/6H2O/6Agua-BF3/basicity/water CONF61

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF61_orca
B	-0.001082	-1.064529	0.191615
F	0.187268	-0.700650	1.528455
F	-1.290272	-1.576613	0.036619
F	0.150568	0.087105	-0.626394
O	1.001186	-2.021949	-0.272734
H	-1.095053	1.326404	-0.556231
H	2.319400	-1.637370	-0.498211
H	3.780919	1.426757	-1.655938
H	-2.019196	2.030439	2.716441
H	-4.121992	0.303899	-1.322114
O	3.332098	-1.351204	-0.680481
H	3.593120	-1.711422	-1.539855
O	-1.848659	1.878461	-0.255371
H	-1.651235	2.055399	0.750343
H	3.379745	-0.314451	-0.751076
H	-2.687462	1.260224	-0.324558
O	-1.254209	2.220245	2.160228
H	-0.640752	1.492828	2.322687
O	3.420622	1.152688	-0.803483
H	2.504935	1.457235	-0.815099
O	-3.812664	0.331590	-0.408352
H	-3.425146	-0.539156	-0.252072
H	0.991770	-2.849396	0.222941

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	1.398222
B1	O5	1.461785
B1	F4	1.420703
B1	F3	1.395803
O5	H23	0.964599
H6	O13	0.981430
H7	O11	1.068022
H8	O19	0.965198
H9	O17	0.964678
H10	O21	0.965097
O11	H12	0.967684
O11	H15	1.040245
O13	H14	1.040069
O13	H16	1.044315
O17	H18	0.965328
O19	H20	0.965073
O21	H22	0.965812

Solvation input


CPCM Dielectric	-0.14949247Eh
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	-782.16402331	Eh
Nuclear Repulsion	670.58215347	Eh
Electronic Energy	-1452.74617678	Eh
One Electron Energy	-2406.09768164	Eh
Two Electron Energy	953.35150486	Eh
Potential Energy	-1559.39270980	Eh
Kinetic Energy	777.22868649	Eh
Virial Ratio	2.00634992

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.95309	-1.11053	0.84256
y	7.56617	-6.97244	0.59373
z	-3.30957	1.28698	-2.02259
μ [Debye]			5.77010

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16402331	Eh
Dispersion correction	-0.00785048	Eh
Final Single Point Energy	-782.10105167	Eh
CPCM Dielectric	-0.14949247	Eh
Nuclear Repulsion	670.58215347	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF61_orca
B	0.001843	-1.067581	0.193031
F	0.190378	-0.708061	1.531345
F	-1.288388	-1.578985	0.035456
F	0.152717	0.086544	-0.621253
O	1.004074	-2.024814	-0.272512
H	-1.091672	1.329344	-0.558246
H	2.322164	-1.639208	-0.496978
H	3.780781	1.423543	-1.658941
H	-2.027798	2.028370	2.715855
H	-4.120370	0.306208	-1.323432
O	3.333692	-1.350744	-0.682066
H	3.593810	-1.712371	-1.542618
O	-1.846776	1.880479	-0.256145
H	-1.652705	2.056726	0.750834
H	3.380714	-0.313695	-0.751501
H	-2.686525	1.263431	-0.325575
O	-1.261439	2.221781	2.162539
H	-0.645294	1.498096	2.333572
O	3.418020	1.153547	-0.806468
H	2.501767	1.456798	-0.822931
O	-3.812471	0.335683	-0.409139
H	-3.428068	-0.536169	-0.250917
H	0.995456	-2.852391	0.223441

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	1.398529
B1	O5	1.462017
B1	F4	1.420502
B1	F3	1.396803
O5	H23	0.964846
H6	O13	0.982444
H7	O11	1.068016
H8	O19	0.964989
H9	O17	0.964817
H10	O21	0.965195
O11	H12	0.969012
O11	H15	1.040434
O13	H14	1.040545
O13	H16	1.044388
O17	H18	0.965716
O19	H20	0.965273
O21	H22	0.965881

