/6H2O/6Agua-BF3/basicity/gas CONF15

Title:	/6H2O/6Agua-BF3/basicity/gas CONF15_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498381
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 )

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF15_orca
B	0.085472	-0.622884	-0.244606
F	-1.052561	-1.308474	0.109050
F	-0.239702	0.582265	-0.907147
F	0.868217	-0.322487	0.864042
O	0.856765	-1.442874	-1.235361
H	-1.475125	1.379630	-0.211706
H	1.877250	-1.086116	-1.623979
H	3.352280	0.476127	0.778289
H	-1.144606	1.988372	3.317729
H	-3.750832	-0.913242	-0.121426
O	2.993641	-0.691173	-1.989081
H	2.975385	-0.117246	-2.762530
O	-2.222209	1.644526	0.383773
H	-1.886882	1.549305	1.353461
H	3.457809	-0.210342	-1.237770
H	-3.005324	0.989697	0.219422
O	-1.343434	1.273074	2.707299
H	-0.606431	0.654083	2.726552
O	3.983774	0.517529	0.054054
H	4.840677	0.277624	0.416567
O	-4.062347	-0.012591	0.014393
H	-4.778174	0.146493	-0.607754
H	0.808921	-2.397232	-1.110395

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	1.413182
B1	F4	1.389974
B1	O5	1.499624
B1	F2	1.374855
O5	H23	0.963693
O5	H7	1.148778
H6	O13	0.991413
H7	O11	1.239197
H8	O19	0.961777
H9	O17	0.961150
H10	O21	0.962632
O11	H15	1.005544
O11	H12	0.963301
O13	H16	1.033964
O13	H14	1.030440
O17	H18	0.962649
O19	H20	0.960860
O21	H22	0.961656

Total SCF energy

	Value	Units
Total Energy	-782.04700442	Eh
Nuclear Repulsion	672.47828210	Eh
Electronic Energy	-1454.52528652	Eh
One Electron Energy	-2410.28143602	Eh
Two Electron Energy	955.75614950	Eh
Potential Energy	-1559.38471109	Eh
Kinetic Energy	777.33770668	Eh
Virial Ratio	2.00605824

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.11160	-0.77534	0.33626
y	4.19190	-3.93914	0.25276
z	1.25259	-0.97688	0.27571
μ [Debye]			1.27845

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04700442	Eh
Dispersion correction	-0.007792	Eh
Final Single Point Energy	-781.98413973	Eh
Nuclear Repulsion	672.4782821	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF15_orca
B	0.085197	-0.620477	-0.243945
F	-1.053047	-1.306443	0.107570
F	-0.238215	0.585465	-0.906684
F	0.867335	-0.320910	0.865656
O	0.857399	-1.441477	-1.234809
H	-1.474032	1.383069	-0.211950
H	1.877936	-1.085839	-1.623677
H	3.356850	0.475990	0.780314
H	-1.143903	1.988262	3.315188
H	-3.751183	-0.915285	-0.120149
O	2.993154	-0.690001	-1.989345
H	2.973306	-0.115510	-2.762429
O	-2.223330	1.645458	0.381742
H	-1.890400	1.547967	1.352019
H	3.456907	-0.210183	-1.237166
H	-3.004404	0.989473	0.214762
O	-1.344648	1.271875	2.706315
H	-0.607783	0.651943	2.727818
O	3.986124	0.513256	0.053939
H	4.844545	0.273997	0.413891
O	-4.062096	-0.014305	0.015026
H	-4.780736	0.143680	-0.604200
H	0.807580	-2.395941	-1.107034

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	1.413547
B1	F4	1.390214
B1	O5	1.500716
B1	F2	1.374668
O5	H23	0.964267
O5	H7	1.148561
H6	O13	0.991345
H7	O11	1.238593
H8	O19	0.961767
H9	O17	0.961372
H10	O21	0.962655
O11	H15	1.005517
O11	H12	0.963376
O13	H16	1.033574
O13	H14	1.030429
O17	H18	0.963197
O19	H20	0.961092
O21	H22	0.961688

