/6H2O/6Agua-BF3/basicity/water CONF119

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF119_orca
B	0.095931	-0.973685	-0.179200
F	0.535762	-2.242573	0.185093
F	0.344745	-0.073519	0.856177
F	0.874540	-0.570193	-1.327475
O	-1.316583	-0.939134	-0.491787
H	-2.091117	0.347733	-0.520992
H	3.593796	-1.849692	-1.223644
H	2.973349	-0.190271	1.635942
H	-1.616466	2.776263	1.883505
H	-5.528847	1.378086	0.173161
O	3.410983	-0.903149	-1.110576
H	2.431700	-0.778333	-1.257692
O	-2.610502	1.234544	-0.492361
H	-2.085239	1.866452	0.115091
H	3.617062	-0.630055	-0.076915
H	-3.524821	1.055889	-0.067777
O	-1.200537	2.741592	1.013900
H	-0.412927	2.200097	1.145693
O	3.835151	-0.278180	1.208218
H	4.219275	0.608592	1.230782
O	-4.881187	0.785389	0.572391
H	-5.162437	-0.098302	0.305920
H	-1.560575	-1.506552	-1.231146

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	F2	1.391487
B1	F4	1.444844
B1	F3	1.394350
B1	O5	1.447101
O5	H23	0.963404
H6	O13	1.028112
H7	O11	0.970643
H8	O19	0.966115
H9	O17	0.964579
H10	O21	0.964437
O11	H15	1.088809
O11	H12	0.998107
O13	H16	1.023801
O13	H14	1.021864
O17	H18	0.964840
O19	H20	0.966657
O21	H22	0.964893

Solvation input


CPCM Dielectric	-0.15088644Eh
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	-782.16118760	Eh
Nuclear Repulsion	653.02115833	Eh
Electronic Energy	-1435.18234593	Eh
One Electron Energy	-2371.89264216	Eh
Two Electron Energy	936.71029623	Eh
Potential Energy	-1559.40243846	Eh
Kinetic Energy	777.24125086	Eh
Virial Ratio	2.00633000

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-5.82618	5.49910	-0.32708
y	9.19356	-7.93127	1.26230
z	2.09807	-1.76147	0.33659
μ [Debye]			3.42310

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.1611876	Eh
Dispersion correction	-0.00751028	Eh
Final Single Point Energy	-782.09888318	Eh
CPCM Dielectric	-0.15088644	Eh
Nuclear Repulsion	653.02115833	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF119_orca
B	0.095260	-0.974938	-0.178046
F	0.532793	-2.244915	0.185208
F	0.342929	-0.075085	0.858338
F	0.874106	-0.570848	-1.325584
O	-1.316498	-0.938976	-0.492171
H	-2.092837	0.346584	-0.520120
H	3.595760	-1.847223	-1.229557
H	2.979649	-0.189120	1.641881
H	-1.617854	2.775098	1.883837
H	-5.528677	1.378858	0.170634
O	3.409481	-0.901889	-1.110443
H	2.429387	-0.779391	-1.256042
O	-2.610974	1.234071	-0.492961
H	-2.082664	1.867509	0.110480
H	3.615382	-0.635925	-0.074315
H	-3.524423	1.059414	-0.064582
O	-1.200600	2.739362	1.014884
H	-0.412316	2.199085	1.149190
O	3.839367	-0.275062	1.207658
H	4.220602	0.613177	1.225132
O	-4.882515	0.785404	0.571147
H	-5.164218	-0.097390	0.303554
H	-1.560095	-1.506749	-1.231810

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	F2	1.391485
B1	F4	1.444553
B1	F3	1.394692
B1	O5	1.446730
O5	H23	0.963728
H6	O13	1.028026
H7	O11	0.970847
H8	O19	0.966980
H9	O17	0.964602
H10	O21	0.964429
O11	H15	1.089355
O11	H12	0.998393
O13	H16	1.023915
O13	H14	1.022006
O17	H18	0.965054
O19	H20	0.966754
O21	H22	0.964514

Solvation input


CPCM Dielectric	-0.15082800Eh
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	-782.16120294	Eh
Nuclear Repulsion	652.93736630	Eh
Electronic Energy	-1435.09856924	Eh
One Electron Energy	-2371.73592349	Eh
Two Electron Energy	936.63735425	Eh
Potential Energy	-1559.39859286	Eh
Kinetic Energy	777.23738992	Eh
Virial Ratio	2.00633502