Solvation input


CPCM Dielectric	-0.14962067Eh
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	-782.16388665	Eh
Nuclear Repulsion	670.24320010	Eh
Electronic Energy	-1452.40708675	Eh
One Electron Energy	-2405.44533319	Eh
Two Electron Energy	953.03824644	Eh
Potential Energy	-1559.37895883	Eh
Kinetic Energy	777.21507218	Eh
Virial Ratio	2.00636737

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.93249	-1.09221	0.84028
y	7.59116	-6.99162	0.59954
z	-3.32559	1.29936	-2.02623
μ [Debye]			5.78008

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16388665	Eh
Dispersion correction	-0.00784142	Eh
Final Single Point Energy	-782.1010386	Eh
CPCM Dielectric	-0.14962067	Eh
Nuclear Repulsion	670.2432001	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF61_orca
B	0.010033	-1.078005	0.197597
F	0.200609	-0.724869	1.537642
F	-1.282395	-1.588700	0.037775
F	0.157849	0.078873	-0.612176
O	1.011932	-2.034682	-0.271450
H	-1.082625	1.335122	-0.557726
H	2.327304	-1.641530	-0.500639
H	3.778061	1.418458	-1.670705
H	-2.055030	2.028140	2.715515
H	-4.116675	0.317612	-1.326425
O	3.337568	-1.349268	-0.686141
H	3.599520	-1.715944	-1.545404
O	-1.839652	1.885146	-0.255689
H	-1.654753	2.059860	0.754062
H	3.380485	-0.312039	-0.758193
H	-2.681852	1.271405	-0.327564
O	-1.283673	2.226982	2.170331
H	-0.667369	1.506605	2.356309
O	3.413838	1.154584	-0.817101
H	2.496667	1.455481	-0.838658
O	-3.811673	0.348842	-0.411018
H	-3.432773	-0.525184	-0.251247
H	1.008526	-2.860360	0.228243

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	1.398837
B1	O5	1.462545
B1	F4	1.419841
B1	F3	1.398829
O5	H23	0.965116
H6	O13	0.983282
H7	O11	1.067924
H8	O19	0.964846
H9	O17	0.965275
H10	O21	0.965387
O11	H12	0.970259
O11	H15	1.040614
O13	H14	1.041302
O13	H16	1.044579
O17	H18	0.966106
O19	H20	0.965508
O21	H22	0.965926

Solvation input


CPCM Dielectric	-0.15016173Eh
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	-782.16360621	Eh
Nuclear Repulsion	669.34808199	Eh
Electronic Energy	-1451.51168820	Eh
One Electron Energy	-2403.70830821	Eh
Two Electron Energy	952.19662000	Eh
Potential Energy	-1559.37080646	Eh
Kinetic Energy	777.20720024	Eh
Virial Ratio	2.00637720

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.86708	-1.04369	0.82340
y	7.68196	-7.05257	0.62939
z	-3.37218	1.33406	-2.03812
μ [Debye]			5.81181

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16360621	Eh
Dispersion correction	-0.00781844	Eh
Final Single Point Energy	-782.10107347	Eh
CPCM Dielectric	-0.15016173	Eh
Nuclear Repulsion	669.34808199	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF61_orca
B	0.014125	-1.082674	0.200313
F	0.203296	-0.732739	1.541174
F	-1.278526	-1.592956	0.038318
F	0.162440	0.075344	-0.606985
O	1.016456	-2.038544	-0.270190
H	-1.078050	1.336222	-0.553872
H	2.332246	-1.645231	-0.498949
H	3.777859	1.416160	-1.677725
H	-2.073113	2.026519	2.712804
H	-4.113459	0.324627	-1.329112
O	3.340533	-1.348813	-0.689001
H	3.600834	-1.716223	-1.547955
O	-1.834499	1.887013	-0.253985
H	-1.653912	2.060693	0.756704
H	3.379806	-0.311438	-0.762677
H	-2.677711	1.275116	-0.329006
O	-1.296826	2.228352	2.175464
H	-0.679387	1.510825	2.369058
O	3.410673	1.154838	-0.824469
H	2.493051	1.453834	-0.851009
O	-3.810815	0.357119	-0.412958
H	-3.436568	-0.518375	-0.249755
H	1.015478	-2.863144	0.231143

