/8H2O/8h2O-BF3/water CONF12

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF12_orca
B	-0.242206	-1.755326	-0.133950
F	-1.329340	-2.618739	-0.072469
F	0.950392	-2.471174	-0.188392
F	-0.358552	-0.939112	-1.264906
O	-0.227120	-0.939741	1.118409
H	0.657988	-0.440363	1.299978
H	-1.048759	-0.270575	1.262673
H	1.371197	2.289521	-0.533970
H	-3.303194	0.044157	-1.317730
O	-2.135455	0.573693	1.467818
H	-1.871428	1.511014	1.276657
O	1.937330	0.297802	1.541940
H	1.722227	1.207294	1.239552
H	-2.788096	0.329706	0.771631
H	2.544788	-0.033429	0.852513
O	1.219990	2.666319	0.368004
H	1.828666	3.408053	0.448197
O	-3.798060	-0.236791	-0.540478
H	-3.651593	-1.188214	-0.506975
O	3.404878	-0.452354	-0.744598
H	4.366442	-0.419806	-0.786300
H	3.170594	-1.350441	-1.002035
O	1.679162	1.405854	-1.967012
H	0.886895	0.866344	-2.061828
H	2.345825	0.778046	-1.631229
O	-1.397309	3.096673	0.969677
H	-1.390254	3.535967	1.825864
H	-0.449903	3.004033	0.731116

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	O5	1.494593
B1	F2	1.389648
B1	F4	1.399572
B1	F3	1.392010
O5	H6	1.032357
O5	H7	1.069433
H8	O16	0.989140
H9	O18	0.963299
O10	H11	0.992383
O10	H14	0.984960
O12	H15	0.976744
O12	H13	0.982285
O16	H17	0.962853
O18	H19	0.963214
O20	H21	0.963018
O20	H22	0.963184
O23	H25	0.975363
O23	H24	0.963197
O26	H28	0.981362
O26	H27	0.962333

Solvation input


CPCM Dielectric	-0.08104960Eh
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	-934.31261791	Eh
Nuclear Repulsion	931.77423250	Eh
Electronic Energy	-1866.08685040	Eh
One Electron Energy	-3152.27374254	Eh
Two Electron Energy	1286.18689214	Eh
Potential Energy	-1862.83350938	Eh
Kinetic Energy	928.52089147	Eh
Virial Ratio	2.00623758

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.06584	-2.10463	2.96122
y	20.41939	-17.85243	2.56696
z	2.92466	-3.68938	-0.76472
μ [Debye]			10.14903

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31261791	Eh
Dispersion correction	-0.01131223	Eh
Final Single Point Energy	-934.23060118	Eh
CPCM Dielectric	-0.0810496	Eh
Nuclear Repulsion	931.7742325	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF12_orca
B	-0.240415	-1.755799	-0.132590
F	-1.327857	-2.618751	-0.073237
F	0.953394	-2.469612	-0.184369
F	-0.354718	-0.941931	-1.265623
O	-0.227369	-0.939222	1.119158
H	0.657376	-0.439472	1.301690
H	-1.048899	-0.270466	1.263246
H	1.364731	2.287864	-0.533015
H	-3.299236	0.044069	-1.319790
O	-2.135638	0.573662	1.465373
H	-1.870151	1.511126	1.278937
O	1.937637	0.297970	1.542389
H	1.723016	1.207913	1.240322
H	-2.783997	0.332048	0.765217
H	2.542249	-0.035041	0.851536
O	1.220231	2.666668	0.369520
H	1.829292	3.408682	0.444138
O	-3.796921	-0.234827	-0.543617
H	-3.651883	-1.186540	-0.507320
O	3.403350	-0.453022	-0.745389
H	4.364754	-0.419838	-0.792001
H	3.167934	-1.351617	-0.999768
O	1.676719	1.405234	-1.966253
H	0.883803	0.865864	-2.056311
H	2.345200	0.778359	-1.632521
O	-1.397875	3.097263	0.972083
H	-1.388472	3.534596	1.829256
H	-0.451154	3.003217	0.731098

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	O5	1.494604
B1	F2	1.389510
B1	F4	1.399718
B1	F3	1.391902
O5	H6	1.032396
O5	H7	1.069069
H8	O16	0.989415
H9	O18	0.963285
O10	H11	0.992008
O10	H14	0.984360
O12	H15	0.976591
O12	H13	0.982498
O16	H17	0.962864
O18	H19	0.963385
O20	H21	0.963105
O20	H22	0.963121
O23	H25	0.975303
O23	H24	0.963196
O26	H28	0.981427
O26	H27	0.962338

Solvation input


CPCM Dielectric	-0.08100972Eh
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	-934.31264180	Eh
Nuclear Repulsion	931.88630242	Eh
Electronic Energy	-1866.19894422	Eh
One Electron Energy	-3152.47978862	Eh
Two Electron Energy	1286.28084440	Eh
Potential Energy	-1862.83539550	Eh
Kinetic Energy	928.52275370	Eh
Virial Ratio	2.00623559

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.04387	-2.08834	2.95553
y	20.42009	-17.85734	2.56275
z	2.91526	-3.68148	-0.76622
μ [Debye]			10.13216