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-5.81191	5.49173	-0.32018
y	9.20583	-7.93946	1.26637
z	2.08686	-1.75403	0.33283
μ [Debye]			3.42623

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16120294	Eh
Dispersion correction	-0.00750676	Eh
Final Single Point Energy	-782.09891211	Eh
CPCM Dielectric	-0.150828	Eh
Nuclear Repulsion	652.9373663	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF119_orca
B	0.093836	-0.977103	-0.176309
F	0.528989	-2.248194	0.185616
F	0.341276	-0.078218	0.861484
F	0.873750	-0.572551	-1.322554
O	-1.317104	-0.938969	-0.492379
H	-2.091541	0.347283	-0.521941
H	3.595656	-1.847005	-1.226975
H	2.985822	-0.188847	1.643700
H	-1.618154	2.775281	1.884695
H	-5.528582	1.381666	0.166677
O	3.407446	-0.901419	-1.112470
H	2.426178	-0.780942	-1.254461
O	-2.610753	1.234012	-0.493024
H	-2.083907	1.864657	0.114649
H	3.618723	-0.627226	-0.078992
H	-3.524798	1.057283	-0.066717
O	-1.200992	2.737725	1.015771
H	-0.412360	2.198093	1.151777
O	3.844009	-0.273973	1.204904
H	4.225866	0.613984	1.223959
O	-4.884114	0.787449	0.568763
H	-5.167910	-0.094711	0.302238
H	-1.560306	-1.507200	-1.232103

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	F2	1.391409
B1	F4	1.444232
B1	F3	1.395075
B1	O5	1.446411
O5	H23	0.963963
H6	O13	1.027962
H7	O11	0.970911
H8	O19	0.967612
H9	O17	0.964605
H10	O21	0.964420
O11	H15	1.089907
O11	H12	0.998781
O13	H16	1.023938
O13	H14	1.022030
O17	H18	0.965215
O19	H20	0.966771
O21	H22	0.964252

Solvation input


CPCM Dielectric	-0.15086342Eh
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	-782.16114012	Eh
Nuclear Repulsion	652.84953023	Eh
Electronic Energy	-1435.01067035	Eh
One Electron Energy	-2371.56896947	Eh
Two Electron Energy	936.55829911	Eh
Potential Energy	-1559.39739232	Eh
Kinetic Energy	777.23625220	Eh
Virial Ratio	2.00633641

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-5.79319	5.48178	-0.31141
y	9.22973	-7.95357	1.27617
z	2.07584	-1.73713	0.33871
μ [Debye]			3.44814

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16114012	Eh
Dispersion correction	-0.00750308	Eh
Final Single Point Energy	-782.09885883	Eh
CPCM Dielectric	-0.15086342	Eh
Nuclear Repulsion	652.84953023	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF119_orca
B	0.093608	-0.978113	-0.175410
F	0.529538	-2.248831	0.186439
F	0.342309	-0.079692	0.862465
F	0.874128	-0.573762	-1.321404
O	-1.317557	-0.939846	-0.490880
H	-2.092003	0.346473	-0.520876
H	3.594422	-1.845368	-1.230218
H	2.987991	-0.185487	1.642306
H	-1.619161	2.772380	1.885592
H	-5.529819	1.383666	0.165440
O	3.407257	-0.900218	-1.111229
H	2.426149	-0.777340	-1.253732
O	-2.610616	1.233673	-0.493138
H	-2.083685	1.864514	0.114455
H	3.618186	-0.630974	-0.076537
H	-3.525099	1.057908	-0.067569
O	-1.201461	2.736808	1.016859
H	-0.413294	2.196489	1.152096
O	3.846171	-0.273626	1.205267
H	4.228579	0.614198	1.220014
O	-4.885165	0.789366	0.567119
H	-5.168439	-0.092796	0.299401
H	-1.561022	-1.508325	-1.230153

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	F2	1.391292
B1	F4	1.444304
B1	F3	1.395062
B1	O5	1.446503
O5	H23	0.963830
H6	O13	1.028033
H7	O11	0.970823
H8	O19	0.967080
H9	O17	0.964591
H10	O21	0.964426
O11	H15	1.089757
O11	H12	0.998989
O13	H16	1.023856
O13	H14	1.022148
O17	H18	0.965112
O19	H20	0.966791
O21	H22	0.964431