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	1.398624
B1	O5	1.462781
B1	F4	1.419413
B1	F3	1.399134
O5	H23	0.965039
H6	O13	0.982608
H7	O11	1.068001
H8	O19	0.964967
H9	O17	0.965449
H10	O21	0.965395
O11	H12	0.969819
O11	H15	1.040729
O13	H14	1.041282
O13	H16	1.044535
O17	H18	0.966206
O19	H20	0.965470
O21	H22	0.966015

Solvation input


CPCM Dielectric	-0.15038777Eh
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	-782.16339951	Eh
Nuclear Repulsion	668.99801122	Eh
Electronic Energy	-1451.16141073	Eh
One Electron Energy	-2403.02156709	Eh
Two Electron Energy	951.86015636	Eh
Potential Energy	-1559.36775039	Eh
Kinetic Energy	777.20435088	Eh
Virial Ratio	2.00638062

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.83216	-1.02117	0.81099
y	7.72134	-7.08143	0.63991
z	-3.39684	1.35464	-2.04221
μ [Debye]			5.81722

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16339951	Eh
Dispersion correction	-0.00780896	Eh
Final Single Point Energy	-782.10100482	Eh
CPCM Dielectric	-0.15038777	Eh
Nuclear Repulsion	668.99801122	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF61_orca
B	0.016014	-1.084893	0.202746
F	0.205028	-0.734416	1.543070
F	-1.276115	-1.595482	0.041553
F	0.164471	0.072479	-0.605167
O	1.018725	-2.040311	-0.268353
H	-1.075823	1.336092	-0.549258
H	2.333074	-1.643979	-0.501802
H	3.776660	1.414777	-1.684732
H	-2.084909	2.027475	2.712204
H	-4.112071	0.331081	-1.331594
O	3.342069	-1.349501	-0.690202
H	3.602981	-1.716483	-1.548503
O	-1.831417	1.887926	-0.251443
H	-1.652990	2.060939	0.759612
H	3.383464	-0.312135	-0.763996
H	-2.674912	1.276920	-0.328928
O	-1.305071	2.227288	2.179488
H	-0.689744	1.508886	2.374959
O	3.409408	1.154024	-0.831268
H	2.491432	1.451472	-0.858654
O	-3.809879	0.362025	-0.415305
H	-3.437193	-0.514037	-0.252100
H	1.020730	-2.863623	0.234993

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	1.398223
B1	O5	1.462938
B1	F4	1.419251
B1	F3	1.398671
O5	H23	0.964989
H6	O13	0.981905
H7	O11	1.067840
H8	O19	0.965022
H9	O17	0.965328
H10	O21	0.965331
O11	H12	0.969243
O11	H15	1.040811
O13	H14	1.041154
O13	H16	1.044421
O17	H18	0.965887
O19	H20	0.965352
O21	H22	0.965927

Solvation input


CPCM Dielectric	-0.15045765Eh
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	-782.16345158	Eh
Nuclear Repulsion	668.86930227	Eh
Electronic Energy	-1451.03275384	Eh
One Electron Energy	-2402.77101307	Eh
Two Electron Energy	951.73825923	Eh
Potential Energy	-1559.37728573	Eh
Kinetic Energy	777.21383415	Eh
Virial Ratio	2.00636841

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.81385	-1.01025	0.80360
y	7.74316	-7.09319	0.64997
z	-3.41806	1.37117	-2.04689
μ [Debye]			5.82841

