/6H2O/6Agua-BF3/basicity/gas CONF44

Title:	/6H2O/6Agua-BF3/basicity/gas CONF44_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498434
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/gas CONF44_orca
B	0.065559	-0.184343	-0.499469
F	-0.541306	-1.048249	0.386556
F	-0.887670	0.281629	-1.443606
F	0.662424	0.872239	0.154304
O	1.132642	-0.912305	-1.268827
H	-2.297041	0.831537	-0.825705
H	2.230469	-0.647106	-1.140845
H	4.192538	-2.198773	1.562990
H	-0.761894	2.663406	1.129067
H	-4.311838	-1.329955	1.169064
O	3.438253	-0.363847	-0.979664
H	3.568210	0.575363	-0.809160
O	-2.981797	1.148829	-0.183544
H	-2.534480	1.887052	0.378384
H	3.891965	-0.874009	-0.248374
H	-3.248477	0.350741	0.413262
O	-1.697693	2.889938	1.089617
H	-1.945986	3.261733	1.940160
O	4.647422	-1.622272	0.943135
H	5.509645	-2.014964	0.780801
O	-3.515807	-0.805287	1.296705
H	-2.769257	-1.413039	1.342533
H	0.896260	-1.233247	-2.146286

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	1.378281
B1	F4	1.378417
B1	O5	1.503498
B1	F3	1.420271
O5	H23	0.963750
O5	H7	1.136633
H6	O13	0.990927
H7	O11	1.250982
H8	O19	0.960985
H9	O17	0.963635
H10	O21	0.961891
O11	H15	1.000452
O11	H12	0.963367
O13	H14	1.029965
O13	H16	1.031620
O17	H18	0.960887
O19	H20	0.961243
O21	H22	0.963742

Total SCF energy

	Value	Units
Total Energy	-782.04661660	Eh
Nuclear Repulsion	656.74756798	Eh
Electronic Energy	-1438.79418458	Eh
One Electron Energy	-2379.20025595	Eh
Two Electron Energy	940.40607137	Eh
Potential Energy	-1559.37571059	Eh
Kinetic Energy	777.32909399	Eh
Virial Ratio	2.00606889

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.70135	-1.97972	0.72163
y	-0.34484	-0.54847	-0.89331
z	4.78234	-3.60027	1.18207
μ [Debye]			4.18898

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.0466166	Eh
Dispersion correction	-0.00746295	Eh
Final Single Point Energy	-781.98335737	Eh
Nuclear Repulsion	656.74756798	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF44_orca
B	0.064611	-0.184289	-0.499773
F	-0.541864	-1.048730	0.385279
F	-0.887958	0.282432	-1.443332
F	0.662311	0.872619	0.153938
O	1.132361	-0.912390	-1.269153
H	-2.295875	0.830460	-0.825274
H	2.229437	-0.645378	-1.140415
H	4.191120	-2.198210	1.562529
H	-0.761755	2.664925	1.128541
H	-4.309215	-1.330847	1.170381
O	3.437667	-0.364645	-0.978916
H	3.568007	0.574811	-0.810111
O	-2.981998	1.148160	-0.184601
H	-2.533968	1.887105	0.376512
H	3.891412	-0.874128	-0.247189
H	-3.248221	0.351063	0.414208
O	-1.698013	2.888673	1.089960
H	-1.947329	3.260192	1.940586
O	4.647133	-1.622699	0.943459
H	5.508408	-2.016602	0.781768
O	-3.514018	-0.804802	1.297275
H	-2.766619	-1.411303	1.342341
H	0.896509	-1.231340	-2.146909

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	1.377820
B1	F4	1.378999
B1	O5	1.504050
B1	F3	1.419690
O5	H23	0.963229
O5	H7	1.136417
H6	O13	0.991040
H7	O11	1.250885
H8	O19	0.960421
H9	O17	0.963395
H10	O21	0.961854
O11	H15	1.000441
O11	H12	0.963359
O13	H14	1.030349
O13	H16	1.031897
O17	H18	0.961119
O19	H20	0.960780
O21	H22	0.963577

Total SCF energy

	Value	Units
Total Energy	-782.04664836	Eh
Nuclear Repulsion	656.83144197	Eh
Electronic Energy	-1438.87809034	Eh
One Electron Energy	-2379.35959154	Eh
Two Electron Energy	940.48150120	Eh
Potential Energy	-1559.37884273	Eh
Kinetic Energy	777.33219437	Eh
Virial Ratio	2.00606492

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.70587	-1.98401	0.72187
y	-0.34229	-0.54755	-0.88984
z	4.78577	-3.60280	1.18297
μ [Debye]			4.18613

