/6H2O/6Agua-BF3/basicity/water CONF4

Title:	/6H2O/6Agua-BF3/basicity/water CONF4_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498264
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 CONF4_orca
B	0.043246	-0.491351	-0.727218
F	-0.425763	-1.415681	0.236533
F	-1.043145	-0.057205	-1.478829
F	0.640587	0.596185	-0.060019
O	1.076293	-1.077367	-1.579047
H	-3.503308	1.669797	-0.261455
H	2.380683	-1.190311	-1.165881
H	2.601377	-0.267341	1.809724
H	-0.336683	2.172424	0.391872
H	-3.520499	-1.132494	1.197633
O	3.395929	-1.272352	-0.827854
H	3.913456	-0.568904	-1.248401
O	-3.184563	1.740151	0.651923
H	-2.252585	2.232774	0.623769
H	3.402133	-1.097868	0.195624
H	-3.036496	0.758980	1.009687
O	-0.973636	2.868476	0.617998
H	-0.943380	3.486659	-0.122530
O	3.350466	-0.853837	1.647727
H	3.112045	-1.681392	2.083434
O	-2.819714	-0.555996	1.526724
H	-2.002063	-0.901504	1.132133
H	0.789413	-1.866345	-2.054046

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	O5	1.461579
B1	F4	1.408796
B1	F2	1.415334
B1	F3	1.390556
O5	H23	0.964578
H6	O13	0.969952
H7	O11	1.073181
H8	O19	0.965067
H9	O17	0.970222
H10	O21	0.965272
O11	H15	1.038263
O11	H12	0.969295
O13	H16	1.054806
O13	H14	1.054539
O17	H18	0.965115
O19	H20	0.965159
O21	H22	0.971407

Solvation input


CPCM Dielectric	-0.14701477Eh
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	-782.16571076	Eh
Nuclear Repulsion	671.96745757	Eh
Electronic Energy	-1454.13316833	Eh
One Electron Energy	-2408.89212365	Eh
Two Electron Energy	954.75895532	Eh
Potential Energy	-1559.38907664	Eh
Kinetic Energy	777.22336588	Eh
Virial Ratio	2.00635898

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.37062	-1.17216	0.19846
y	3.04508	-2.87264	0.17244
z	4.97725	-5.28906	-0.31181
μ [Debye]			1.03668

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16571076	Eh
Dispersion correction	-0.00788238	Eh
Final Single Point Energy	-782.10220033	Eh
CPCM Dielectric	-0.14701477	Eh
Nuclear Repulsion	671.96745757	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF4_orca
B	0.042446	-0.492440	-0.729733
F	-0.428347	-1.415551	0.234096
F	-1.042161	-0.058516	-1.483654
F	0.638489	0.595205	-0.062093
O	1.076455	-1.079824	-1.578924
H	-3.505793	1.672193	-0.257331
H	2.380379	-1.193448	-1.164734
H	2.607341	-0.261349	1.810489
H	-0.335116	2.171410	0.390715
H	-3.520572	-1.132067	1.190548
O	3.395868	-1.272399	-0.826430
H	3.911216	-0.569450	-1.250225
O	-3.183159	1.740889	0.654176
H	-2.248624	2.227834	0.621051
H	3.402254	-1.093603	0.196255
H	-3.038609	0.759238	1.012195
O	-0.971983	2.866836	0.620258
H	-0.942457	3.487965	-0.118113
O	3.352285	-0.853218	1.648736
H	3.108173	-1.678846	2.084918
O	-2.822210	-0.556704	1.526545
H	-2.001913	-0.900240	1.135561
H	0.789825	-1.868424	-2.054809

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	O5	1.461273
B1	F4	1.408539
B1	F2	1.415184
B1	F3	1.390345
O5	H23	0.964631
H6	O13	0.969359
H7	O11	1.073266
H8	O19	0.965098
H9	O17	0.970519
H10	O21	0.965218
O11	H15	1.038216
O11	H12	0.969187
O13	H16	1.054851
O13	H14	1.054309
O17	H18	0.965331
O19	H20	0.965146
O21	H22	0.971480

Solvation input


CPCM Dielectric	-0.14716906Eh
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	-782.16568108	Eh
Nuclear Repulsion	671.89963115	Eh
Electronic Energy	-1454.06531223	Eh
One Electron Energy	-2408.75381183	Eh
Two Electron Energy	954.68849961	Eh
Potential Energy	-1559.39240037	Eh
Kinetic Energy	777.22671929	Eh
Virial Ratio	2.00635460

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.37841	-1.17944	0.19897
y	3.05922	-2.87479	0.18443
z	4.99697	-5.30937	-0.31239
μ [Debye]			1.05168