Total SCF energy

	Value	Units
Total Energy	-782.04700822	Eh
Nuclear Repulsion	672.45306652	Eh
Electronic Energy	-1454.50007474	Eh
One Electron Energy	-2410.23592040	Eh
Two Electron Energy	955.73584566	Eh
Potential Energy	-1559.37993503	Eh
Kinetic Energy	777.33292681	Eh
Virial Ratio	2.00606443

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.11118	-0.77540	0.33578
y	4.17404	-3.92049	0.25355
z	1.25316	-0.97329	0.27987
μ [Debye]			1.28446

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04700822	Eh
Dispersion correction	-0.00779186	Eh
Final Single Point Energy	-781.9841519	Eh
Nuclear Repulsion	672.45306652	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF15_orca
B	0.085258	-0.616383	-0.242061
F	-1.053123	-1.302286	0.108175
F	-0.236679	0.589955	-0.905441
F	0.866785	-0.316958	0.868107
O	0.857813	-1.438816	-1.233154
H	-1.477475	1.384991	-0.216775
H	1.877850	-1.083456	-1.623429
H	3.366590	0.473870	0.783196
H	-1.144310	1.986803	3.311157
H	-3.750464	-0.918564	-0.120479
O	2.992161	-0.687745	-1.990211
H	2.970398	-0.111084	-2.761603
O	-2.225707	1.647302	0.378290
H	-1.889385	1.550336	1.347139
H	3.457812	-0.211825	-1.236386
H	-3.006286	0.990167	0.216382
O	-1.349048	1.269534	2.704445
H	-0.613658	0.647622	2.728469
O	3.991904	0.506141	0.053226
H	4.852235	0.266344	0.408292
O	-4.061638	-0.017802	0.015245
H	-4.784715	0.138631	-0.599201
H	0.806219	-2.392709	-1.100610

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	1.413849
B1	F4	1.390292
B1	O5	1.501833
B1	F2	1.374423
O5	H23	0.964439
O5	H7	1.148508
H6	O13	0.991343
H7	O11	1.238065
H8	O19	0.961725
H9	O17	0.961505
H10	O21	0.962612
O11	H15	1.005775
O11	H12	0.963357
O13	H16	1.033124
O13	H14	1.030138
O17	H18	0.963405
O19	H20	0.961116
O21	H22	0.961694

Total SCF energy

	Value	Units
Total Energy	-782.04700388	Eh
Nuclear Repulsion	672.43603801	Eh
Electronic Energy	-1454.48304190	Eh
One Electron Energy	-2410.20696312	Eh
Two Electron Energy	955.72392122	Eh
Potential Energy	-1559.37816183	Eh
Kinetic Energy	777.33115795	Eh
Virial Ratio	2.00606671

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.11039	-0.77118	0.33920
y	4.14073	-3.88804	0.25269
z	1.24551	-0.96034	0.28517
μ [Debye]			1.29665

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04700388	Eh
Dispersion correction	-0.007792	Eh
Final Single Point Energy	-781.98415001	Eh
Nuclear Repulsion	672.43603801	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF15_orca
B	0.085680	-0.613771	-0.240646
F	-1.052563	-1.299155	0.110937
F	-0.236733	0.591911	-0.904809
F	0.867666	-0.313809	0.868752
O	0.857515	-1.437060	-1.231511
H	-1.477247	1.387561	-0.216684
H	1.877447	-1.081588	-1.622969
H	3.374304	0.469925	0.784495
H	-1.144633	1.986172	3.308447
H	-3.750574	-0.919952	-0.119530
O	2.991333	-0.685667	-1.990604
H	2.968649	-0.108145	-2.761238
O	-2.227706	1.648192	0.376531
H	-1.894751	1.548874	1.346044
H	3.458801	-0.211036	-1.236786
H	-3.006651	0.990232	0.211167
O	-1.351979	1.268631	2.703066
H	-0.617542	0.645979	2.726001
O	3.997611	0.501944	0.052894
H	4.858254	0.259533	0.404969
O	-4.062398	-0.019487	0.016317
H	-4.788120	0.135097	-0.595369
H	0.806161	-2.390311	-1.096750