Solvation input


CPCM Dielectric	-0.15089552Eh
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	-782.16124422	Eh
Nuclear Repulsion	652.82677544	Eh
Electronic Energy	-1434.98801966	Eh
One Electron Energy	-2371.51864854	Eh
Two Electron Energy	936.53062888	Eh
Potential Energy	-1559.40029228	Eh
Kinetic Energy	777.23904806	Eh
Virial Ratio	2.00633292

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-5.79833	5.48106	-0.31727
y	9.23889	-7.96005	1.27884
z	2.06169	-1.73435	0.32734
μ [Debye]			3.45089

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16124422	Eh
Dispersion correction	-0.007503	Eh
Final Single Point Energy	-782.09896841	Eh
CPCM Dielectric	-0.15089552	Eh
Nuclear Repulsion	652.82677544	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF119_orca
B	0.092909	-0.980171	-0.172978
F	0.528376	-2.251384	0.187232
F	0.342035	-0.083395	0.866243
F	0.873990	-0.574354	-1.318160
O	-1.318168	-0.941048	-0.488837
H	-2.094066	0.344423	-0.518936
H	3.596605	-1.842477	-1.232173
H	2.995340	-0.186440	1.642433
H	-1.621283	2.769916	1.886828
H	-5.530883	1.387560	0.160822
O	3.405483	-0.898330	-1.112216
H	2.423150	-0.779832	-1.251629
O	-2.610884	1.232801	-0.493534
H	-2.082083	1.864871	0.111453
H	3.618994	-0.628664	-0.078228
H	-3.525532	1.060739	-0.067005
O	-1.201884	2.733476	1.018911
H	-0.414263	2.192953	1.156079
O	3.852004	-0.271118	1.202196
H	4.231594	0.617919	1.216710
O	-4.887668	0.792580	0.563858
H	-5.171208	-0.089374	0.295243
H	-1.561555	-1.509524	-1.228012

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	F2	1.391174
B1	F4	1.444374
B1	F3	1.395081
B1	O5	1.446525
O5	H23	0.963733
H6	O13	1.028086
H7	O11	0.970737
H8	O19	0.966878
H9	O17	0.964626
H10	O21	0.964450
O11	H15	1.089696
O11	H12	0.999228
O13	H16	1.023774
O13	H14	1.022327
O17	H18	0.965053
O19	H20	0.966792
O21	H22	0.964568

Solvation input


CPCM Dielectric	-0.15086069Eh
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	-782.16115190	Eh
Nuclear Repulsion	652.74963476	Eh
Electronic Energy	-1434.91078667	Eh
One Electron Energy	-2371.36655543	Eh
Two Electron Energy	936.45576877	Eh
Potential Energy	-1559.40018841	Eh
Kinetic Energy	777.23903651	Eh
Virial Ratio	2.00633282

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-5.79291	5.47642	-0.31649
y	9.25859	-7.97235	1.28624
z	2.04089	-1.71728	0.32361
μ [Debye]			3.46591

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.1611519	Eh
Dispersion correction	-0.00750041	Eh
Final Single Point Energy	-782.09889096	Eh
CPCM Dielectric	-0.15086069	Eh
Nuclear Repulsion	652.74963476	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF119_orca
B	0.092785	-0.981911	-0.171160
F	0.526893	-2.253635	0.188787
F	0.342277	-0.085227	0.867948
F	0.873873	-0.576382	-1.316655
O	-1.318137	-0.941598	-0.487524
H	-2.092908	0.344730	-0.519908
H	3.594923	-1.841863	-1.232814
H	2.998883	-0.183122	1.641611
H	-1.621209	2.768515	1.889314
H	-5.531379	1.390943	0.157325
O	3.404896	-0.897535	-1.113109
H	2.422382	-0.778192	-1.251460
O	-2.610400	1.232690	-0.493401
H	-2.083696	1.862693	0.115492
H	3.619859	-0.628069	-0.079353
H	-3.526167	1.058870	-0.070133
O	-1.202833	2.731628	1.020932
H	-0.414670	2.191678	1.157471
O	3.855012	-0.269399	1.200395
H	4.236609	0.618795	1.214887
O	-4.889262	0.794937	0.560612
H	-5.174846	-0.086669	0.293152
H	-1.561897	-1.510725	-1.226113

