/8H2O/8h2O-BF3/water CONF49

Title:	/8H2O/8h2O-BF3/water CONF49_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495933
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF49_orca
B	0.931276	-1.727190	0.215634
F	0.292465	-1.071433	-0.845891
F	0.208259	-2.857973	0.568458
F	2.231425	-2.057941	-0.138983
O	0.997950	-0.829991	1.420525
H	0.053638	-0.509587	1.738268
H	1.548545	0.043671	1.278739
H	-0.563060	2.316496	0.006151
H	-1.761890	1.660071	-1.611915
O	2.167408	1.368240	1.079519
H	1.359241	1.922766	1.054782
O	-1.234046	0.084059	2.080461
H	-1.867262	-0.318830	1.450629
H	2.499943	1.348576	0.153558
H	-1.083842	0.996941	1.748931
O	-0.377633	2.443068	0.971932
H	-0.667981	3.334885	1.188454
O	-0.813034	1.926307	-1.610816
H	-0.331252	1.093783	-1.684869
O	-2.896024	-1.056950	0.179453
H	-3.639305	-1.561275	0.529649
H	-2.358594	-1.700831	-0.296468
O	3.031670	1.155529	-1.506440
H	2.206356	1.057949	-1.994886
H	3.407961	0.268544	-1.511471
O	-3.411789	1.132900	-1.476385
H	-3.297690	0.338790	-0.921136
H	-3.826545	1.775733	-0.891444

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	F3	1.387771
B1	F4	1.387637
B1	F2	1.401760
B1	O5	1.503720
O5	H7	1.042374
O5	H6	1.046587
H8	O16	0.991532
H9	O18	0.985500
O10	H14	0.984058
O10	H11	0.980431
O12	H15	0.982765
O12	H13	0.979781
O16	H17	0.962560
O18	H19	0.964725
O20	H21	0.964079
O20	H22	0.964321
O23	H25	0.963516
O23	H24	0.963973
O26	H28	0.963023
O26	H27	0.975669

Solvation input


CPCM Dielectric	-0.08732061Eh
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	-934.31100716	Eh
Nuclear Repulsion	938.30142214	Eh
Electronic Energy	-1872.61242930	Eh
One Electron Energy	-3164.32831707	Eh
Two Electron Energy	1291.71588777	Eh
Potential Energy	-1862.81491730	Eh
Kinetic Energy	928.50391014	Eh
Virial Ratio	2.00625425

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.79242	8.30111	-3.49131
y	19.39873	-17.66546	1.73327
z	-0.24209	-0.24164	-0.48372
μ [Debye]			9.98363

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31100716	Eh
Dispersion correction	-0.01166434	Eh
Final Single Point Energy	-934.22918619	Eh
CPCM Dielectric	-0.08732061	Eh
Nuclear Repulsion	938.30142214	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF49_orca
B	0.924276	-1.722874	0.203490
F	0.284168	-1.065486	-0.855034
F	0.203133	-2.855237	0.555334
F	2.221956	-2.050576	-0.157856
O	0.993529	-0.831483	1.412405
H	0.052164	-0.509543	1.735988
H	1.545221	0.042560	1.274251
H	-0.559691	2.317802	0.004280
H	-1.756505	1.651562	-1.613106
O	2.166590	1.367975	1.084896
H	1.359456	1.923590	1.057436
O	-1.233442	0.090074	2.084182
H	-1.871658	-0.312298	1.458673
H	2.502525	1.350208	0.159894
H	-1.082638	1.001835	1.750077
O	-0.377991	2.445895	0.970074
H	-0.668349	3.338226	1.183440
O	-0.809628	1.923278	-1.610908
H	-0.323813	1.094179	-1.678592
O	-2.896198	-1.057796	0.187786
H	-3.635927	-1.569279	0.534086
H	-2.348874	-1.696665	-0.282866
O	3.030689	1.152926	-1.501250
H	2.203525	1.057646	-1.985831
H	3.402874	0.264365	-1.502602
O	-3.405432	1.122828	-1.478298
H	-3.294721	0.332399	-0.917280
H	-3.819052	1.770081	-0.898277

