/6H2O/6Agua-BF3/basicity/water CONF95

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF95_orca
B	0.585765	0.094186	-0.745139
F	1.833518	0.339014	-1.313317
F	0.272433	-1.289278	-0.963666
F	0.632167	0.325912	0.635805
O	-0.437204	0.950266	-1.308840
H	-1.798617	1.153352	-0.684009
H	1.471466	-2.423484	-0.713463
H	2.346249	-1.011229	1.659969
H	-3.259959	4.057866	0.910139
H	-2.748983	-0.689776	2.028935
O	2.260038	-2.943386	-0.399178
H	2.927634	-2.909458	-1.114540
O	-2.687848	1.334856	-0.207228
H	-2.748397	2.357551	-0.070847
H	2.661486	-2.362217	0.470284
H	-2.603852	0.889699	0.708254
O	-2.784679	3.839092	0.099597
H	-3.301506	4.242862	-0.606737
O	3.058124	-1.648169	1.485070
H	3.816641	-1.110425	1.207444
O	-2.339369	0.181999	2.052152
H	-1.388116	0.009114	2.027375
H	-0.498323	0.906486	-2.270551

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	1.448136
B1	F3	1.435236
B1	F4	1.401020
B1	F2	1.392715
O5	H23	0.964645
H6	O13	1.025181
H7	O11	0.995449
H8	O19	0.971107
H9	O17	0.964744
H10	O21	0.963491
O11	H15	1.120215
O11	H12	0.979070
O13	H14	1.033524
O13	H16	1.021434
H15	O19	1.302681
O17	H18	0.963871
O19	H20	0.970357
O21	H22	0.967153

Solvation input


CPCM Dielectric	-0.15035758Eh
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	-782.16123241	Eh
Nuclear Repulsion	659.43166106	Eh
Electronic Energy	-1441.59289348	Eh
One Electron Energy	-2384.64117318	Eh
Two Electron Energy	943.04827970	Eh
Potential Energy	-1559.34017860	Eh
Kinetic Energy	777.17894619	Eh
Virial Ratio	2.00641073

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-8.14188	7.51241	-0.62947
y	2.47511	-2.74727	-0.27216
z	5.84313	-5.16227	0.68086
μ [Debye]			2.45633

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16123241	Eh
Dispersion correction	-0.00767461	Eh
Final Single Point Energy	-782.09846179	Eh
CPCM Dielectric	-0.15035758	Eh
Nuclear Repulsion	659.43166106	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF95_orca
B	0.584316	0.092286	-0.748069
F	1.838722	0.333043	-1.304275
F	0.272217	-1.291004	-0.972246
F	0.621806	0.312349	0.635326
O	-0.437896	0.947098	-1.313782
H	-1.794362	1.156708	-0.686586
H	1.473174	-2.408628	-0.717186
H	2.358207	-1.002791	1.664351
H	-3.264023	4.060194	0.911242
H	-2.745806	-0.692454	2.019119
O	2.250042	-2.933613	-0.395594
H	2.908944	-2.925163	-1.110910
O	-2.682040	1.338383	-0.205673
H	-2.746675	2.358649	-0.066366
H	2.664350	-2.344800	0.460345
H	-2.598971	0.889771	0.707923
O	-2.785721	3.844938	0.101899
H	-3.309772	4.237679	-0.606128
O	3.060128	-1.646972	1.487092
H	3.824142	-1.117614	1.216357
O	-2.337645	0.180515	2.050638
H	-1.388162	0.006995	2.034345
H	-0.496314	0.899268	-2.274319

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	1.447637
B1	F3	1.435671
B1	F4	1.401290
B1	F2	1.393149
O5	H23	0.963500
H6	O13	1.025795
H7	O11	0.991239
H8	O19	0.969063
H9	O17	0.964440
H10	O21	0.964191
O11	H15	1.118474
O11	H12	0.972574
O13	H14	1.031759
O13	H16	1.021181
H15	O19	1.303002
O17	H18	0.964457
O19	H20	0.968109
O21	H22	0.965346