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	F2	1.391148
B1	F4	1.444545
B1	F3	1.395003
B1	O5	1.446517
O5	H23	0.963763
H6	O13	1.028092
H7	O11	0.970667
H8	O19	0.966991
H9	O17	0.964617
H10	O21	0.964457
O11	H15	1.089712
O11	H12	0.999359
O13	H16	1.023718
O13	H14	1.022287
O17	H18	0.965085
O19	H20	0.966807
O21	H22	0.964532

Solvation input


CPCM Dielectric	-0.15086051Eh
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	-782.16119464	Eh
Nuclear Repulsion	652.67804458	Eh
Electronic Energy	-1434.83923922	Eh
One Electron Energy	-2371.22722501	Eh
Two Electron Energy	936.38798579	Eh
Potential Energy	-1559.40084972	Eh
Kinetic Energy	777.23965508	Eh
Virial Ratio	2.00633207

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-5.78957	5.47395	-0.31562
y	9.27530	-7.98371	1.29159
z	2.02792	-1.70545	0.32247
μ [Debye]			3.47754

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16119464	Eh
Dispersion correction	-0.00749819	Eh
Final Single Point Energy	-782.09894638	Eh
CPCM Dielectric	-0.15086051	Eh
Nuclear Repulsion	652.67804458	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF119_orca
B	0.092382	-0.984169	-0.168348
F	0.526273	-2.256368	0.189936
F	0.343018	-0.088542	0.871236
F	0.873257	-0.577981	-1.314045
O	-1.318607	-0.943023	-0.484261
H	-2.093409	0.343649	-0.518090
H	3.593524	-1.841054	-1.233442
H	3.003454	-0.179493	1.640125
H	-1.623556	2.764695	1.891058
H	-5.532784	1.395092	0.152606
O	3.403916	-0.896533	-1.114506
H	2.420884	-0.777034	-1.250560
O	-2.609810	1.232250	-0.493040
H	-2.083103	1.861863	0.116418
H	3.622289	-0.624953	-0.081968
H	-3.526637	1.060461	-0.071231
O	-1.203070	2.729246	1.023643
H	-0.415914	2.187947	1.160809
O	3.859083	-0.267582	1.197958
H	4.242056	0.620032	1.211034
O	-4.891898	0.798091	0.556350
H	-5.177465	-0.082859	0.287067
H	-1.562913	-1.512542	-1.222456

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	F2	1.391086
B1	F4	1.444775
B1	F3	1.394884
B1	O5	1.446508
O5	H23	0.963830
H6	O13	1.028061
H7	O11	0.970679
H8	O19	0.967146
H9	O17	0.964611
H10	O21	0.964445
O11	H15	1.089760
O11	H12	0.999571
O13	H16	1.023722
O13	H14	1.022385
O17	H18	0.965108
O19	H20	0.966798
O21	H22	0.964435

Solvation input


CPCM Dielectric	-0.15091833Eh
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	-782.16115561	Eh
Nuclear Repulsion	652.58864101	Eh
Electronic Energy	-1434.74979662	Eh
One Electron Energy	-2371.04789264	Eh
Two Electron Energy	936.29809602	Eh
Potential Energy	-1559.39960720	Eh
Kinetic Energy	777.23845159	Eh
Virial Ratio	2.00633358

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-5.78791	5.47105	-0.31685
y	9.29845	-7.99707	1.30138
z	2.00531	-1.68962	0.31568
μ [Debye]			3.49775

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16115561	Eh
Dispersion correction	-0.00749636	Eh
Final Single Point Energy	-782.09891556	Eh
CPCM Dielectric	-0.15091833	Eh
Nuclear Repulsion	652.58864101	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF119_orca
B	0.091377	-0.987853	-0.163832
F	0.524773	-2.260744	0.192211
F	0.343590	-0.093818	0.876481
F	0.872274	-0.580681	-1.309633
O	-1.319640	-0.945377	-0.479298
H	-2.093116	0.342509	-0.516233
H	3.595604	-1.837623	-1.237684
H	3.012747	-0.176456	1.639411
H	-1.625375	2.759817	1.895819
H	-5.534616	1.402679	0.142409
O	3.402341	-0.894017	-1.116554
H	2.417971	-0.778735	-1.248377
O	-2.608825	1.231401	-0.492584
H	-2.083608	1.859540	0.119885
H	3.624668	-0.622462	-0.084942
H	-3.527597	1.060725	-0.074807
O	-1.204236	2.724590	1.028728
H	-0.417171	2.183193	1.166150
O	3.866789	-0.263355	1.193722
H	4.247717	0.625182	1.203291
O	-4.896302	0.804543	0.548519
H	-5.183751	-0.076052	0.280203
H	-1.564679	-1.515743	-1.216609

