/8H2O/8h2O-BF3/water CONF183

Title:	/8H2O/8h2O-BF3/water CONF183_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495869
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H16BF3O8
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]

28
/8H2O/8h2O-BF3/water CONF183_orca
B	1.380865	-0.537504	0.982518
F	2.321490	-1.519221	1.253424
F	0.784113	-0.080849	2.158622
F	1.987033	0.537464	0.317054
O	0.359140	-1.138567	0.062697
H	-0.078072	-2.025035	0.386943
H	-0.444068	-0.529209	-0.229936
H	0.914972	2.421468	-0.030411
H	-0.432358	2.448075	-1.937724
O	-1.633297	0.181943	-0.621951
H	-1.794675	0.815098	0.118706
O	-0.879229	-3.205290	0.780536
H	-1.765732	-2.951533	0.417131
H	-1.379680	0.741279	-1.403960
H	-0.583598	-3.950006	0.243466
O	0.251822	3.111601	-0.151729
H	0.702813	3.936584	0.056728
O	-0.730634	1.776276	-2.570153
H	0.090106	1.279314	-2.779907
O	-1.770664	2.008470	1.385587
H	-1.327917	1.529542	2.093392
H	-1.058248	2.518958	0.953176
O	1.612515	0.345167	-2.873236
H	1.916574	0.444890	-1.964432
H	1.314806	-0.569166	-2.920085
O	-3.147612	-2.241211	-0.294148
H	-3.762663	-2.068708	0.425314
H	-2.770801	-1.370489	-0.508894

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F2	1.386338
B1	F3	1.395660
B1	O5	1.500423
B1	F4	1.402084
O5	H6	1.040248
O5	H7	1.049807
H8	O16	0.964764
H9	O18	0.969664
O10	H14	0.994342
O10	H11	0.987674
O12	H15	0.964595
O12	H13	0.991132
O16	H17	0.963039
O18	H19	0.982131
O20	H22	0.977299
O20	H21	0.962489
O23	H24	0.963494
O23	H25	0.962720
O26	H28	0.972759
O26	H27	0.962118

Solvation input


CPCM Dielectric	-0.08026934Eh
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	-934.31019666	Eh
Nuclear Repulsion	933.22970688	Eh
Electronic Energy	-1867.53990354	Eh
One Electron Energy	-3153.53546209	Eh
Two Electron Energy	1285.99555855	Eh
Potential Energy	-1862.79065884	Eh
Kinetic Energy	928.48046218	Eh
Virial Ratio	2.00627879

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.99773	15.08420	-0.91353
y	4.45037	-4.09749	0.35288
z	-11.22212	10.85921	-0.36292
μ [Debye]			2.65465

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31019666	Eh
Dispersion correction	-0.01163497	Eh
Final Single Point Energy	-934.22720165	Eh
CPCM Dielectric	-0.08026934	Eh
Nuclear Repulsion	933.22970688	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF183_orca
B	1.384253	-0.541788	0.977619
F	2.327404	-1.522531	1.237789
F	0.801957	-0.091085	2.160146
F	1.982070	0.536538	0.308621
O	0.355652	-1.136768	0.064861
H	-0.079059	-2.023725	0.386465
H	-0.447896	-0.526690	-0.226792
H	0.917148	2.427452	-0.031533
H	-0.433154	2.451109	-1.940720
O	-1.639922	0.181389	-0.623276
H	-1.799773	0.817368	0.115624
O	-0.879359	-3.206011	0.780597
H	-1.766137	-2.955418	0.416289
H	-1.384597	0.740114	-1.405235
H	-0.585341	-3.953046	0.246910
O	0.252625	3.116180	-0.150619
H	0.702971	3.940047	0.062111
O	-0.728455	1.774443	-2.568990
H	0.092585	1.276663	-2.769676
O	-1.775631	2.007452	1.380581
H	-1.328246	1.534792	2.089904
H	-1.066682	2.523595	0.948546
O	1.617016	0.341607	-2.867731
H	1.916353	0.447556	-1.958119
H	1.317967	-0.572645	-2.907961
O	-3.146064	-2.240454	-0.294219
H	-3.762488	-2.067074	0.424297
H	-2.768189	-1.369721	-0.506744

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F2	1.385308
B1	F3	1.393044
B1	O5	1.498382
B1	F4	1.402758
O5	H6	1.038795
O5	H7	1.050212
H8	O16	0.964427
H9	O18	0.969434
O10	H14	0.994396
O10	H11	0.987925
O12	H15	0.964017
O12	H13	0.990905
O16	H17	0.962716
O18	H19	0.980901
O20	H22	0.977582
O20	H21	0.962653
O23	H24	0.963443
O23	H25	0.962759
O26	H28	0.972693
O26	H27	0.962447