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16345158	Eh
Dispersion correction	-0.00780536	Eh
Final Single Point Energy	-782.1011055	Eh
CPCM Dielectric	-0.15045765	Eh
Nuclear Repulsion	668.86930227	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF61_orca
B	0.025454	-1.093165	0.213500
F	0.211188	-0.743917	1.553241
F	-1.264977	-1.603198	0.050879
F	0.176820	0.063674	-0.593910
O	1.029814	-2.047752	-0.258458
H	-1.063955	1.335890	-0.529655
H	2.342276	-1.647722	-0.502652
H	3.775479	1.409531	-1.714906
H	-2.136428	2.027384	2.709597
H	-4.103741	0.356301	-1.344994
O	3.348890	-1.349329	-0.696040
H	3.610232	-1.720373	-1.550884
O	-1.817485	1.891873	-0.240610
H	-1.651547	2.060057	0.773577
H	3.381988	-0.312466	-0.782488
H	-2.662991	1.285638	-0.331351
O	-1.341320	2.222486	2.198026
H	-0.731311	1.503706	2.405074
O	3.406155	1.151765	-0.861291
H	2.487455	1.445305	-0.893432
O	-3.805606	0.383408	-0.427443
H	-3.442865	-0.495889	-0.260019
H	1.040421	-2.866698	0.251525

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	1.396917
B1	O5	1.463803
B1	F4	1.418837
B1	F3	1.397065
O5	H23	0.964815
H6	O13	0.980037
H7	O11	1.067572
H8	O19	0.965144
H9	O17	0.965384
H10	O21	0.965152
O11	H12	0.967849
O11	H15	1.040987
O13	H14	1.041344
O13	H16	1.044335
O17	H18	0.965207
O19	H20	0.964991
O21	H22	0.965803

Solvation input


CPCM Dielectric	-0.15083221Eh
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	-782.16323781	Eh
Nuclear Repulsion	668.22179732	Eh
Electronic Energy	-1450.38503513	Eh
One Electron Energy	-2401.50465624	Eh
Two Electron Energy	951.11962111	Eh
Potential Energy	-1559.39064209	Eh
Kinetic Energy	777.22740427	Eh
Virial Ratio	2.00635057

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.71727	-0.95953	0.75774
y	7.81454	-7.14047	0.67407
z	-3.51170	1.44391	-2.06779
μ [Debye]			5.85402

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16323781	Eh
Dispersion correction	-0.00778716	Eh
Final Single Point Energy	-782.10112177	Eh
CPCM Dielectric	-0.15083221	Eh
Nuclear Repulsion	668.22179732	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF61_orca
B	0.024979	-1.091435	0.213633
F	0.211072	-0.742470	1.553752
F	-1.265771	-1.601125	0.050206
F	0.176317	0.065870	-0.593552
O	1.029285	-2.046328	-0.257660
H	-1.063454	1.335830	-0.530033
H	2.341917	-1.647211	-0.501533
H	3.775641	1.409024	-1.715638
H	-2.134488	2.027880	2.710040
H	-4.102847	0.354875	-1.346327
O	3.348592	-1.349572	-0.696079
H	3.609055	-1.721312	-1.551579
O	-1.817879	1.891610	-0.240555
H	-1.652543	2.059804	0.774105
H	3.383434	-0.312692	-0.781794
H	-2.663778	1.285720	-0.331393
O	-1.339221	2.221342	2.198333
H	-0.730918	1.501135	2.407065
O	3.406408	1.151764	-0.861863
H	2.487562	1.445339	-0.894051
O	-3.805235	0.381845	-0.428556
H	-3.443329	-0.497883	-0.261242
H	1.039146	-2.865502	0.252003

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	1.397257
B1	O5	1.463751
B1	F4	1.419086
B1	F3	1.397329
O5	H23	0.964831
H6	O13	0.980737
H7	O11	1.067629
H8	O19	0.965115
H9	O17	0.965257
H10	O21	0.965196
O11	H12	0.968458
O11	H15	1.041000
O13	H14	1.041710
O13	H16	1.044461
O17	H18	0.965557
O19	H20	0.965143
O21	H22	0.965863

