/6H2O/6Agua-BF3/basicity/water CONF3

Title:	/6H2O/6Agua-BF3/basicity/water CONF3_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498244
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 )

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF3_orca
B	0.094003	-0.921362	-0.349656
F	-1.133877	-1.554781	-0.182490
F	-0.115001	0.381204	-0.881701
F	0.724869	-0.795421	0.890454
O	0.917305	-1.634872	-1.325895
H	-1.307436	1.291527	-0.084658
H	2.075107	-1.050649	-1.751947
H	3.008464	0.630448	0.602816
H	-0.970566	1.990908	3.203340
H	-3.761115	-0.561436	-0.321114
O	2.989893	-0.567949	-2.055058
H	2.777432	0.052005	-2.768863
O	-2.040086	1.673345	0.453655
H	-1.800491	1.501314	1.450198
H	3.324984	-0.017181	-1.242604
H	-2.894084	1.127138	0.220367
O	-1.434198	1.222758	2.848463
H	-0.771486	0.520431	2.830593
O	3.731218	0.722831	-0.030582
H	4.469729	0.249199	0.371567
O	-4.078761	0.331700	-0.136356
H	-4.632649	0.237412	0.648519
H	1.091160	-2.550693	-1.074625

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	1.422474
B1	F4	1.397042
B1	O5	1.462862
B1	F2	1.391709
O5	H23	0.965448
H6	O13	0.986074
H7	O11	1.077826
H8	O19	0.965454
H9	O17	0.964856
H10	O21	0.965778
O11	H15	1.037166
O11	H12	0.969020
O13	H16	1.040230
O13	H14	1.039278
O17	H18	0.965800
O19	H20	0.965116
O21	H22	0.965252

Solvation input


CPCM Dielectric	-0.14654845Eh
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	-782.16290674	Eh
Nuclear Repulsion	667.41917563	Eh
Electronic Energy	-1449.58208237	Eh
One Electron Energy	-2399.90405825	Eh
Two Electron Energy	950.32197588	Eh
Potential Energy	-1559.40083904	Eh
Kinetic Energy	777.23793231	Eh
Virial Ratio	2.00633651

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.33130	0.03575	1.36705
y	6.54486	-5.77029	0.77457
z	2.81724	-1.40118	1.41607
μ [Debye]			5.37639

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16290674	Eh
Dispersion correction	-0.0077717	Eh
Final Single Point Energy	-782.10137825	Eh
CPCM Dielectric	-0.14654845	Eh
Nuclear Repulsion	667.41917563	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF3_orca
B	0.097744	-0.922932	-0.349369
F	-1.128489	-1.557789	-0.180071
F	-0.111876	0.380709	-0.879131
F	0.731838	-0.800579	0.889719
O	0.918854	-1.634910	-1.329733
H	-1.310221	1.290230	-0.085183
H	2.077695	-1.050784	-1.753115
H	3.010059	0.629378	0.605316
H	-0.970762	1.992665	3.201119
H	-3.770461	-0.561492	-0.316551
O	2.992196	-0.565992	-2.054490
H	2.780693	0.050692	-2.771445
O	-2.042654	1.672837	0.451689
H	-1.802131	1.500979	1.448427
H	3.319973	-0.009574	-1.242845
H	-2.897618	1.128012	0.218671
O	-1.434927	1.224599	2.846065
H	-0.771857	0.523097	2.829268
O	3.733571	0.720618	-0.027364
H	4.470707	0.244534	0.374209
O	-4.083852	0.332901	-0.133142
H	-4.636525	0.241691	0.652511
H	1.092461	-2.551023	-1.080121

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	1.422698
B1	F4	1.397278
B1	O5	1.463642
B1	F2	1.391170
O5	H23	0.965251
H6	O13	0.985433
H7	O11	1.078036
H8	O19	0.965442
H9	O17	0.965110
H10	O21	0.965294
O11	H15	1.037211
O11	H12	0.969050
O13	H16	1.040238
O13	H14	1.039650
O17	H18	0.965427
O19	H20	0.965032
O21	H22	0.964892

Solvation input


CPCM Dielectric	-0.14658941Eh
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	-782.16289796	Eh
Nuclear Repulsion	667.18366960	Eh
Electronic Energy	-1449.34656756	Eh
One Electron Energy	-2399.43893971	Eh
Two Electron Energy	950.09237214	Eh
Potential Energy	-1559.40308172	Eh
Kinetic Energy	777.24018376	Eh
Virial Ratio	2.00633358

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.28414	0.05809	1.34223
y	6.56840	-5.78273	0.78566
z	2.80691	-1.39479	1.41212
μ [Debye]			5.33956