Solvation input


CPCM Dielectric	-0.08025559Eh
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	-934.31038377	Eh
Nuclear Repulsion	933.25005843	Eh
Electronic Energy	-1867.56044220	Eh
One Electron Energy	-3153.56675932	Eh
Two Electron Energy	1286.00631712	Eh
Potential Energy	-1862.80388161	Eh
Kinetic Energy	928.49349784	Eh
Virial Ratio	2.00626486

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.04804	15.11670	-0.93135
y	4.50211	-4.12294	0.37917
z	-11.15323	10.82241	-0.33082
μ [Debye]			2.69073

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31038377	Eh
Dispersion correction	-0.01163137	Eh
Final Single Point Energy	-934.22735209	Eh
CPCM Dielectric	-0.08025559	Eh
Nuclear Repulsion	933.25005843	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF183_orca
B	1.396258	-0.553457	0.963366
F	2.343621	-1.536891	1.190249
F	0.855476	-0.111848	2.164458
F	1.976424	0.530924	0.283591
O	0.345417	-1.134401	0.072510
H	-0.084952	-2.021184	0.390258
H	-0.456239	-0.522980	-0.222084
H	0.917022	2.445961	-0.032038
H	-0.435940	2.454388	-1.946250
O	-1.655026	0.179683	-0.623256
H	-1.811850	0.819903	0.113936
O	-0.881163	-3.212811	0.781212
H	-1.767501	-2.962433	0.416643
H	-1.396174	0.738726	-1.403890
H	-0.591761	-3.962102	0.249211
O	0.252205	3.134404	-0.148331
H	0.702859	3.954461	0.077274
O	-0.725751	1.768410	-2.566217
H	0.096725	1.270695	-2.753421
O	-1.790005	2.010211	1.364783
H	-1.333666	1.549529	2.077006
H	-1.088068	2.538727	0.935864
O	1.627693	0.332547	-2.846749
H	1.920569	0.451413	-1.936418
H	1.327242	-0.582054	-2.872509
O	-3.143392	-2.238901	-0.296579
H	-3.761587	-2.063310	0.420357
H	-2.761389	-1.368248	-0.504184

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F2	1.384238
B1	F3	1.389275
B1	O5	1.495121
B1	F4	1.405194
O5	H6	1.035647
O5	H7	1.050368
H8	O16	0.964085
H9	O18	0.968976
O10	H14	0.994446
O10	H11	0.988902
O12	H15	0.963439
O12	H13	0.990553
O16	H17	0.962538
O18	H19	0.979404
O20	H22	0.977761
O20	H21	0.963190
O23	H24	0.963643
O23	H25	0.963031
O26	H28	0.973172
O26	H27	0.962806

Solvation input


CPCM Dielectric	-0.08032406Eh
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	-934.31041041	Eh
Nuclear Repulsion	932.75818929	Eh
Electronic Energy	-1867.06859970	Eh
One Electron Energy	-3152.56011842	Eh
Two Electron Energy	1285.49151872	Eh
Potential Energy	-1862.81750221	Eh
Kinetic Energy	928.50709180	Eh
Virial Ratio	2.00625016

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.21225	15.23651	-0.97573
y	4.64193	-4.19363	0.44830
z	-10.95513	10.70663	-0.24851
μ [Debye]			2.80150

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31041041	Eh
Dispersion correction	-0.01161447	Eh
Final Single Point Energy	-934.22739668	Eh
CPCM Dielectric	-0.08032406	Eh
Nuclear Repulsion	932.75818929	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF183_orca
B	1.398352	-0.553412	0.960854
F	2.345425	-1.538578	1.183720
F	0.861112	-0.109706	2.163055
F	1.977116	0.531032	0.279573
O	0.343456	-1.135044	0.074839
H	-0.085935	-2.022545	0.392128
H	-0.457685	-0.523894	-0.219838
H	0.916846	2.450344	-0.031589
H	-0.436985	2.453397	-1.946246
O	-1.655311	0.179707	-0.621830
H	-1.812478	0.821845	0.114037
O	-0.883128	-3.215844	0.781041
H	-1.768514	-2.964072	0.415134
H	-1.395706	0.736338	-1.403803
H	-0.591751	-3.963199	0.246951
O	0.252021	3.138819	-0.148628
H	0.701795	3.959111	0.078435
O	-0.727189	1.767690	-2.566092
H	0.095183	1.269494	-2.754349
O	-1.789607	2.012068	1.363008
H	-1.335845	1.549038	2.075009
H	-1.085193	2.536431	0.934064
O	1.628169	0.331901	-2.840464
H	1.921054	0.449734	-1.930013
H	1.328347	-0.582681	-2.867629
O	-3.143979	-2.238125	-0.297653
H	-3.761060	-2.063081	0.420143
H	-2.761459	-1.367408	-0.505053