Solvation input


CPCM Dielectric	-0.15003625Eh
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	-782.16154571	Eh
Nuclear Repulsion	659.84059053	Eh
Electronic Energy	-1442.00213624	Eh
One Electron Energy	-2385.42747138	Eh
Two Electron Energy	943.42533513	Eh
Potential Energy	-1559.37128254	Eh
Kinetic Energy	777.20973683	Eh
Virial Ratio	2.00637126

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-8.12028	7.50216	-0.61812
y	2.51169	-2.78283	-0.27114
z	5.84455	-5.17717	0.66738
μ [Debye]			2.41268

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16154571	Eh
Dispersion correction	-0.00767907	Eh
Final Single Point Energy	-782.09873111	Eh
CPCM Dielectric	-0.15003625	Eh
Nuclear Repulsion	659.84059053	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF95_orca
B	0.582881	0.088870	-0.752026
F	1.844817	0.327209	-1.293199
F	0.271793	-1.294170	-0.986592
F	0.607954	0.297941	0.633807
O	-0.435616	0.943861	-1.321501
H	-1.785107	1.161203	-0.688995
H	1.468110	-2.391922	-0.715161
H	2.377658	-0.986584	1.667333
H	-3.272317	4.063598	0.914214
H	-2.742850	-0.698098	2.003083
O	2.237359	-2.923180	-0.393204
H	2.892728	-2.924160	-1.105279
O	-2.671139	1.343211	-0.203384
H	-2.742823	2.360404	-0.063765
H	2.652795	-2.352426	0.471895
H	-2.588469	0.893434	0.709538
O	-2.790099	3.854132	0.105826
H	-3.324278	4.232314	-0.603400
O	3.066754	-1.641943	1.486854
H	3.836905	-1.126225	1.211298
O	-2.337272	0.176162	2.048617
H	-1.388687	0.002719	2.042700
H	-0.492450	0.888501	-2.281163

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	1.446599
B1	F3	1.436870
B1	F4	1.401739
B1	F2	1.393613
O5	H23	0.962936
H6	O13	1.026644
H7	O11	0.988754
H8	O19	0.967947
H9	O17	0.964314
H10	O21	0.964830
O11	H15	1.116577
O11	H12	0.967760
O13	H14	1.029230
O13	H16	1.021058
H15	O19	1.306250
O17	H18	0.965075
O19	H20	0.966969
O21	H22	0.964329

Solvation input


CPCM Dielectric	-0.14945507Eh
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	-782.16176083	Eh
Nuclear Repulsion	660.15194691	Eh
Electronic Energy	-1442.31370774	Eh
One Electron Energy	-2386.03202548	Eh
Two Electron Energy	943.71831774	Eh
Potential Energy	-1559.39778608	Eh
Kinetic Energy	777.23602526	Eh
Virial Ratio	2.00633750

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-8.09982	7.48442	-0.61541
y	2.54718	-2.82988	-0.28270
z	5.86865	-5.20105	0.66760
μ [Debye]			2.41716

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16176083	Eh
Dispersion correction	-0.00768292	Eh
Final Single Point Energy	-782.09885924	Eh
CPCM Dielectric	-0.14945507	Eh
Nuclear Repulsion	660.15194691	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF95_orca
B	0.582609	0.085159	-0.755740
F	1.850244	0.323062	-1.284171
F	0.271354	-1.297544	-1.001793
F	0.596453	0.287224	0.631452
O	-0.430152	0.942446	-1.329517
H	-1.772996	1.166739	-0.691147
H	1.454630	-2.380804	-0.710358
H	2.398612	-0.969806	1.672054
H	-3.284009	4.067336	0.918239
H	-2.741095	-0.704768	1.986090
O	2.221740	-2.914185	-0.384604
H	2.870038	-2.940276	-1.103697
O	-2.657973	1.348681	-0.202151
H	-2.734394	2.362492	-0.058685
H	2.649931	-2.337727	0.467165
H	-2.577835	0.894145	0.708876
O	-2.798378	3.864413	0.110130
H	-3.343293	4.227572	-0.599259
O	3.074245	-1.638649	1.489323
H	3.855877	-1.137412	1.218193
O	-2.338857	0.170519	2.045472
H	-1.389772	-0.001553	2.050406
H	-0.488354	0.877803	-2.288790