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04664836	Eh
Dispersion correction	-0.00746506	Eh
Final Single Point Energy	-781.98336645	Eh
Nuclear Repulsion	656.83144197	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF44_orca
B	0.063347	-0.183630	-0.500642
F	-0.542806	-1.048859	0.382382
F	-0.887923	0.285933	-1.442389
F	0.663558	0.873038	0.153521
O	1.131241	-0.913032	-1.271184
H	-2.292769	0.830382	-0.825628
H	2.228225	-0.647490	-1.141455
H	4.185856	-2.197089	1.561978
H	-0.761880	2.668483	1.127103
H	-4.302116	-1.332478	1.175041
O	3.435704	-0.364734	-0.976315
H	3.564498	0.575264	-0.809395
O	-2.981933	1.146705	-0.186938
H	-2.532369	1.883924	0.376324
H	3.891618	-0.873486	-0.245313
H	-3.247439	0.348743	0.412099
O	-1.699330	2.886316	1.090054
H	-1.950878	3.256963	1.940606
O	4.645411	-1.623446	0.944646
H	5.504793	-2.020865	0.784066
O	-3.508939	-0.802829	1.299493
H	-2.759174	-1.406302	1.343473
H	0.895456	-1.226420	-2.150417

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	1.376871
B1	F4	1.380119
B1	O5	1.505377
B1	F3	1.418553
O5	H23	0.962734
O5	H7	1.136097
H6	O13	0.991429
H7	O11	1.251091
H8	O19	0.959873
H9	O17	0.963139
H10	O21	0.961845
O11	H15	1.000525
O11	H12	0.963352
O13	H14	1.030953
O13	H16	1.032513
O17	H18	0.961298
O19	H20	0.960346
O21	H22	0.963463

Total SCF energy

	Value	Units
Total Energy	-782.04669219	Eh
Nuclear Repulsion	657.04057801	Eh
Electronic Energy	-1439.08727020	Eh
One Electron Energy	-2379.76446021	Eh
Two Electron Energy	940.67719001	Eh
Potential Energy	-1559.38211576	Eh
Kinetic Energy	777.33542357	Eh
Virial Ratio	2.00606079

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.70933	-1.98789	0.72143
y	-0.34864	-0.54218	-0.89082
z	4.79132	-3.60800	1.18332
μ [Debye]			4.18762

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04669219	Eh
Dispersion correction	-0.00747036	Eh
Final Single Point Energy	-781.98336512	Eh
Nuclear Repulsion	657.04057801	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF44_orca
B	0.063648	-0.183469	-0.500987
F	-0.542420	-1.048621	0.382362
F	-0.887764	0.285953	-1.442922
F	0.663485	0.872985	0.153374
O	1.131189	-0.912885	-1.271886
H	-2.292977	0.829161	-0.825925
H	2.227786	-0.646532	-1.141286
H	4.184190	-2.197259	1.562841
H	-0.762462	2.667571	1.127502
H	-4.299705	-1.332906	1.176089
O	3.435619	-0.364840	-0.976340
H	3.564658	0.575024	-0.809148
O	-2.981927	1.146510	-0.187404
H	-2.533533	1.886022	0.373578
H	3.890277	-0.873721	-0.244664
H	-3.246647	0.349988	0.413956
O	-1.699906	2.885913	1.089928
H	-1.951840	3.255400	1.940655
O	4.644256	-1.623914	0.944952
H	5.503716	-2.021970	0.784299
O	-3.506760	-0.802790	1.300282
H	-2.756430	-1.405794	1.344088
H	0.895701	-1.224734	-2.152222

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	1.376994
B1	F4	1.379887
B1	O5	1.505316
B1	F3	1.418726
O5	H23	0.963170
O5	H7	1.136013
H6	O13	0.991500
H7	O11	1.251167
H8	O19	0.960298
H9	O17	0.963269
H10	O21	0.961878
O11	H15	1.000512
O11	H12	0.963301
O13	H14	1.030842
O13	H16	1.032549
O17	H18	0.961108
O19	H20	0.960692
O21	H22	0.963602

Total SCF energy

	Value	Units
Total Energy	-782.04668496	Eh
Nuclear Repulsion	657.07452142	Eh
Electronic Energy	-1439.12120638	Eh
One Electron Energy	-2379.83316055	Eh
Two Electron Energy	940.71195416	Eh
Potential Energy	-1559.38010656	Eh
Kinetic Energy	777.33342160	Eh
Virial Ratio	2.00606337

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.70684	-1.98633	0.72051
y	-0.34791	-0.54094	-0.88885
z	4.79438	-3.61012	1.18427
μ [Debye]			4.18562