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F2	1.384619
B1	F3	1.389528
B1	O5	1.495367
B1	F4	1.405393
O5	H6	1.035716
O5	H7	1.049841
H8	O16	0.964203
H9	O18	0.968825
O10	H14	0.994341
O10	H11	0.989213
O12	H15	0.963687
O12	H13	0.990548
O16	H17	0.962670
O18	H19	0.979763
O20	H22	0.977317
O20	H21	0.962934
O23	H24	0.963632
O23	H25	0.962856
O26	H28	0.973388
O26	H27	0.962632

Solvation input


CPCM Dielectric	-0.08028799Eh
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	-934.31041652	Eh
Nuclear Repulsion	932.68642620	Eh
Electronic Energy	-1866.99684272	Eh
One Electron Energy	-3152.40962332	Eh
Two Electron Energy	1285.41278060	Eh
Potential Energy	-1862.81531755	Eh
Kinetic Energy	928.50490103	Eh
Virial Ratio	2.00625254

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.23041	15.25700	-0.97341
y	4.63669	-4.19284	0.44385
z	-10.92742	10.68259	-0.24483
μ [Debye]			2.78958

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31041652	Eh
Dispersion correction	-0.01161373	Eh
Final Single Point Energy	-934.22739811	Eh
CPCM Dielectric	-0.08028799	Eh
Nuclear Repulsion	932.6864262	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF183_orca
B	1.398352	-0.553412	0.960854
F	2.345425	-1.538578	1.183720
F	0.861112	-0.109706	2.163055
F	1.977116	0.531032	0.279573
O	0.343456	-1.135044	0.074839
H	-0.085935	-2.022545	0.392128
H	-0.457685	-0.523894	-0.219838
H	0.916846	2.450344	-0.031589
H	-0.436985	2.453397	-1.946246
O	-1.655311	0.179707	-0.621830
H	-1.812478	0.821845	0.114037
O	-0.883128	-3.215844	0.781041
H	-1.768514	-2.964072	0.415134
H	-1.395706	0.736338	-1.403803
H	-0.591751	-3.963199	0.246951
O	0.252021	3.138819	-0.148628
H	0.701795	3.959111	0.078435
O	-0.727189	1.767690	-2.566092
H	0.095183	1.269494	-2.754349
O	-1.789607	2.012068	1.363008
H	-1.335845	1.549038	2.075009
H	-1.085193	2.536431	0.934064
O	1.628169	0.331901	-2.840464
H	1.921054	0.449734	-1.930013
H	1.328347	-0.582681	-2.867629
O	-3.143979	-2.238125	-0.297653
H	-3.761060	-2.063081	0.420143
H	-2.761459	-1.367408	-0.505053

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F2	1.384619
B1	F3	1.389528
B1	O5	1.495367
B1	F4	1.405393
O5	H6	1.035716
O5	H7	1.049841
H8	O16	0.964203
H9	O18	0.968825
O10	H14	0.994341
O10	H11	0.989213
O12	H15	0.963687
O12	H13	0.990548
O16	H17	0.962670
O18	H19	0.979763
O20	H22	0.977317
O20	H21	0.962934
O23	H24	0.963632
O23	H25	0.962856
O26	H28	0.973388
O26	H27	0.962632

Solvation input


CPCM Dielectric	-0.08028261Eh
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	-934.31042373	Eh
Nuclear Repulsion	932.68642620	Eh
Electronic Energy	-1866.99684993	Eh
One Electron Energy	-3152.40918924	Eh
Two Electron Energy	1285.41233931	Eh
Potential Energy	-1862.81529228	Eh
Kinetic Energy	928.50486855	Eh
Virial Ratio	2.00625258

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.23041	15.25717	-0.97323
y	4.63669	-4.19194	0.44475
z	-10.92742	10.68289	-0.24453
μ [Debye]			2.78994

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31042373	Eh
Dispersion correction	-0.01161373	Eh
Final Single Point Energy	-934.22740532	Eh
CPCM Dielectric	-0.08028261	Eh
Nuclear Repulsion	932.6864262	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