Solvation input


CPCM Dielectric	-0.15071174Eh
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	-782.16322993	Eh
Nuclear Repulsion	668.25552858	Eh
Electronic Energy	-1450.41875850	Eh
One Electron Energy	-2401.57801724	Eh
Two Electron Energy	951.15925874	Eh
Potential Energy	-1559.38417735	Eh
Kinetic Energy	777.22094743	Eh
Virial Ratio	2.00635892

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.71970	-0.96202	0.75767
y	7.79800	-7.13082	0.66719
z	-3.51159	1.44451	-2.06708
μ [Debye]			5.84726

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16322993	Eh
Dispersion correction	-0.00778807	Eh
Final Single Point Energy	-782.10108754	Eh
CPCM Dielectric	-0.15071174	Eh
Nuclear Repulsion	668.25552858	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF61_orca
B	0.029220	-1.088164	0.222627
F	0.216125	-0.739835	1.563777
F	-1.262604	-1.595745	0.055992
F	0.181009	0.070399	-0.584361
O	1.033751	-2.044380	-0.246034
H	-1.050364	1.334828	-0.517245
H	2.344558	-1.645378	-0.499344
H	3.777604	1.401012	-1.742638
H	-2.166193	2.024756	2.708479
H	-4.089550	0.366386	-1.364919
O	3.350588	-1.349842	-0.700613
H	3.609149	-1.730853	-1.555035
O	-1.807830	1.892394	-0.231500
H	-1.653911	2.057920	0.787444
H	3.388606	-0.313451	-0.793546
H	-2.657423	1.292159	-0.331637
O	-1.356783	2.211530	2.215889
H	-0.760640	1.484977	2.443689
O	3.405606	1.150783	-0.888024
H	2.485443	1.441133	-0.926885
O	-3.799916	0.390253	-0.444320
H	-3.450517	-0.494286	-0.274060
H	1.048022	-2.860114	0.269512

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	1.398195
B1	O5	1.463924
B1	F4	1.420049
B1	F3	1.397932
O5	H23	0.965098
H6	O13	0.982998
H7	O11	1.067683
H8	O19	0.965071
H9	O17	0.965750
H10	O21	0.965381
O11	H12	0.970598
O11	H15	1.041244
O13	H14	1.043713
O13	H16	1.045044
O17	H18	0.967036
O19	H20	0.965667
O21	H22	0.966166

Solvation input


CPCM Dielectric	-0.15049757Eh
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	-782.16326172	Eh
Nuclear Repulsion	667.94725260	Eh
Electronic Energy	-1450.11051432	Eh
One Electron Energy	-2401.01830164	Eh
Two Electron Energy	950.90778732	Eh
Potential Energy	-1559.36386196	Eh
Kinetic Energy	777.20060024	Eh
Virial Ratio	2.00638530

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.66912	-0.93488	0.73425
y	7.75617	-7.11554	0.64063
z	-3.58640	1.50080	-2.08560
μ [Debye]			5.85125

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16326172	Eh
Dispersion correction	-0.00777971	Eh
Final Single Point Energy	-782.10113587	Eh
CPCM Dielectric	-0.15049757	Eh
Nuclear Repulsion	667.9472526	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF61_orca
B	0.028083	-1.085839	0.222390
F	0.214384	-0.737175	1.563512
F	-1.263726	-1.593165	0.055700
F	0.180262	0.072697	-0.584749
O	1.032286	-2.042224	-0.245908
H	-1.051449	1.334203	-0.517274
H	2.343992	-1.645853	-0.497356
H	3.779146	1.400677	-1.741751
H	-2.160864	2.023490	2.711333
H	-4.089027	0.364037	-1.365415
O	3.349504	-1.349414	-0.700126
H	3.607054	-1.730731	-1.554192
O	-1.809116	1.890752	-0.230810
H	-1.654133	2.055042	0.787655
H	3.385397	-0.313227	-0.794673
H	-2.657557	1.289536	-0.331777
O	-1.354740	2.211202	2.215004
H	-0.757816	1.484915	2.438144
O	3.407722	1.150764	-0.886845
H	2.488215	1.442619	-0.924585
O	-3.800229	0.387976	-0.444605
H	-3.448277	-0.495355	-0.275094
H	1.044834	-2.858448	0.268669