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	F3	1.387836
B1	F4	1.386338
B1	F2	1.400846
B1	O5	1.503612
O5	H7	1.042786
O5	H6	1.046193
H8	O16	0.991050
H9	O18	0.985094
O10	H14	0.984275
O10	H11	0.980269
O12	H15	0.982688
O12	H13	0.980043
O16	H17	0.962334
O18	H19	0.963329
O20	H21	0.963710
O20	H22	0.963966
O23	H25	0.963361
O23	H24	0.963378
O26	H28	0.962519
O26	H27	0.975590

Solvation input


CPCM Dielectric	-0.08698813Eh
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	-934.31116669	Eh
Nuclear Repulsion	938.97006874	Eh
Electronic Energy	-1873.28123542	Eh
One Electron Energy	-3165.62099197	Eh
Two Electron Energy	1292.33975654	Eh
Potential Energy	-1862.82863874	Eh
Kinetic Energy	928.51747205	Eh
Virial Ratio	2.00623973

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.71790	8.25371	-3.46419
y	19.35978	-17.63063	1.72915
z	-0.11639	-0.33451	-0.45089
μ [Debye]			9.90776

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31116669	Eh
Dispersion correction	-0.01168475	Eh
Final Single Point Energy	-934.22921112	Eh
CPCM Dielectric	-0.08698813	Eh
Nuclear Repulsion	938.97006874	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF49_orca
B	0.884916	-1.698676	0.137047
F	0.234775	-1.029527	-0.904279
F	0.171068	-2.838693	0.481842
F	2.173714	-2.011232	-0.252453
O	0.965024	-0.835189	1.366018
H	0.037278	-0.506214	1.713622
H	1.525705	0.038636	1.254132
H	-0.557848	2.320637	-0.000582
H	-1.725310	1.625894	-1.614917
O	2.163882	1.363999	1.111523
H	1.362476	1.926916	1.085297
O	-1.230917	0.124240	2.108256
H	-1.884931	-0.276522	1.497656
H	2.501186	1.356747	0.186719
H	-1.074586	1.031042	1.763248
O	-0.373966	2.463026	0.961638
H	-0.666675	3.357336	1.161547
O	-0.780985	1.903895	-1.612008
H	-0.290651	1.079235	-1.659343
O	-2.889290	-1.061542	0.234552
H	-3.617445	-1.595774	0.570326
H	-2.308519	-1.685397	-0.216058
O	3.023483	1.140911	-1.470040
H	2.190616	1.051487	-1.943306
H	3.384178	0.247951	-1.457545
O	-3.366569	1.070832	-1.490361
H	-3.262831	0.287098	-0.918007
H	-3.781618	1.724498	-0.920410

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	F3	1.388561
B1	F4	1.382173
B1	F2	1.398143
B1	O5	1.504127
O5	H7	1.044247
O5	H6	1.043918
H8	O16	0.989927
H9	O18	0.984400
O10	H14	0.984423
O10	H11	0.979701
O12	H15	0.982731
O12	H13	0.980396
O16	H17	0.961994
O18	H19	0.960589
O20	H21	0.963513
O20	H22	0.964126
O23	H25	0.963138
O23	H24	0.962104
O26	H28	0.961452
O26	H27	0.976007

Solvation input


CPCM Dielectric	-0.08549098Eh
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	-934.31194766	Eh
Nuclear Repulsion	942.64885746	Eh
Electronic Energy	-1876.96080512	Eh
One Electron Energy	-3172.79215011	Eh
Two Electron Energy	1295.83134499	Eh
Potential Energy	-1862.85450542	Eh
Kinetic Energy	928.54255776	Eh
Virial Ratio	2.00621338

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.33481	7.96878	-3.36603
y	19.11953	-17.44119	1.67833
z	0.54491	-0.84304	-0.29814
μ [Debye]			9.59031