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16568108	Eh
Dispersion correction	-0.00787926	Eh
Final Single Point Energy	-782.10218276	Eh
CPCM Dielectric	-0.14716906	Eh
Nuclear Repulsion	671.89963115	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF4_orca
B	0.041791	-0.493443	-0.731356
F	-0.428655	-1.416330	0.232763
F	-1.042624	-0.060087	-1.485724
F	0.637129	0.594621	-0.063989
O	1.076239	-1.080807	-1.579762
H	-3.502182	1.673834	-0.257397
H	2.380245	-1.192280	-1.165348
H	2.606671	-0.259652	1.809680
H	-0.335828	2.168824	0.391840
H	-3.522356	-1.130775	1.190921
O	3.395399	-1.272484	-0.826338
H	3.910887	-0.568673	-1.248423
O	-3.183321	1.740879	0.655393
H	-2.250912	2.232430	0.627777
H	3.401762	-1.096608	0.196920
H	-3.035600	0.758949	1.011222
O	-0.971238	2.866005	0.620674
H	-0.941238	3.485774	-0.118856
O	3.352447	-0.850541	1.648515
H	3.110599	-1.675328	2.087550
O	-2.822177	-0.556999	1.525884
H	-2.003452	-0.902245	1.133292
H	0.790201	-1.869576	-2.055751

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	O5	1.461120
B1	F4	1.408435
B1	F2	1.415120
B1	F3	1.390261
O5	H23	0.964645
H6	O13	0.969202
H7	O11	1.073265
H8	O19	0.965042
H9	O17	0.970656
H10	O21	0.965230
O11	H15	1.038282
O11	H12	0.969141
O13	H16	1.054809
O13	H14	1.054406
O17	H18	0.965359
O19	H20	0.965151
O21	H22	0.971408

Solvation input


CPCM Dielectric	-0.14709652Eh
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	-782.16572864	Eh
Nuclear Repulsion	671.88693270	Eh
Electronic Energy	-1454.05266133	Eh
One Electron Energy	-2408.72993283	Eh
Two Electron Energy	954.67727150	Eh
Potential Energy	-1559.39361125	Eh
Kinetic Energy	777.22788261	Eh
Virial Ratio	2.00635315

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.38556	-1.18307	0.20249
y	3.06869	-2.88104	0.18765
z	5.01509	-5.31774	-0.30265
μ [Debye]			1.04124

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16572864	Eh
Dispersion correction	-0.00787835	Eh
Final Single Point Energy	-782.1022217	Eh
CPCM Dielectric	-0.14709652	Eh
Nuclear Repulsion	671.8869327	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF4_orca
B	0.041435	-0.494403	-0.732563
F	-0.429277	-1.417405	0.231403
F	-1.042837	-0.060660	-1.486992
F	0.637052	0.593677	-0.065313
O	1.076132	-1.081730	-1.580759
H	-3.504055	1.675106	-0.255675
H	2.379732	-1.192766	-1.164862
H	2.607236	-0.256866	1.811288
H	-0.333693	2.167889	0.392282
H	-3.522507	-1.131547	1.190747
O	3.394725	-1.272591	-0.825253
H	3.910574	-0.569711	-1.248613
O	-3.182884	1.741844	0.656684
H	-2.249078	2.230703	0.626854
H	3.401263	-1.095045	0.197773
H	-3.037740	0.759605	1.013001
O	-0.969603	2.864313	0.621503
H	-0.939518	3.484981	-0.117121
O	3.352694	-0.847888	1.649288
H	3.110305	-1.673207	2.086994
O	-2.822418	-0.557077	1.524862
H	-2.003978	-0.901400	1.130968
H	0.790228	-1.870340	-2.057012

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	O5	1.461160
B1	F4	1.408510
B1	F2	1.415179
B1	F3	1.390303
O5	H23	0.964605
H6	O13	0.969538
H7	O11	1.073274
H8	O19	0.965017
H9	O17	0.970531
H10	O21	0.965284
O11	H15	1.038339
O11	H12	0.969213
O13	H16	1.054904
O13	H14	1.054451
O17	H18	0.965246
O19	H20	0.965138
O21	H22	0.971368

Solvation input


CPCM Dielectric	-0.14711571Eh
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	-782.16568891	Eh
Nuclear Repulsion	671.87216607	Eh
Electronic Energy	-1454.03785498	Eh
One Electron Energy	-2408.70309573	Eh
Two Electron Energy	954.66524074	Eh
Potential Energy	-1559.39178235	Eh
Kinetic Energy	777.22609344	Eh
Virial Ratio	2.00635542

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.38668	-1.18627	0.20041
y	3.07656	-2.88703	0.18953
z	5.02534	-5.32594	-0.30060
μ [Debye]			1.03700

