/8H2O/8h2O-BF3/water CONF32

Title:	/8H2O/8h2O-BF3/water CONF32_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495901
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 CONF32_orca
B	0.617080	-1.704252	0.072098
F	0.345555	-0.919656	-1.050141
F	-0.461218	-2.553024	0.322062
F	1.777553	-2.429832	-0.134610
O	0.803211	-0.860714	1.297701
H	1.447117	-0.046611	1.197612
H	-0.081969	-0.445611	1.679817
H	-0.367859	3.426623	1.504883
H	-1.711456	1.936075	-1.605759
O	-1.241333	0.288185	2.153140
H	-1.024406	1.182799	1.802607
O	2.159868	1.237030	1.087909
H	1.397341	1.851884	1.030023
H	-1.979457	-0.046858	1.605688
H	2.569866	1.216471	0.194932
O	-0.256909	2.582643	1.055582
H	-0.650017	2.696172	0.152749
O	-1.333126	2.812889	-1.373014
H	-0.604321	2.936627	-1.988103
O	-2.350871	0.358599	-2.036919
H	-2.691526	-0.036948	-1.216041
H	-1.532274	-0.117988	-2.207840
O	3.229363	0.927137	-1.391594
H	3.739691	0.119975	-1.260889
H	2.433072	0.627651	-1.843272
O	-3.032046	-0.893087	0.399736
H	-3.892771	-1.236956	0.676801
H	-2.475020	-1.675414	0.277809

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	F4	1.384158
B1	F2	1.395972
B1	O5	1.499435
B1	F3	1.394856
O5	H6	1.042783
O5	H7	1.049698
H8	O16	0.962540
H9	O18	0.982907
O10	H11	0.985020
O10	H14	0.978154
O12	H13	0.981246
O12	H15	0.982817
O16	H17	0.991227
O18	H19	0.961666
O20	H22	0.962523
O20	H21	0.972802
O23	H24	0.963861
O23	H25	0.963216
O26	H27	0.967398
O26	H28	0.968080

Solvation input


CPCM Dielectric	-0.07750910Eh
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	-934.31214196	Eh
Nuclear Repulsion	938.31561235	Eh
Electronic Energy	-1872.62775431	Eh
One Electron Energy	-3164.46365117	Eh
Two Electron Energy	1291.83589686	Eh
Potential Energy	-1862.82429440	Eh
Kinetic Energy	928.51215243	Eh
Virial Ratio	2.00624654

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.14829	5.69228	-1.45601
y	19.28631	-17.63391	1.65240
z	0.57354	-1.21718	-0.64365
μ [Debye]			5.83214

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31214196	Eh
Dispersion correction	-0.01137451	Eh
Final Single Point Energy	-934.22786152	Eh
CPCM Dielectric	-0.0775091	Eh
Nuclear Repulsion	938.31561235	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF32_orca
B	0.615318	-1.699262	0.071829
F	0.347613	-0.903137	-1.044356
F	-0.466752	-2.546366	0.313940
F	1.773281	-2.427784	-0.140900
O	0.802171	-0.861012	1.300909
H	1.445536	-0.045460	1.201660
H	-0.081991	-0.445823	1.684282
H	-0.373246	3.422350	1.502877
H	-1.712891	1.934588	-1.605818
O	-1.242334	0.290494	2.155974
H	-1.026174	1.184570	1.804734
O	2.160487	1.235225	1.090850
H	1.399484	1.851055	1.030961
H	-1.979210	-0.044822	1.605925
H	2.568357	1.212769	0.195932
O	-0.256865	2.579363	1.053116
H	-0.650085	2.692193	0.150263
O	-1.330704	2.810024	-1.372813
H	-0.599179	2.928483	-1.986289
O	-2.350189	0.360131	-2.035399
H	-2.691099	-0.038831	-1.215547
H	-1.532857	-0.119184	-2.204076
O	3.227541	0.927251	-1.393713
H	3.738035	0.120971	-1.261384
H	2.436899	0.626620	-1.854309
O	-3.025585	-0.896794	0.397475
H	-3.887720	-1.231725	0.668916
H	-2.474699	-1.682094	0.287934

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	F4	1.384513
B1	F2	1.396907
B1	O5	1.499405
B1	F3	1.395378
O5	H6	1.043501
O5	H7	1.049333
H8	O16	0.962526
H9	O18	0.983233
O10	H11	0.984615
O10	H14	0.978763
O12	H13	0.980795
O12	H15	0.983738
O16	H17	0.991209
O18	H19	0.962036
O20	H22	0.962407
O20	H21	0.973421
O23	H24	0.963433
O23	H25	0.963142
O26	H27	0.963917
O26	H28	0.965490