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31194766	Eh
Dispersion correction	-0.01179889	Eh
Final Single Point Energy	-934.22912705	Eh
CPCM Dielectric	-0.08549098	Eh
Nuclear Repulsion	942.64885746	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF49_orca
B	0.864707	-1.686906	0.105717
F	0.206520	-1.005568	-0.923633
F	0.151908	-2.830952	0.440437
F	2.152321	-1.993277	-0.294007
O	0.951171	-0.836514	1.344232
H	0.029815	-0.504528	1.702584
H	1.518241	0.034745	1.246975
H	-0.539768	2.327032	-0.005092
H	-1.709484	1.599782	-1.620846
O	2.159787	1.359612	1.123598
H	1.361488	1.926927	1.090679
O	-1.230667	0.137234	2.117842
H	-1.893391	-0.261998	1.516120
H	2.507471	1.354668	0.202258
H	-1.073313	1.042267	1.768490
O	-0.375298	2.471545	0.961174
H	-0.667305	3.368250	1.152503
O	-0.769663	1.894142	-1.613676
H	-0.264679	1.075066	-1.645339
O	-2.889136	-1.065290	0.256637
H	-3.612199	-1.608201	0.590021
H	-2.289346	-1.686038	-0.174764
O	3.022484	1.141652	-1.457466
H	2.184452	1.053729	-1.923205
H	3.377377	0.246426	-1.441419
O	-3.349458	1.044048	-1.496625
H	-3.250943	0.269400	-0.910279
H	-3.766947	1.708027	-0.938950

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	F3	1.388870
B1	F4	1.382603
B1	F2	1.398926
B1	O5	1.504846
O5	H7	1.044088
O5	H6	1.042846
H8	O16	0.990759
H9	O18	0.984867
O10	H14	0.984772
O10	H11	0.979904
O12	H15	0.982798
O12	H13	0.980132
O16	H17	0.962265
O18	H19	0.962755
O20	H21	0.963700
O20	H22	0.964978
O23	H25	0.963139
O23	H24	0.962778
O26	H28	0.962375
O26	H27	0.976517

Solvation input


CPCM Dielectric	-0.08464923Eh
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	-934.31234908	Eh
Nuclear Repulsion	944.13151992	Eh
Electronic Energy	-1878.44386901	Eh
One Electron Energy	-3175.68291118	Eh
Two Electron Energy	1297.23904217	Eh
Potential Energy	-1862.83367071	Eh
Kinetic Energy	928.52132163	Eh
Virial Ratio	2.00623683

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.10864	7.82779	-3.28085
y	18.99291	-17.34100	1.65192
z	0.86056	-1.07699	-0.21643
μ [Debye]			9.35286

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31234908	Eh
Dispersion correction	-0.01184931	Eh
Final Single Point Energy	-934.22906709	Eh
CPCM Dielectric	-0.08464923	Eh
Nuclear Repulsion	944.13151992	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF49_orca
B	0.860173	-1.683229	0.099651
F	0.197828	-0.997913	-0.925900
F	0.147778	-2.828980	0.428401
F	2.149748	-1.987358	-0.300312
O	0.948070	-0.835569	1.339652
H	0.027718	-0.503902	1.699199
H	1.517443	0.033427	1.244651
H	-0.545439	2.325219	-0.002700
H	-1.701839	1.594070	-1.622199
O	2.159132	1.356044	1.123856
H	1.361628	1.924629	1.092802
O	-1.230753	0.138281	2.118338
H	-1.896368	-0.260265	1.520102
H	2.508144	1.353304	0.203129
H	-1.074265	1.043232	1.768500
O	-0.373070	2.473849	0.961740
H	-0.664538	3.370947	1.152309
O	-0.762779	1.892041	-1.614531
H	-0.254628	1.073694	-1.640162
O	-2.892411	-1.067627	0.263444
H	-3.616796	-1.606706	0.599074
H	-2.292943	-1.692370	-0.159899
O	3.026367	1.145648	-1.456778
H	2.185824	1.060624	-1.919627
H	3.376089	0.248234	-1.442008
O	-3.342074	1.035992	-1.499704
H	-3.247609	0.265585	-0.907172
H	-3.764285	1.704259	-0.949933