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	1.398171
B1	O5	1.463694
B1	F4	1.420154
B1	F3	1.397833
O5	H23	0.964971
H6	O13	0.982786
H7	O11	1.067729
H8	O19	0.965027
H9	O17	0.965098
H10	O21	0.965333
O11	H12	0.970136
O11	H15	1.041110
O13	H14	1.043208
O13	H16	1.044752
O17	H18	0.966231
O19	H20	0.965452
O21	H22	0.965856

Solvation input


CPCM Dielectric	-0.15047700Eh
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	-782.16332110	Eh
Nuclear Repulsion	668.12818619	Eh
Electronic Energy	-1450.29150728	Eh
One Electron Energy	-2401.35835034	Eh
Two Electron Energy	951.06684306	Eh
Potential Energy	-1559.37014897	Eh
Kinetic Energy	777.20682787	Eh
Virial Ratio	2.00637732

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.68152	-0.94064	0.74088
y	7.73314	-7.10224	0.63090
z	-3.58546	1.49815	-2.08731
μ [Debye]			5.85376

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.1633211	Eh
Dispersion correction	-0.00778458	Eh
Final Single Point Energy	-782.10114703	Eh
CPCM Dielectric	-0.150477	Eh
Nuclear Repulsion	668.12818619	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF61_orca
B	0.028083	-1.085839	0.222390
F	0.214384	-0.737175	1.563512
F	-1.263726	-1.593165	0.055700
F	0.180262	0.072697	-0.584749
O	1.032286	-2.042224	-0.245908
H	-1.051449	1.334203	-0.517274
H	2.343992	-1.645853	-0.497356
H	3.779146	1.400677	-1.741751
H	-2.160864	2.023490	2.711333
H	-4.089027	0.364037	-1.365415
O	3.349504	-1.349414	-0.700126
H	3.607054	-1.730731	-1.554192
O	-1.809116	1.890752	-0.230810
H	-1.654133	2.055042	0.787655
H	3.385397	-0.313227	-0.794673
H	-2.657557	1.289536	-0.331777
O	-1.354740	2.211202	2.215004
H	-0.757816	1.484915	2.438144
O	3.407722	1.150764	-0.886845
H	2.488215	1.442619	-0.924585
O	-3.800229	0.387976	-0.444605
H	-3.448277	-0.495355	-0.275094
H	1.044834	-2.858448	0.268669

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	1.398171
B1	O5	1.463694
B1	F4	1.420154
B1	F3	1.397833
O5	H23	0.964971
H6	O13	0.982786
H7	O11	1.067729
H8	O19	0.965027
H9	O17	0.965098
H10	O21	0.965333
O11	H12	0.970136
O11	H15	1.041110
O13	H14	1.043208
O13	H16	1.044752
O17	H18	0.966231
O19	H20	0.965452
O21	H22	0.965856

Solvation input


CPCM Dielectric	-0.15047765Eh
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	-782.16331042	Eh
Nuclear Repulsion	668.12818619	Eh
Electronic Energy	-1450.29149661	Eh
One Electron Energy	-2401.35771420	Eh
Two Electron Energy	951.06621759	Eh
Potential Energy	-1559.36945131	Eh
Kinetic Energy	777.20614089	Eh
Virial Ratio	2.00637819

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.68152	-0.94057	0.74095
y	7.73314	-7.10234	0.63080
z	-3.58546	1.49818	-2.08729
μ [Debye]			5.85370

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16331042	Eh
Dispersion correction	-0.00778458	Eh
Final Single Point Energy	-782.10113635	Eh
CPCM Dielectric	-0.15047765	Eh
Nuclear Repulsion	668.12818619	Eh

Report data

This HTML file

Title:	/6H2O/6Agua-BF3/basicity/water CONF61_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498310
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