134858	Eh
Electronic Energy	-1434.84222416	Eh
One Electron Energy	-2400.11843523	Eh
Two Electron Energy	965.27621106	Eh
Potential Energy	-1557.82792459	Eh
Kinetic Energy	776.55704901	Eh
Virial Ratio	2.00607016

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	9.26532	-10.33477	-1.06945
y	9.81018	-10.46829	-0.65811
z	3.41927	-3.73475	-0.31548
μ [Debye]			3.29098

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.27087558	Eh
Dispersion correction	-0.00789605	Eh
Final Single Point Energy	-781.20773315	Eh
CPCM Dielectric	-0.11528995	Eh
Nuclear Repulsion	653.57134858	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF11_orca
B	-1.141186	-0.818125	-0.368082
F	-0.608082	-0.947518	-1.674483
F	-2.311441	-1.594118	-0.316558
F	-0.207000	-1.319027	0.551993
O	-1.398251	0.570472	-0.026143
H	-2.065595	0.968338	-0.595166
H	2.150516	-1.482530	-0.344297
H	1.430502	1.877737	0.552329
H	-2.208197	0.678215	1.652713
O	1.723430	0.908859	-2.267248
H	1.427376	1.500397	-1.538196
O	2.485279	0.831079	1.587787
H	1.800064	0.389970	2.099562
H	0.950630	0.355684	-2.428981
H	2.697848	0.190398	0.874607
O	0.827115	2.306656	-0.088456
H	0.013276	1.772375	-0.032841
O	2.886006	-0.886807	-0.519631
H	2.533458	-0.270296	-1.198131
O	-2.675056	0.619633	2.503305
H	-3.128172	-0.226174	2.451804

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	1.452999
B1	F3	1.405104
B1	F2	1.416907
B1	F4	1.403618
O5	H6	0.963033
H7	O18	0.962587
H8	O16	0.979108
H9	O20	0.972058
O10	H11	0.984420
O10	H14	0.964044
O12	H13	0.962294
O12	H15	0.981979
O16	H17	0.975132
O18	H19	0.982211
O20	H21	0.960914

Solvation input


CPCM Dielectric	-0.11547723Eh
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	-781.27089142	Eh
Nuclear Repulsion	653.86899850	Eh
Electronic Energy	-1435.13988992	Eh
One Electron Energy	-2400.71408215	Eh
Two Electron Energy	965.57419223	Eh
Potential Energy	-1557.82600854	Eh
Kinetic Energy	776.55511712	Eh
Virial Ratio	2.00607268

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	9.24929	-10.33972	-1.09043
y	9.92527	-10.57596	-0.65070
z	3.45392	-3.78598	-0.33206
μ [Debye]			3.33615

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.27089142	Eh
Dispersion correction	-0.00790573	Eh
Final Single Point Energy	-781.20774481	Eh
CPCM Dielectric	-0.11547723	Eh
Nuclear Repulsion	653.8689985	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF11_orca
B	-1.141186	-0.818125	-0.368082
F	-0.608082	-0.947518	-1.674483
F	-2.311441	-1.594118	-0.316558
F	-0.207000	-1.319027	0.551993
O	-1.398251	0.570472	-0.026143
H	-2.065595	0.968338	-0.595166
H	2.150516	-1.482530	-0.344297
H	1.430502	1.877737	0.552329
H	-2.208197	0.678215	1.652713
O	1.723430	0.908859	-2.267248
H	1.427376	1.500397	-1.538196
O	2.485279	0.831079	1.587787
H	1.800064	0.389970	2.099562
H	0.950630	0.355684	-2.428981
H	2.697848	0.190398	0.874607
O	0.827115	2.306656	-0.088456
H	0.013276	1.772375	-0.032841
O	2.886006	-0.886807	-0.519631
H	2.533458	-0.270296	-1.198131
O	-2.675056	0.619633	2.503305
H	-3.128172	-0.226174	2.451804

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	1.452999
B1	F3	1.405104
B1	F2	1.416907
B1	F4	1.403618
O5	H6	0.963033
H7	O18	0.962587
H8	O16	0.979108
H9	O20	0.972058
O10	H11	0.984420
O10	H14	0.964044
O12	H13	0.962294
O12	H15	0.981979
O16	H17	0.975132
O18	H19	0.982211
O20	H21	0.960914

Solvation input


CPCM Dielectric	-0.11547452Eh
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	-781.27086044	Eh
Nuclear Repulsion	653.86899850	Eh
Electronic Energy	-1435.13985893	Eh
One Electron Energy	-2400.71267524	Eh
Two Electron Energy	965.57281631	Eh
Potential Energy	-1557.82391879	Eh
Kinetic Energy	776.55305836	Eh
Virial Ratio	2.00607531

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	9.24929	-10.33959	-1.09030
y	9.92527	-10.57583	-0.65057
z	3.45392	-3.78588	-0.33196
μ [Debye]			3.33565

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.27086044	Eh
Dispersion correction	-0.00790573	Eh
Final Single Point Energy	-781.20771383	Eh
CPCM Dielectric	-0.11547452	Eh
Nuclear Repulsion	653.8689985	Eh

Report data

This HTML file

Title:	/6H2O/6Agua-BF3/acidity/water CONF11_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498467
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H11BF3O6
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

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