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04668496	Eh
Dispersion correction	-0.00747128	Eh
Final Single Point Energy	-781.98334002	Eh
Nuclear Repulsion	657.07452142	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF44_orca
B	0.064207	-0.183003	-0.501780
F	-0.541643	-1.047710	0.382683
F	-0.887789	0.285537	-1.444249
F	0.663529	0.873381	0.152166
O	1.131090	-0.912609	-1.272745
H	-2.293312	0.830836	-0.827536
H	2.227380	-0.645754	-1.141244
H	4.181813	-2.198518	1.563335
H	-0.763021	2.668128	1.127417
H	-4.297422	-1.333382	1.178191
O	3.435550	-0.364667	-0.976502
H	3.564619	0.574939	-0.808050
O	-2.981554	1.146394	-0.187409
H	-2.533729	1.884002	0.375958
H	3.889494	-0.874203	-0.244831
H	-3.245932	0.347986	0.411356
O	-1.700706	2.886053	1.089955
H	-1.952081	3.256161	1.940409
O	4.642113	-1.624534	0.945691
H	5.502042	-2.022288	0.785223
O	-3.504594	-0.802803	1.301143
H	-2.753863	-1.405416	1.345856
H	0.895969	-1.223435	-2.153902

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	1.377333
B1	F4	1.379413
B1	O5	1.504976
B1	F3	1.419181
O5	H23	0.963500
O5	H7	1.135938
H6	O13	0.991472
H7	O11	1.251329
H8	O19	0.960634
H9	O17	0.963404
H10	O21	0.961877
O11	H15	1.000517
O11	H12	0.963273
O13	H14	1.030531
O13	H16	1.032410
O17	H18	0.960959
O19	H20	0.960956
O21	H22	0.963711

Total SCF energy

	Value	Units
Total Energy	-782.04669480	Eh
Nuclear Repulsion	657.09945259	Eh
Electronic Energy	-1439.14614740	Eh
One Electron Energy	-2379.88437215	Eh
Two Electron Energy	940.73822475	Eh
Potential Energy	-1559.37833955	Eh
Kinetic Energy	777.33164475	Eh
Virial Ratio	2.00606569

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.70439	-1.98291	0.72148
y	-0.35111	-0.53801	-0.88912
z	4.80122	-3.61561	1.18561
μ [Debye]			4.18952

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.0466948	Eh
Dispersion correction	-0.00747166	Eh
Final Single Point Energy	-781.98334165	Eh
Nuclear Repulsion	657.09945259	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF44_orca
B	0.064207	-0.183003	-0.501780
F	-0.541643	-1.047710	0.382683
F	-0.887789	0.285537	-1.444249
F	0.663529	0.873381	0.152166
O	1.131090	-0.912609	-1.272745
H	-2.293312	0.830836	-0.827536
H	2.227380	-0.645754	-1.141244
H	4.181813	-2.198518	1.563335
H	-0.763021	2.668128	1.127417
H	-4.297422	-1.333382	1.178191
O	3.435550	-0.364667	-0.976502
H	3.564619	0.574939	-0.808050
O	-2.981554	1.146394	-0.187409
H	-2.533729	1.884002	0.375958
H	3.889494	-0.874203	-0.244831
H	-3.245932	0.347986	0.411356
O	-1.700706	2.886053	1.089955
H	-1.952081	3.256161	1.940409
O	4.642113	-1.624534	0.945691
H	5.502042	-2.022288	0.785223
O	-3.504594	-0.802803	1.301143
H	-2.753863	-1.405416	1.345856
H	0.895969	-1.223435	-2.153902

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	1.377333
B1	F4	1.379413
B1	O5	1.504976
B1	F3	1.419181
O5	H23	0.963500
O5	H7	1.135938
H6	O13	0.991472
H7	O11	1.251329
H8	O19	0.960634
H9	O17	0.963404
H10	O21	0.961877
O11	H15	1.000517
O11	H12	0.963273
O13	H14	1.030531
O13	H16	1.032410
O17	H18	0.960959
O19	H20	0.960956
O21	H22	0.963711

Total SCF energy

	Value	Units
Total Energy	-782.04673125	Eh
Nuclear Repulsion	657.09945259	Eh
Electronic Energy	-1439.14618385	Eh
One Electron Energy	-2379.88497806	Eh
Two Electron Energy	940.73879421	Eh
Potential Energy	-1559.37921488	Eh
Kinetic Energy	777.33248363	Eh
Virial Ratio	2.00606465

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.70439	-1.98287	0.72152
y	-0.35111	-0.53794	-0.88905
z	4.80122	-3.61557	1.18565
μ [Debye]			4.18954

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04673125	Eh
Dispersion correction	-0.00747166	Eh
Final Single Point Energy	-781.9833781	Eh
Nuclear Repulsion	657.09945259	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

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