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	1.445630
B1	F3	1.438502
B1	F4	1.401900
B1	F2	1.393821
O5	H23	0.963209
H6	O13	1.027329
H7	O11	0.989479
H8	O19	0.968102
H9	O17	0.964394
H10	O21	0.965116
O11	H15	1.114074
O11	H12	0.968538
O13	H14	1.026760
O13	H16	1.021271
H15	O19	1.309030
O17	H18	0.965427
O19	H20	0.967315
O21	H22	0.964570

Solvation input


CPCM Dielectric	-0.14907875Eh
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	-782.16195018	Eh
Nuclear Repulsion	660.25307412	Eh
Electronic Energy	-1442.41502430	Eh
One Electron Energy	-2386.22999376	Eh
Two Electron Energy	943.81496947	Eh
Potential Energy	-1559.39429237	Eh
Kinetic Energy	777.23234219	Eh
Virial Ratio	2.00634252

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-8.08238	7.47159	-0.61078
y	2.57059	-2.87701	-0.30643
z	5.89116	-5.23063	0.66053
μ [Debye]			2.41572

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16195018	Eh
Dispersion correction	-0.00768146	Eh
Final Single Point Energy	-782.09898307	Eh
CPCM Dielectric	-0.14907875	Eh
Nuclear Repulsion	660.25307412	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF95_orca
B	0.585623	0.084211	-0.758947
F	1.856350	0.319433	-1.280207
F	0.271818	-1.298417	-1.011193
F	0.593291	0.283975	0.627755
O	-0.421255	0.944779	-1.336943
H	-1.758380	1.173644	-0.692912
H	1.438057	-2.370168	-0.704211
H	2.422722	-0.953035	1.674410
H	-3.299788	4.068587	0.924553
H	-2.741858	-0.711346	1.969184
O	2.203600	-2.909308	-0.373645
H	2.849632	-2.956821	-1.096808
O	-2.643763	1.353150	-0.202826
H	-2.727148	2.363962	-0.058154
H	2.642540	-2.331207	0.467696
H	-2.566524	0.895490	0.707384
O	-2.812391	3.873396	0.115498
H	-3.364979	4.227266	-0.591696
O	3.084799	-1.635826	1.490757
H	3.876959	-1.150746	1.218086
O	-2.341871	0.163780	2.040343
H	-1.392052	-0.007179	2.054859
H	-0.486795	0.867279	-2.295505

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	1.445150
B1	F3	1.440056
B1	F4	1.401038
B1	F2	1.393481
O5	H23	0.963921
H6	O13	1.027769
H7	O11	0.992976
H8	O19	0.968647
H9	O17	0.964482
H10	O21	0.964831
O11	H15	1.111181
O11	H12	0.970865
O13	H14	1.024512
O13	H16	1.021715
H15	O19	1.313698
O17	H18	0.964728
O19	H20	0.968075
O21	H22	0.965191

Solvation input


CPCM Dielectric	-0.14874993Eh
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	-782.16208213	Eh
Nuclear Repulsion	660.20685930	Eh
Electronic Energy	-1442.36894143	Eh
One Electron Energy	-2386.13618643	Eh
Two Electron Energy	943.76724500	Eh
Potential Energy	-1559.38536747	Eh
Kinetic Energy	777.22328534	Eh
Virial Ratio	2.00635441

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-8.09585	7.47572	-0.62014
y	2.56615	-2.90576	-0.33961
z	5.91575	-5.25873	0.65701
μ [Debye]			2.45329