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	F2	1.390989
B1	F4	1.445147
B1	F3	1.394690
B1	O5	1.446476
O5	H23	0.963841
H6	O13	1.027932
H7	O11	0.970781
H8	O19	0.967253
H9	O17	0.964596
H10	O21	0.964436
O11	H15	1.089676
O11	H12	0.999826
O13	H16	1.023626
O13	H14	1.022512
O17	H18	0.965125
O19	H20	0.966797
O21	H22	0.964400

Solvation input


CPCM Dielectric	-0.15095696Eh
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	-782.16114654	Eh
Nuclear Repulsion	652.43014525	Eh
Electronic Energy	-1434.59129180	Eh
One Electron Energy	-2370.73679914	Eh
Two Electron Energy	936.14550735	Eh
Potential Energy	-1559.39980237	Eh
Kinetic Energy	777.23865583	Eh
Virial Ratio	2.00633331

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-5.78134	5.46494	-0.31640
y	9.33168	-8.02097	1.31071
z	1.96860	-1.66350	0.30510
μ [Debye]			3.51390

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16114654	Eh
Dispersion correction	-0.00749187	Eh
Final Single Point Energy	-782.09892835	Eh
CPCM Dielectric	-0.15095696	Eh
Nuclear Repulsion	652.43014525	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF119_orca
B	0.091377	-0.987853	-0.163832
F	0.524773	-2.260744	0.192211
F	0.343590	-0.093818	0.876481
F	0.872274	-0.580681	-1.309633
O	-1.319640	-0.945377	-0.479298
H	-2.093116	0.342509	-0.516233
H	3.595604	-1.837623	-1.237684
H	3.012747	-0.176456	1.639411
H	-1.625375	2.759817	1.895819
H	-5.534616	1.402679	0.142409
O	3.402341	-0.894017	-1.116554
H	2.417971	-0.778735	-1.248377
O	-2.608825	1.231401	-0.492584
H	-2.083608	1.859540	0.119885
H	3.624668	-0.622462	-0.084942
H	-3.527597	1.060725	-0.074807
O	-1.204236	2.724590	1.028728
H	-0.417171	2.183193	1.166150
O	3.866789	-0.263355	1.193722
H	4.247717	0.625182	1.203291
O	-4.896302	0.804543	0.548519
H	-5.183751	-0.076052	0.280203
H	-1.564679	-1.515743	-1.216609

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	F2	1.390989
B1	F4	1.445147
B1	F3	1.394690
B1	O5	1.446476
O5	H23	0.963841
H6	O13	1.027932
H7	O11	0.970781
H8	O19	0.967253
H9	O17	0.964596
H10	O21	0.964436
O11	H15	1.089676
O11	H12	0.999826
O13	H16	1.023626
O13	H14	1.022512
O17	H18	0.965125
O19	H20	0.966797
O21	H22	0.964400

Solvation input


CPCM Dielectric	-0.15094633Eh
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	-782.16117439	Eh
Nuclear Repulsion	652.43014525	Eh
Electronic Energy	-1434.59131965	Eh
One Electron Energy	-2370.73681819	Eh
Two Electron Energy	936.14549854	Eh
Potential Energy	-1559.39994877	Eh
Kinetic Energy	777.23877438	Eh
Virial Ratio	2.00633319

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-5.78134	5.46437	-0.31696
y	9.33168	-8.02066	1.31102
z	1.96860	-1.66317	0.30543
μ [Debye]			3.51516

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16117439	Eh
Dispersion correction	-0.00749187	Eh
Final Single Point Energy	-782.0989562	Eh
CPCM Dielectric	-0.15094633	Eh
Nuclear Repulsion	652.43014525	Eh

Report data

This HTML file

Title:	/6H2O/6Agua-BF3/basicity/water CONF119_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498193
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 )

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