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	F3	1.388643
B1	F4	1.384005
B1	F2	1.400041
B1	O5	1.504612
O5	H7	1.043247
O5	H6	1.042269
H8	O16	0.990932
H9	O18	0.985231
O10	H14	0.984660
O10	H11	0.979932
O12	H15	0.982757
O12	H13	0.979678
O16	H17	0.962317
O18	H19	0.963621
O20	H21	0.963321
O20	H22	0.963787
O23	H25	0.963263
O23	H24	0.963312
O26	H27	0.976496
O26	H28	0.962856

Solvation input


CPCM Dielectric	-0.08458332Eh
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	-934.31244858	Eh
Nuclear Repulsion	944.43691667	Eh
Electronic Energy	-1878.74936525	Eh
One Electron Energy	-3176.28258436	Eh
Two Electron Energy	1297.53321911	Eh
Potential Energy	-1862.82742029	Eh
Kinetic Energy	928.51497172	Eh
Virial Ratio	2.00624382

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.07780	7.78592	-3.29188
y	18.95387	-17.30698	1.64688
z	0.93223	-1.11677	-0.18453
μ [Debye]			9.36774

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31244858	Eh
Dispersion correction	-0.01185911	Eh
Final Single Point Energy	-934.22908003	Eh
CPCM Dielectric	-0.08458332	Eh
Nuclear Repulsion	944.43691667	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF49_orca
B	0.860173	-1.683229	0.099651
F	0.197828	-0.997913	-0.925900
F	0.147778	-2.828980	0.428401
F	2.149748	-1.987358	-0.300312
O	0.948070	-0.835569	1.339652
H	0.027718	-0.503902	1.699199
H	1.517443	0.033427	1.244651
H	-0.545439	2.325219	-0.002700
H	-1.701839	1.594070	-1.622199
O	2.159132	1.356044	1.123856
H	1.361628	1.924629	1.092802
O	-1.230753	0.138281	2.118338
H	-1.896368	-0.260265	1.520102
H	2.508144	1.353304	0.203129
H	-1.074265	1.043232	1.768500
O	-0.373070	2.473849	0.961740
H	-0.664538	3.370947	1.152309
O	-0.762779	1.892041	-1.614531
H	-0.254628	1.073694	-1.640162
O	-2.892411	-1.067627	0.263444
H	-3.616796	-1.606706	0.599074
H	-2.292943	-1.692370	-0.159899
O	3.026367	1.145648	-1.456778
H	2.185824	1.060624	-1.919627
H	3.376089	0.248234	-1.442008
O	-3.342074	1.035992	-1.499704
H	-3.247609	0.265585	-0.907172
H	-3.764285	1.704259	-0.949933

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	F3	1.388643
B1	F4	1.384005
B1	F2	1.400041
B1	O5	1.504612
O5	H7	1.043247
O5	H6	1.042269
H8	O16	0.990932
H9	O18	0.985231
O10	H14	0.984660
O10	H11	0.979932
O12	H15	0.982757
O12	H13	0.979678
O16	H17	0.962317
O18	H19	0.963621
O20	H21	0.963321
O20	H22	0.963787
O23	H25	0.963263
O23	H24	0.963312
O26	H27	0.976496
O26	H28	0.962856

Solvation input


CPCM Dielectric	-0.08458509Eh
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	-934.31246446	Eh
Nuclear Repulsion	944.43691667	Eh
Electronic Energy	-1878.74938113	Eh
One Electron Energy	-3176.28369935	Eh
Two Electron Energy	1297.53431823	Eh
Potential Energy	-1862.82852637	Eh
Kinetic Energy	928.51606191	Eh
Virial Ratio	2.00624265

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.07780	7.78589	-3.29191
y	18.95387	-17.30708	1.64679
z	0.93223	-1.11660	-0.18436
μ [Debye]			9.36767

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31246446	Eh
Dispersion correction	-0.01185911	Eh
Final Single Point Energy	-934.22909591	Eh
CPCM Dielectric	-0.08458509	Eh
Nuclear Repulsion	944.43691667	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