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16289796	Eh
Dispersion correction	-0.00776556	Eh
Final Single Point Energy	-782.10143522	Eh
CPCM Dielectric	-0.14658941	Eh
Nuclear Repulsion	667.1836696	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF3_orca
B	0.103121	-0.925556	-0.349158
F	-1.120941	-1.562280	-0.177659
F	-0.107661	0.378954	-0.876870
F	0.740140	-0.805824	0.889018
O	0.922284	-1.635501	-1.334236
H	-1.315503	1.288284	-0.086727
H	2.079713	-1.049080	-1.757216
H	3.009596	0.624874	0.605900
H	-0.970352	1.995279	3.197442
H	-3.784844	-0.559471	-0.310684
O	2.994817	-0.564628	-2.058078
H	2.783000	0.061236	-2.766945
O	-2.047442	1.671738	0.448948
H	-1.803552	1.502191	1.445803
H	3.328976	-0.019216	-1.241397
H	-2.903348	1.127074	0.219303
O	-1.435765	1.227718	2.842272
H	-0.772596	0.526680	2.826681
O	3.733629	0.716598	-0.026113
H	4.473092	0.247288	0.378998
O	-4.093558	0.336131	-0.127521
H	-4.644824	0.247129	0.658997
H	1.096453	-2.551763	-1.086305

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	1.422904
B1	F4	1.397572
B1	O5	1.464728
B1	F2	1.390380
O5	H23	0.965060
H6	O13	0.984743
H7	O11	1.078252
H8	O19	0.965442
H9	O17	0.965352
H10	O21	0.964861
O11	H15	1.037354
O11	H12	0.969053
O13	H16	1.040178
O13	H14	1.040167
O17	H18	0.965138
O19	H20	0.964973
O21	H22	0.964586

Solvation input


CPCM Dielectric	-0.14666017Eh
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	-782.16277569	Eh
Nuclear Repulsion	666.82656319	Eh
Electronic Energy	-1448.98933888	Eh
One Electron Energy	-2398.73821203	Eh
Two Electron Energy	949.74887315	Eh
Potential Energy	-1559.40313893	Eh
Kinetic Energy	777.24036324	Eh
Virial Ratio	2.00633319

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.23253	0.09092	1.32345
y	6.60242	-5.79941	0.80301
z	2.80843	-1.37996	1.42847
μ [Debye]			5.35402

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16277569	Eh
Dispersion correction	-0.00775664	Eh
Final Single Point Energy	-782.10140205	Eh
CPCM Dielectric	-0.14666017	Eh
Nuclear Repulsion	666.82656319	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF3_orca
B	0.108089	-0.927900	-0.349687
F	-1.115320	-1.565022	-0.177140
F	-0.104102	0.376966	-0.875068
F	0.746800	-0.808315	0.887569
O	0.926757	-1.635817	-1.337151
H	-1.320312	1.285629	-0.087900
H	2.083011	-1.047719	-1.759120
H	3.010929	0.620612	0.608569
H	-0.969752	1.998848	3.191853
H	-3.795979	-0.557508	-0.305489
O	2.998254	-0.561989	-2.058431
H	2.786774	0.064305	-2.767002
O	-2.051989	1.669899	0.447875
H	-1.807933	1.501102	1.445042
H	3.331196	-0.017209	-1.240930
H	-2.908993	1.126358	0.219761
O	-1.435438	1.230273	2.839765
H	-0.771791	0.528981	2.824379
O	3.734989	0.714531	-0.023021
H	4.473738	0.241989	0.379604
O	-4.102828	0.339437	-0.123153
H	-4.653083	0.253028	0.664908
H	1.101425	-2.552633	-1.090759

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	1.422577
B1	F4	1.397517
B1	O5	1.465076
B1	F2	1.390117
O5	H23	0.965282
H6	O13	0.984921
H7	O11	1.078513
H8	O19	0.965396
H9	O17	0.965162
H10	O21	0.965356
O11	H15	1.037277
O11	H12	0.969041
O13	H16	1.040158
O13	H14	1.040383
O17	H18	0.965647
O19	H20	0.964963
O21	H22	0.965032

Solvation input


CPCM Dielectric	-0.14675326Eh
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	-782.16266022	Eh
Nuclear Repulsion	666.54302869	Eh
Electronic Energy	-1448.70568891	Eh
One Electron Energy	-2398.18230793	Eh
Two Electron Energy	949.47661903	Eh
Potential Energy	-1559.40014908	Eh
Kinetic Energy	777.23748887	Eh
Virial Ratio	2.00633677

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.18510	0.11929	1.30439
y	6.62029	-5.81594	0.80435
z	2.80619	-1.37994	1.42624
μ [Debye]			5.32116