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16208213	Eh
Dispersion correction	-0.00767709	Eh
Final Single Point Energy	-782.09907871	Eh
CPCM Dielectric	-0.14874993	Eh
Nuclear Repulsion	660.2068593	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF95_orca
B	0.591939	0.086558	-0.761175
F	1.863317	0.317370	-1.281302
F	0.274550	-1.296642	-1.013059
F	0.597913	0.288323	0.623827
O	-0.411463	0.949184	-1.342495
H	-1.744933	1.181193	-0.694676
H	1.421359	-2.364922	-0.694403
H	2.445067	-0.943035	1.676033
H	-3.314567	4.067793	0.931075
H	-2.744040	-0.715474	1.955391
O	2.187145	-2.909171	-0.363234
H	2.831774	-2.965284	-1.087678
O	-2.631779	1.357596	-0.205407
H	-2.719533	2.365626	-0.055791
H	2.634097	-2.332530	0.470569
H	-2.559589	0.893251	0.702512
O	-2.827764	3.880472	0.119816
H	-3.388337	4.227139	-0.584212
O	3.096558	-1.635569	1.490932
H	3.893895	-1.162978	1.211354
O	-2.344841	0.158963	2.033514
H	-1.394760	-0.011588	2.055546
H	-0.487460	0.858656	-2.299665

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	1.445293
B1	F3	1.441327
B1	F4	1.399634
B1	F2	1.392914
O5	H23	0.964440
H6	O13	1.028104
H7	O11	0.996147
H8	O19	0.968662
H9	O17	0.964473
H10	O21	0.964419
O11	H15	1.107930
O11	H12	0.971347
O13	H14	1.022844
O13	H16	1.022323
H15	O19	1.319381
O17	H18	0.964404
O19	H20	0.968118
O21	H22	0.965519

Solvation input


CPCM Dielectric	-0.14861780Eh
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	-782.16211087	Eh
Nuclear Repulsion	660.05282160	Eh
Electronic Energy	-1442.21493247	Eh
One Electron Energy	-2385.81252868	Eh
Two Electron Energy	943.59759620	Eh
Potential Energy	-1559.38093297	Eh
Kinetic Energy	777.21882210	Eh
Virial Ratio	2.00636023

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-8.14700	7.49815	-0.64884
y	2.53073	-2.91276	-0.38203
z	5.93967	-5.27670	0.66297
μ [Debye]			2.55000

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16211087	Eh
Dispersion correction	-0.00767176	Eh
Final Single Point Energy	-782.09913719	Eh
CPCM Dielectric	-0.1486178	Eh
Nuclear Repulsion	660.0528216	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF95_orca
B	0.601074	0.092457	-0.762071
F	1.871533	0.315677	-1.286213
F	0.277402	-1.291838	-1.007401
F	0.609094	0.300499	0.620274
O	-0.400361	0.956028	-1.346806
H	-1.731274	1.189188	-0.695765
H	1.405223	-2.360315	-0.682445
H	2.470385	-0.936915	1.678574
H	-3.329108	4.061388	0.939781
H	-2.747590	-0.719797	1.938204
O	2.168610	-2.912626	-0.351117
H	2.812976	-2.974562	-1.075469
O	-2.620775	1.360797	-0.208892
H	-2.719258	2.367334	-0.064048
H	2.624701	-2.338684	0.473996
H	-2.550093	0.899142	0.700826
O	-2.845786	3.884711	0.124039
H	-3.414742	4.229005	-0.573818
O	3.111602	-1.637655	1.490352
H	3.910752	-1.176263	1.198801
O	-2.347983	0.153614	2.024769
H	-1.398116	-0.017002	2.053470
H	-0.489766	0.850784	-2.301578

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	1.445871
B1	F3	1.442644
B1	F4	1.397935
B1	F2	1.392343
O5	H23	0.964707
H6	O13	1.028449
H7	O11	0.998792
H8	O19	0.968310
H9	O17	0.964495
H10	O21	0.964379
O11	H15	1.103739
O11	H12	0.971457
O13	H14	1.021663
O13	H16	1.022599
H15	O19	1.327213
O17	H18	0.963978
O19	H20	0.967742
O21	H22	0.965495