Solvation input


CPCM Dielectric	-0.07716205Eh
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	-934.31240257	Eh
Nuclear Repulsion	938.93171442	Eh
Electronic Energy	-1873.24411699	Eh
One Electron Energy	-3165.70294050	Eh
Two Electron Energy	1292.45882351	Eh
Potential Energy	-1862.83010951	Eh
Kinetic Energy	928.51770694	Eh
Virial Ratio	2.00624080

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.13339	5.67701	-1.45638
y	19.21725	-17.58637	1.63088
z	0.59200	-1.22991	-0.63792
μ [Debye]			5.78936

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31240257	Eh
Dispersion correction	-0.01138842	Eh
Final Single Point Energy	-934.22800645	Eh
CPCM Dielectric	-0.07716205	Eh
Nuclear Repulsion	938.93171442	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF32_orca
B	0.612738	-1.690704	0.069817
F	0.351157	-0.884312	-1.041927
F	-0.473711	-2.535409	0.303028
F	1.767208	-2.423696	-0.147611
O	0.800490	-0.861073	1.304554
H	1.443899	-0.044075	1.206647
H	-0.082749	-0.445832	1.688536
H	-0.381622	3.417590	1.499783
H	-1.712835	1.929401	-1.604441
O	-1.243627	0.293155	2.162058
H	-1.026462	1.185145	1.806375
O	2.161173	1.231828	1.093357
H	1.401790	1.849447	1.034284
H	-1.978936	-0.043126	1.610031
H	2.563643	1.208422	0.195412
O	-0.257790	2.575541	1.050236
H	-0.650991	2.686360	0.146630
O	-1.327126	2.804542	-1.373642
H	-0.591129	2.914668	-1.983773
O	-2.350647	0.360534	-2.032787
H	-2.688286	-0.040853	-1.211945
H	-1.532777	-0.118999	-2.199061
O	3.226434	0.927815	-1.395538
H	3.736501	0.121600	-1.262343
H	2.441961	0.627476	-1.867001
O	-3.017707	-0.898946	0.395954
H	-3.884474	-1.224036	0.659198
H	-2.472980	-1.688699	0.297147

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	F4	1.384685
B1	F2	1.398094
B1	O5	1.499371
B1	F3	1.395810
O5	H6	1.044532
O5	H7	1.048799
H8	O16	0.962535
H9	O18	0.983825
O10	H11	0.984539
O10	H14	0.979029
O12	H13	0.980615
O12	H15	0.984294
O16	H17	0.991661
O18	H19	0.962330
O20	H22	0.962554
O20	H21	0.974111
O23	H24	0.963271
O23	H25	0.963265
O26	H27	0.962427
O26	H28	0.964469

Solvation input


CPCM Dielectric	-0.07696774Eh
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	-934.31262654	Eh
Nuclear Repulsion	939.73967959	Eh
Electronic Energy	-1874.05230614	Eh
One Electron Energy	-3167.31887046	Eh
Two Electron Energy	1293.26656432	Eh
Potential Energy	-1862.83208338	Eh
Kinetic Energy	928.51945683	Eh
Virial Ratio	2.00623915

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.11224	5.65930	-1.45294
y	19.12133	-17.51484	1.60649
z	0.62619	-1.25824	-0.63205
μ [Debye]			5.73531

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31262654	Eh
Dispersion correction	-0.01140944	Eh
Final Single Point Energy	-934.22803153	Eh
CPCM Dielectric	-0.07696774	Eh
Nuclear Repulsion	939.73967959	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF32_orca
B	0.611350	-1.683876	0.066655
F	0.354403	-0.871860	-1.042613
F	-0.478004	-2.526719	0.293897
F	1.764048	-2.419030	-0.152681
O	0.799688	-0.860857	1.305522
H	1.443258	-0.042676	1.208433
H	-0.082538	-0.446603	1.691476
H	-0.389194	3.414014	1.497622
H	-1.713133	1.924433	-1.604238
O	-1.244371	0.294341	2.167284
H	-1.026166	1.185552	1.809556
O	2.160710	1.229366	1.094881
H	1.402277	1.848024	1.034298
H	-1.979079	-0.041567	1.614420
H	2.562514	1.205141	0.196564
O	-0.259836	2.572320	1.048963
H	-0.652260	2.680943	0.144160
O	-1.323188	2.798590	-1.374745
H	-0.583203	2.901052	-1.981538
O	-2.350885	0.359333	-2.029097
H	-2.684963	-0.043211	-1.206799
H	-1.532035	-0.118950	-2.195210
O	3.225809	0.928840	-1.396067
H	3.735313	0.122138	-1.263212
H	2.445324	0.630040	-1.875081
O	-3.013707	-0.897848	0.395818
H	-3.885854	-1.215727	0.650895
H	-2.473130	-1.691464	0.303825