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.3126418	Eh
Dispersion correction	-0.01131724	Eh
Final Single Point Energy	-934.23058739	Eh
CPCM Dielectric	-0.08100972	Eh
Nuclear Repulsion	931.88630242	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF12_orca
B	-0.238970	-1.756048	-0.132093
F	-1.326330	-2.618969	-0.072903
F	0.955255	-2.469106	-0.184096
F	-0.353538	-0.941810	-1.264923
O	-0.226491	-0.939719	1.119754
H	0.658169	-0.439835	1.302104
H	-1.047932	-0.270873	1.263569
H	1.368311	2.288378	-0.533461
H	-3.298901	0.046834	-1.320821
O	-2.133785	0.574387	1.465110
H	-1.868679	1.510948	1.274463
O	1.937463	0.298878	1.542563
H	1.721653	1.208412	1.239982
H	-2.784623	0.330034	0.768251
H	2.542931	-0.033766	0.852314
O	1.219032	2.666843	0.368352
H	1.828008	3.408582	0.446469
O	-3.794707	-0.233678	-0.544024
H	-3.649998	-1.185513	-0.510080
O	3.401572	-0.454226	-0.746040
H	4.363052	-0.421401	-0.791148
H	3.165913	-1.352280	-1.001986
O	1.674130	1.403733	-1.966094
H	0.881032	0.864625	-2.056087
H	2.342342	0.777018	-1.631632
O	-1.398183	3.097951	0.972096
H	-1.390581	3.534683	1.829615
H	-0.451039	3.004311	0.732899

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	O5	1.494547
B1	F2	1.389420
B1	F4	1.399790
B1	F3	1.391880
O5	H6	1.032356
O5	H7	1.069020
H8	O16	0.989336
H9	O18	0.963288
O10	H11	0.991854
O10	H14	0.984333
O12	H15	0.976569
O12	H13	0.982538
O16	H17	0.962876
O18	H19	0.963371
O20	H21	0.963097
O20	H22	0.963091
O23	H25	0.975266
O23	H24	0.963193
O26	H28	0.981359
O26	H27	0.962357

Solvation input


CPCM Dielectric	-0.08095017Eh
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	-934.31267888	Eh
Nuclear Repulsion	932.03582904	Eh
Electronic Energy	-1866.34850792	Eh
One Electron Energy	-3152.78574375	Eh
Two Electron Energy	1286.43723583	Eh
Potential Energy	-1862.83684746	Eh
Kinetic Energy	928.52416858	Eh
Virial Ratio	2.00623410

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.02956	-2.07814	2.95142
y	20.41871	-17.85893	2.55978
z	2.91312	-3.67699	-0.76387
μ [Debye]			10.11842

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31267888	Eh
Dispersion correction	-0.01131998	Eh
Final Single Point Energy	-934.23059282	Eh
CPCM Dielectric	-0.08095017	Eh
Nuclear Repulsion	932.03582904	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF12_orca
B	-0.238970	-1.756048	-0.132093
F	-1.326330	-2.618969	-0.072903
F	0.955255	-2.469106	-0.184096
F	-0.353538	-0.941810	-1.264923
O	-0.226491	-0.939719	1.119754
H	0.658169	-0.439835	1.302104
H	-1.047932	-0.270873	1.263569
H	1.368311	2.288378	-0.533461
H	-3.298901	0.046834	-1.320821
O	-2.133785	0.574387	1.465110
H	-1.868679	1.510948	1.274463
O	1.937463	0.298878	1.542563
H	1.721653	1.208412	1.239982
H	-2.784623	0.330034	0.768251
H	2.542931	-0.033766	0.852314
O	1.219032	2.666843	0.368352
H	1.828008	3.408582	0.446469
O	-3.794707	-0.233678	-0.544024
H	-3.649998	-1.185513	-0.510080
O	3.401572	-0.454226	-0.746040
H	4.363052	-0.421401	-0.791148
H	3.165913	-1.352280	-1.001986
O	1.674130	1.403733	-1.966094
H	0.881032	0.864625	-2.056087
H	2.342342	0.777018	-1.631632
O	-1.398183	3.097951	0.972096
H	-1.390581	3.534683	1.829615
H	-0.451039	3.004311	0.732899

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	O5	1.494547
B1	F2	1.389420
B1	F4	1.399790
B1	F3	1.391880
O5	H6	1.032356
O5	H7	1.069020
H8	O16	0.989336
H9	O18	0.963288
O10	H11	0.991854
O10	H14	0.984333
O12	H15	0.976569
O12	H13	0.982538
O16	H17	0.962876
O18	H19	0.963371
O20	H21	0.963097
O20	H22	0.963091
O23	H25	0.975266
O23	H24	0.963193
O26	H28	0.981359
O26	H27	0.962357

Solvation input


CPCM Dielectric	-0.08095098Eh
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	-934.31265974	Eh
Nuclear Repulsion	932.03582904	Eh
Electronic Energy	-1866.34848878	Eh
One Electron Energy	-3152.78536732	Eh
Two Electron Energy	1286.43687854	Eh
Potential Energy	-1862.83628992	Eh
Kinetic Energy	928.52363018	Eh
Virial Ratio	2.00623466

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.02956	-2.07839	2.95117
y	20.41871	-17.85889	2.55982
z	2.91312	-3.67710	-0.76398
μ [Debye]			10.11805

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31265974	Eh
Dispersion correction	-0.01131998	Eh
Final Single Point Energy	-934.23057367	Eh
CPCM Dielectric	-0.08095098	Eh
Nuclear Repulsion	932.03582904	Eh

Report data

This HTML file

Title:	/8H2O/8h2O-BF3/water CONF12_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495839
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 )

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