Solvation input


CPCM Dielectric	-0.14869045Eh
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	-782.16206422	Eh
Nuclear Repulsion	659.80027565	Eh
Electronic Energy	-1441.96233986	Eh
One Electron Energy	-2385.28945267	Eh
Two Electron Energy	943.32711280	Eh
Potential Energy	-1559.38041866	Eh
Kinetic Energy	777.21835444	Eh
Virial Ratio	2.00636077

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-8.22398	7.53493	-0.68906
y	2.47015	-2.89497	-0.42482
z	5.95064	-5.28782	0.66282
μ [Debye]			2.65931

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16206422	Eh
Dispersion correction	-0.0076651	Eh
Final Single Point Energy	-782.09917706	Eh
CPCM Dielectric	-0.14869045	Eh
Nuclear Repulsion	659.80027565	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF95_orca
B	0.608231	0.099569	-0.760704
F	1.876832	0.315516	-1.291917
F	0.278634	-1.285865	-0.996363
F	0.621248	0.315442	0.619502
O	-0.393223	0.962609	-1.347837
H	-1.724582	1.196032	-0.698046
H	1.397721	-2.359040	-0.673458
H	2.487332	-0.937221	1.680496
H	-3.336396	4.055483	0.945524
H	-2.749957	-0.719167	1.930494
O	2.157096	-2.918474	-0.343087
H	2.802088	-2.980493	-1.066546
O	-2.616673	1.364403	-0.214554
H	-2.716516	2.369335	-0.061793
H	2.618474	-2.348797	0.477351
H	-2.551490	0.894198	0.691849
O	-2.858144	3.885971	0.125398
H	-3.435508	4.227791	-0.567295
O	3.123121	-1.641363	1.489169
H	3.920070	-1.185001	1.185449
O	-2.349143	0.153482	2.015982
H	-1.399831	-0.018174	2.048165
H	-0.490910	0.848749	-2.300315

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	1.446538
B1	F3	1.443467
B1	F4	1.397047
B1	F2	1.392181
O5	H23	0.964221
H6	O13	1.028562
H7	O11	0.999381
H8	O19	0.967807
H9	O17	0.964399
H10	O21	0.964094
O11	H15	1.100236
O11	H12	0.971213
O13	H14	1.021368
O13	H16	1.023185
H15	O19	1.333757
O17	H18	0.964372
O19	H20	0.967285
O21	H22	0.965243

Solvation input


CPCM Dielectric	-0.14891918Eh
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	-782.16198343	Eh
Nuclear Repulsion	659.54063366	Eh
Electronic Energy	-1441.70261710	Eh
One Electron Energy	-2384.75849947	Eh
Two Electron Energy	943.05588237	Eh
Potential Energy	-1559.38224093	Eh
Kinetic Energy	777.22025749	Eh
Virial Ratio	2.00635821

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-8.28729	7.56675	-0.72054
y	2.39457	-2.86797	-0.47340
z	5.94721	-5.27773	0.66948
μ [Debye]			2.77450

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16198343	Eh
Dispersion correction	-0.00766007	Eh
Final Single Point Energy	-782.09920347	Eh
CPCM Dielectric	-0.14891918	Eh
Nuclear Repulsion	659.54063366	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF95_orca
B	0.612761	0.106276	-0.758263
F	1.879816	0.316326	-1.295908
F	0.278777	-1.280112	-0.985244
F	0.631163	0.328876	0.620791
O	-0.389175	0.968118	-1.347112
H	-1.721947	1.200804	-0.700034
H	1.394081	-2.359737	-0.665181
H	2.501129	-0.936972	1.681761
H	-3.338836	4.047052	0.950887
H	-2.750589	-0.719542	1.921750
O	2.149153	-2.924075	-0.336373
H	2.792316	-2.988583	-1.061288
O	-2.616160	1.366311	-0.219419
H	-2.720977	2.371196	-0.067282
H	2.615599	-2.356842	0.478851
H	-2.551113	0.896794	0.687343
O	-2.866453	3.884290	0.125998
H	-3.450732	4.227388	-0.560521
O	3.132310	-1.644612	1.488353
H	3.927675	-1.192252	1.174884
O	-2.349592	0.153310	2.008513
H	-1.400560	-0.018228	2.042850
H	-0.490186	0.849217	-2.297890