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	F4	1.384656
B1	F2	1.398523
B1	O5	1.499207
B1	F3	1.395964
O5	H6	1.045480
O5	H7	1.048279
H8	O16	0.962537
H9	O18	0.984314
O10	H11	0.984804
O10	H14	0.978922
O12	H13	0.980627
O12	H15	0.984381
O16	H17	0.992202
O18	H19	0.962431
O20	H22	0.962737
O20	H21	0.974589
O23	H24	0.963334
O23	H25	0.963272
O26	H28	0.964631
O26	H27	0.962679

Solvation input


CPCM Dielectric	-0.07685260Eh
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	-934.31279734	Eh
Nuclear Repulsion	940.39994694	Eh
Electronic Energy	-1874.71274427	Eh
One Electron Energy	-3168.64386265	Eh
Two Electron Energy	1293.93111837	Eh
Potential Energy	-1862.83003481	Eh
Kinetic Energy	928.51723747	Eh
Virial Ratio	2.00624174

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.10243	5.65287	-1.44955
y	19.04878	-17.45757	1.59121
z	0.66107	-1.29131	-0.63024
μ [Debye]			5.70087

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31279734	Eh
Dispersion correction	-0.01142642	Eh
Final Single Point Energy	-934.22803656	Eh
CPCM Dielectric	-0.0768526	Eh
Nuclear Repulsion	940.39994694	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF32_orca
B	0.611350	-1.683876	0.066655
F	0.354403	-0.871860	-1.042613
F	-0.478004	-2.526719	0.293897
F	1.764048	-2.419030	-0.152681
O	0.799688	-0.860857	1.305522
H	1.443258	-0.042676	1.208433
H	-0.082538	-0.446603	1.691476
H	-0.389194	3.414014	1.497622
H	-1.713133	1.924433	-1.604238
O	-1.244371	0.294341	2.167284
H	-1.026166	1.185552	1.809556
O	2.160710	1.229366	1.094881
H	1.402277	1.848024	1.034298
H	-1.979079	-0.041567	1.614420
H	2.562514	1.205141	0.196564
O	-0.259836	2.572320	1.048963
H	-0.652260	2.680943	0.144160
O	-1.323188	2.798590	-1.374745
H	-0.583203	2.901052	-1.981538
O	-2.350885	0.359333	-2.029097
H	-2.684963	-0.043211	-1.206799
H	-1.532035	-0.118950	-2.195210
O	3.225809	0.928840	-1.396067
H	3.735313	0.122138	-1.263212
H	2.445324	0.630040	-1.875081
O	-3.013707	-0.897848	0.395818
H	-3.885854	-1.215727	0.650895
H	-2.473130	-1.691464	0.303825

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	F4	1.384656
B1	F2	1.398523
B1	O5	1.499207
B1	F3	1.395964
O5	H6	1.045480
O5	H7	1.048279
H8	O16	0.962537
H9	O18	0.984314
O10	H11	0.984804
O10	H14	0.978922
O12	H13	0.980627
O12	H15	0.984381
O16	H17	0.992202
O18	H19	0.962431
O20	H22	0.962737
O20	H21	0.974589
O23	H24	0.963334
O23	H25	0.963272
O26	H28	0.964631
O26	H27	0.962679

Solvation input


CPCM Dielectric	-0.07685268Eh
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	-934.31280450	Eh
Nuclear Repulsion	940.39994694	Eh
Electronic Energy	-1874.71275143	Eh
One Electron Energy	-3168.64434890	Eh
Two Electron Energy	1293.93159747	Eh
Potential Energy	-1862.83075729	Eh
Kinetic Energy	928.51795280	Eh
Virial Ratio	2.00624097

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.10243	5.65295	-1.44947
y	19.04878	-17.45756	1.59122
z	0.66107	-1.29128	-0.63020
μ [Debye]			5.70072

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.3128045	Eh
Dispersion correction	-0.01142642	Eh
Final Single Point Energy	-934.22804372	Eh
CPCM Dielectric	-0.07685268	Eh
Nuclear Repulsion	940.39994694	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