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16568891	Eh
Dispersion correction	-0.00787734	Eh
Final Single Point Energy	-782.10218268	Eh
CPCM Dielectric	-0.14711571	Eh
Nuclear Repulsion	671.87216607	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF4_orca
B	0.039787	-0.497601	-0.736992
F	-0.433055	-1.419617	0.226967
F	-1.042897	-0.063704	-1.493596
F	0.634865	0.590905	-0.069821
O	1.075878	-1.085987	-1.582722
H	-3.505019	1.680435	-0.249980
H	2.378315	-1.196740	-1.163231
H	2.613077	-0.245128	1.813030
H	-0.331132	2.162898	0.392011
H	-3.524075	-1.131614	1.181330
O	3.393351	-1.272812	-0.822805
H	3.907402	-0.570345	-1.249204
O	-3.180991	1.743538	0.661983
H	-2.246192	2.230718	0.631292
H	3.400293	-1.091378	0.199608
H	-3.036629	0.759773	1.014687
O	-0.964794	2.860106	0.624763
H	-0.935066	3.482761	-0.112057
O	3.354358	-0.841389	1.650727
H	3.106786	-1.664708	2.089325
O	-2.825812	-0.558824	1.522354
H	-2.005127	-0.901775	1.131872
H	0.790463	-1.874047	-2.060072

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	O5	1.461144
B1	F4	1.408574
B1	F2	1.415242
B1	F3	1.390295
O5	H23	0.964553
H6	O13	0.969872
H7	O11	1.073301
H8	O19	0.965074
H9	O17	0.970464
H10	O21	0.965379
O11	H15	1.038410
O11	H12	0.969291
O13	H16	1.055004
O13	H14	1.054578
O17	H18	0.965136
O19	H20	0.965150
O21	H22	0.971399

Solvation input


CPCM Dielectric	-0.14722073Eh
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	-782.16569117	Eh
Nuclear Repulsion	671.76464654	Eh
Electronic Energy	-1453.93033771	Eh
One Electron Energy	-2408.48849382	Eh
Two Electron Energy	954.55815611	Eh
Potential Energy	-1559.39127439	Eh
Kinetic Energy	777.22558321	Eh
Virial Ratio	2.00635608

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.40130	-1.19895	0.20235
y	3.10935	-2.90157	0.20778
z	5.06453	-5.35720	-0.29267
μ [Debye]			1.04733

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16569117	Eh
Dispersion correction	-0.0078732	Eh
Final Single Point Energy	-782.10219444	Eh
CPCM Dielectric	-0.14722073	Eh
Nuclear Repulsion	671.76464654	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF4_orca
B	0.039787	-0.497601	-0.736992
F	-0.433055	-1.419617	0.226967
F	-1.042897	-0.063704	-1.493596
F	0.634865	0.590905	-0.069821
O	1.075878	-1.085987	-1.582722
H	-3.505019	1.680435	-0.249980
H	2.378315	-1.196740	-1.163231
H	2.613077	-0.245128	1.813030
H	-0.331132	2.162898	0.392011
H	-3.524075	-1.131614	1.181330
O	3.393351	-1.272812	-0.822805
H	3.907402	-0.570345	-1.249204
O	-3.180991	1.743538	0.661983
H	-2.246192	2.230718	0.631292
H	3.400293	-1.091378	0.199608
H	-3.036629	0.759773	1.014687
O	-0.964794	2.860106	0.624763
H	-0.935066	3.482761	-0.112057
O	3.354358	-0.841389	1.650727
H	3.106786	-1.664708	2.089325
O	-2.825812	-0.558824	1.522354
H	-2.005127	-0.901775	1.131872
H	0.790463	-1.874047	-2.060072

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	O5	1.461144
B1	F4	1.408574
B1	F2	1.415242
B1	F3	1.390295
O5	H23	0.964553
H6	O13	0.969872
H7	O11	1.073301
H8	O19	0.965074
H9	O17	0.970464
H10	O21	0.965379
O11	H15	1.038410
O11	H12	0.969291
O13	H16	1.055004
O13	H14	1.054578
O17	H18	0.965136
O19	H20	0.965150
O21	H22	0.971399

Solvation input


CPCM Dielectric	-0.14721696Eh
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	-782.16571223	Eh
Nuclear Repulsion	671.76464654	Eh
Electronic Energy	-1453.93035877	Eh
One Electron Energy	-2408.48839197	Eh
Two Electron Energy	954.55803320	Eh
Potential Energy	-1559.39114479	Eh
Kinetic Energy	777.22543256	Eh
Virial Ratio	2.00635630

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.40130	-1.19888	0.20242
y	3.10935	-2.90204	0.20732
z	5.06453	-5.35727	-0.29274
μ [Debye]			1.04694

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16571223	Eh
Dispersion correction	-0.0078732	Eh
Final Single Point Energy	-782.1022155	Eh
CPCM Dielectric	-0.14721696	Eh
Nuclear Repulsion	671.76464654	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