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	1.446855
B1	F3	1.444000
B1	F4	1.397025
B1	F2	1.392340
O5	H23	0.963493
H6	O13	1.028591
H7	O11	0.998362
H8	O19	0.967755
H9	O17	0.964406
H10	O21	0.964467
O11	H15	1.097231
O11	H12	0.971247
O13	H14	1.021727
O13	H16	1.023179
H15	O19	1.339162
O17	H18	0.964576
O19	H20	0.967211
O21	H22	0.965021

Solvation input


CPCM Dielectric	-0.14918441Eh
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	-782.16190907	Eh
Nuclear Repulsion	659.32919684	Eh
Electronic Energy	-1441.49110591	Eh
One Electron Energy	-2384.33646648	Eh
Two Electron Energy	942.84536057	Eh
Potential Energy	-1559.38392968	Eh
Kinetic Energy	777.22202061	Eh
Virial Ratio	2.00635583

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-8.32818	7.58869	-0.73949
y	2.33036	-2.83569	-0.50533
z	5.92722	-5.26350	0.66372
μ [Debye]			2.83354

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16190907	Eh
Dispersion correction	-0.00765638	Eh
Final Single Point Energy	-782.09922154	Eh
CPCM Dielectric	-0.14918441	Eh
Nuclear Repulsion	659.32919684	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF95_orca
B	0.612761	0.106276	-0.758263
F	1.879816	0.316326	-1.295908
F	0.278777	-1.280112	-0.985244
F	0.631163	0.328876	0.620791
O	-0.389175	0.968118	-1.347112
H	-1.721947	1.200804	-0.700034
H	1.394081	-2.359737	-0.665181
H	2.501129	-0.936972	1.681761
H	-3.338836	4.047052	0.950887
H	-2.750589	-0.719542	1.921750
O	2.149153	-2.924075	-0.336373
H	2.792316	-2.988583	-1.061288
O	-2.616160	1.366311	-0.219419
H	-2.720977	2.371196	-0.067282
H	2.615599	-2.356842	0.478851
H	-2.551113	0.896794	0.687343
O	-2.866453	3.884290	0.125998
H	-3.450732	4.227388	-0.560521
O	3.132310	-1.644612	1.488353
H	3.927675	-1.192252	1.174884
O	-2.349592	0.153310	2.008513
H	-1.400560	-0.018228	2.042850
H	-0.490186	0.849217	-2.297890

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	1.446855
B1	F3	1.444000
B1	F4	1.397025
B1	F2	1.392340
O5	H23	0.963493
H6	O13	1.028591
H7	O11	0.998362
H8	O19	0.967755
H9	O17	0.964406
H10	O21	0.964467
O11	H15	1.097231
O11	H12	0.971247
O13	H14	1.021727
O13	H16	1.023179
H15	O19	1.339162
O17	H18	0.964576
O19	H20	0.967211
O21	H22	0.965021

Solvation input


CPCM Dielectric	-0.14918410Eh
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	-782.16191397	Eh
Nuclear Repulsion	659.32919684	Eh
Electronic Energy	-1441.49111081	Eh
One Electron Energy	-2384.33671358	Eh
Two Electron Energy	942.84560277	Eh
Potential Energy	-1559.38420972	Eh
Kinetic Energy	777.22229575	Eh
Virial Ratio	2.00635548

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-8.32818	7.58868	-0.73949
y	2.33036	-2.83569	-0.50533
z	5.92722	-5.26350	0.66372
μ [Debye]			2.83354

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16191397	Eh
Dispersion correction	-0.00765638	Eh
Final Single Point Energy	-782.09922643	Eh
CPCM Dielectric	-0.1491841	Eh
Nuclear Repulsion	659.32919684	Eh

Report data

This HTML file

Title:	/6H2O/6Agua-BF3/basicity/water CONF95_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498405
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H13BF3O6
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