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16266022	Eh
Dispersion correction	-0.00774979	Eh
Final Single Point Energy	-782.1013308	Eh
CPCM Dielectric	-0.14675326	Eh
Nuclear Repulsion	666.54302869	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF3_orca
B	0.116122	-0.929342	-0.351678
F	-1.106118	-1.568096	-0.177588
F	-0.098035	0.375749	-0.874370
F	0.757969	-0.811796	0.884086
O	0.933539	-1.635974	-1.341418
H	-1.329017	1.281007	-0.092561
H	2.089413	-1.048182	-1.761697
H	3.013038	0.615065	0.611469
H	-0.972539	2.002329	3.188206
H	-3.815848	-0.554758	-0.296543
O	3.003910	-0.559240	-2.059913
H	2.791035	0.068654	-2.766717
O	-2.058414	1.666798	0.444955
H	-1.809740	1.503019	1.442208
H	3.334935	-0.015930	-1.240872
H	-2.917628	1.123766	0.223361
O	-1.435550	1.232866	2.834729
H	-0.770658	0.532504	2.819341
O	3.738086	0.709210	-0.019008
H	4.476535	0.237249	0.384996
O	-4.117566	0.344225	-0.114381
H	-4.667392	0.262081	0.674684
H	1.108382	-2.553375	-1.096780

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	1.422087
B1	F4	1.397461
B1	O5	1.465293
B1	F2	1.390030
O5	H23	0.965423
H6	O13	0.984773
H7	O11	1.079028
H8	O19	0.965432
H9	O17	0.965090
H10	O21	0.965602
O11	H15	1.037107
O11	H12	0.969092
O13	H16	1.040306
O13	H14	1.040757
O17	H18	0.965829
O19	H20	0.965025
O21	H22	0.965236

Solvation input


CPCM Dielectric	-0.14676445Eh
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	-782.16260514	Eh
Nuclear Repulsion	666.12223047	Eh
Electronic Energy	-1448.28483561	Eh
One Electron Energy	-2397.36492359	Eh
Two Electron Energy	949.08008798	Eh
Potential Energy	-1559.39961674	Eh
Kinetic Energy	777.23701160	Eh
Virial Ratio	2.00633731

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.10435	0.16417	1.26852
y	6.64224	-5.82639	0.81585
z	2.82099	-1.38457	1.43642
μ [Debye]			5.29407

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16260514	Eh
Dispersion correction	-0.00773886	Eh
Final Single Point Energy	-782.10134936	Eh
CPCM Dielectric	-0.14676445	Eh
Nuclear Repulsion	666.12223047	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF3_orca
B	0.116122	-0.929342	-0.351678
F	-1.106118	-1.568096	-0.177588
F	-0.098035	0.375749	-0.874370
F	0.757969	-0.811796	0.884086
O	0.933539	-1.635974	-1.341418
H	-1.329017	1.281007	-0.092561
H	2.089413	-1.048182	-1.761697
H	3.013038	0.615065	0.611469
H	-0.972539	2.002329	3.188206
H	-3.815848	-0.554758	-0.296543
O	3.003910	-0.559240	-2.059913
H	2.791035	0.068654	-2.766717
O	-2.058414	1.666798	0.444955
H	-1.809740	1.503019	1.442208
H	3.334935	-0.015930	-1.240872
H	-2.917628	1.123766	0.223361
O	-1.435550	1.232866	2.834729
H	-0.770658	0.532504	2.819341
O	3.738086	0.709210	-0.019008
H	4.476535	0.237249	0.384996
O	-4.117566	0.344225	-0.114381
H	-4.667392	0.262081	0.674684
H	1.108382	-2.553375	-1.096780

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	1.422087
B1	F4	1.397461
B1	O5	1.465293
B1	F2	1.390030
O5	H23	0.965423
H6	O13	0.984773
H7	O11	1.079028
H8	O19	0.965432
H9	O17	0.965090
H10	O21	0.965602
O11	H15	1.037107
O11	H12	0.969092
O13	H16	1.040306
O13	H14	1.040757
O17	H18	0.965829
O19	H20	0.965025
O21	H22	0.965236

Solvation input


CPCM Dielectric	-0.14677939Eh
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	-782.16264822	Eh
Nuclear Repulsion	666.12223047	Eh
Electronic Energy	-1448.28487869	Eh
One Electron Energy	-2397.36516935	Eh
Two Electron Energy	949.08029066	Eh
Potential Energy	-1559.39955604	Eh
Kinetic Energy	777.23690782	Eh
Virial Ratio	2.00633750

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.10435	0.16249	1.26684
y	6.64224	-5.82578	0.81646
z	2.82099	-1.38320	1.43779
μ [Debye]			5.29447

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16264822	Eh
Dispersion correction	-0.00773886	Eh
Final Single Point Energy	-782.10139244	Eh
CPCM Dielectric	-0.14677939	Eh
Nuclear Repulsion	666.12223047	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