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	1.413765
B1	F4	1.390052
B1	O5	1.501781
B1	F2	1.374394
O5	H23	0.964098
O5	H7	1.148852
H6	O13	0.991474
H7	O11	1.238003
H8	O19	0.961653
H9	O17	0.961428
H10	O21	0.962562
O11	H15	1.006003
O11	H12	0.963288
O13	H16	1.032963
O13	H14	1.029892
O17	H18	0.963130
O19	H20	0.960951
O21	H22	0.961628

Total SCF energy

	Value	Units
Total Energy	-782.04701173	Eh
Nuclear Repulsion	672.43121128	Eh
Electronic Energy	-1454.47822301	Eh
One Electron Energy	-2410.19525185	Eh
Two Electron Energy	955.71702884	Eh
Potential Energy	-1559.38028330	Eh
Kinetic Energy	777.33327157	Eh
Virial Ratio	2.00606399

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.10748	-0.76624	0.34124
y	4.11578	-3.86904	0.24674
z	1.23317	-0.95184	0.28134
μ [Debye]			1.28725

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04701173	Eh
Dispersion correction	-0.00779224	Eh
Final Single Point Energy	-781.98415033	Eh
Nuclear Repulsion	672.43121128	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF15_orca
B	0.085680	-0.613771	-0.240646
F	-1.052563	-1.299155	0.110937
F	-0.236733	0.591911	-0.904809
F	0.867666	-0.313809	0.868752
O	0.857515	-1.437060	-1.231511
H	-1.477247	1.387561	-0.216684
H	1.877447	-1.081588	-1.622969
H	3.374304	0.469925	0.784495
H	-1.144633	1.986172	3.308447
H	-3.750574	-0.919952	-0.119530
O	2.991333	-0.685667	-1.990604
H	2.968649	-0.108145	-2.761238
O	-2.227706	1.648192	0.376531
H	-1.894751	1.548874	1.346044
H	3.458801	-0.211036	-1.236786
H	-3.006651	0.990232	0.211167
O	-1.351979	1.268631	2.703066
H	-0.617542	0.645979	2.726001
O	3.997611	0.501944	0.052894
H	4.858254	0.259533	0.404969
O	-4.062398	-0.019487	0.016317
H	-4.788120	0.135097	-0.595369
H	0.806161	-2.390311	-1.096750

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	1.413765
B1	F4	1.390052
B1	O5	1.501781
B1	F2	1.374394
O5	H23	0.964098
O5	H7	1.148852
H6	O13	0.991474
H7	O11	1.238003
H8	O19	0.961653
H9	O17	0.961428
H10	O21	0.962562
O11	H15	1.006003
O11	H12	0.963288
O13	H16	1.032963
O13	H14	1.029892
O17	H18	0.963130
O19	H20	0.960951
O21	H22	0.961628

Total SCF energy

	Value	Units
Total Energy	-782.04701745	Eh
Nuclear Repulsion	672.43121128	Eh
Electronic Energy	-1454.47822872	Eh
One Electron Energy	-2410.19565919	Eh
Two Electron Energy	955.71743046	Eh
Potential Energy	-1559.38067435	Eh
Kinetic Energy	777.33365690	Eh
Virial Ratio	2.00606350

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.10748	-0.76622	0.34126
y	4.11578	-3.86902	0.24676
z	1.23317	-0.95182	0.28135
μ [Debye]			1.28733

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04701745	Eh
Dispersion correction	-0.00779224	Eh
Final Single Point Energy	-781.98415605	Eh
Nuclear Repulsion	672.43121128	Eh

Report data

This HTML file

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

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

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

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

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

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results