/8H2O/8h2O-BF3/water CONF231

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF231_orca
B	0.677387	-1.277292	-0.010316
F	1.575641	-2.323223	0.134770
F	-0.602539	-1.755640	-0.258410
F	0.677232	-0.492054	1.152310
O	1.101386	-0.465862	-1.196169
H	2.062056	-0.071305	-1.159552
H	0.452345	0.275987	-1.529151
H	-2.554945	2.370648	-0.161468
H	-1.110613	0.303748	1.984468
O	-0.384887	1.343778	-2.073334
H	-0.166266	2.152521	-1.592754
O	3.426186	0.478880	-1.094787
H	3.347859	1.437906	-1.032526
H	-1.339741	1.183408	-1.870669
H	3.759595	0.188755	-0.210048
O	-2.221835	2.892515	0.594494
H	-2.988413	3.387833	0.905557
O	-1.983729	0.656307	2.190667
H	-2.032893	1.496855	1.686041
O	-2.950156	1.082762	-1.386890
H	-3.202964	0.338524	-0.783196
H	-3.665964	1.186049	-2.021901
O	4.164276	-0.405328	1.339399
H	4.048821	-1.357742	1.250327
H	3.413564	-0.130041	1.876872
O	-3.479132	-0.801466	0.431247
H	-2.981528	-0.328649	1.138364
H	-2.892410	-1.520734	0.175872

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	1.402960
B1	O5	1.498146
B1	F2	1.386320
B1	F3	1.388733
O5	H7	1.040419
O5	H6	1.039184
H8	O16	0.977132
H9	O18	0.963923
O10	H11	0.965825
O10	H14	0.989211
O12	H15	0.988988
O12	H13	0.964232
O16	H17	0.964231
O18	H19	0.981624
O20	H22	0.962439
O20	H21	0.991085
O23	H25	0.963446
O23	H24	0.963512
O26	H27	0.985485
O26	H28	0.962707

Solvation input


CPCM Dielectric	-0.08145020Eh
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	-934.30680247	Eh
Nuclear Repulsion	913.00251290	Eh
Electronic Energy	-1847.30931537	Eh
One Electron Energy	-3114.16300574	Eh
Two Electron Energy	1266.85369038	Eh
Potential Energy	-1862.82229847	Eh
Kinetic Energy	928.51549601	Eh
Virial Ratio	2.00623717

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.32100	7.05877	-0.26223
y	16.22954	-13.22828	3.00127
z	-2.16633	1.37975	-0.78658
μ [Debye]			7.91437

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.30680247	Eh
Dispersion correction	-0.01081536	Eh
Final Single Point Energy	-934.22622119	Eh
CPCM Dielectric	-0.0814502	Eh
Nuclear Repulsion	913.0025129	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF231_orca
B	0.675462	-1.276529	-0.010788
F	1.571565	-2.323866	0.137045
F	-0.605348	-1.753044	-0.259479
F	0.675570	-0.489046	1.149705
O	1.101419	-0.467702	-1.197728
H	2.061959	-0.073314	-1.160225
H	0.453000	0.274719	-1.530725
H	-2.551749	2.373612	-0.161011
H	-1.112130	0.304841	1.985988
O	-0.384551	1.341955	-2.075427
H	-0.164180	2.149709	-1.596651
O	3.425879	0.479058	-1.093682
H	3.346473	1.437937	-1.031406
H	-1.338751	1.183455	-1.870891
H	3.759902	0.189650	-0.209090
O	-2.223049	2.894685	0.596857
H	-2.992511	3.380889	0.909171
O	-1.985607	0.656494	2.191034
H	-2.033926	1.497268	1.687207
O	-2.949115	1.084029	-1.385539
H	-3.200835	0.337018	-0.785050
H	-3.664142	1.186763	-2.021362
O	4.168801	-0.404794	1.338492
H	4.052395	-1.357176	1.250544
H	3.419450	-0.129021	1.877658
O	-3.480980	-0.801434	0.431494
H	-2.982725	-0.329530	1.138505
H	-2.893886	-1.519562	0.174556

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	1.402453
B1	O5	1.498155
B1	F2	1.386279
B1	F3	1.389024
O5	H7	1.040444
O5	H6	1.039031
H8	O16	0.976691
H9	O18	0.963673
O10	H11	0.964498
O10	H14	0.988663
O12	H15	0.988854
O12	H13	0.964175
O16	H17	0.962292
O18	H19	0.981365
O20	H22	0.962335
O20	H21	0.990947
O23	H25	0.963472
O23	H24	0.963492
O26	H27	0.985300
O26	H28	0.962499

Solvation input


CPCM Dielectric	-0.08152100Eh
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	-934.30677694	Eh
Nuclear Repulsion	912.93608559	Eh
Electronic Energy	-1847.24286253	Eh
One Electron Energy	-3114.01946745	Eh
Two Electron Energy	1266.77660492	Eh
Potential Energy	-1862.83487261	Eh
Kinetic Energy	928.52809566	Eh
Virial Ratio	2.00622349

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.29350	7.04354	-0.24997
y	16.21241	-13.22138	2.99103
z	-2.16283	1.37635	-0.78647
μ [Debye]			7.88666

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.30677694	Eh
Dispersion correction	-0.01081247	Eh
Final Single Point Energy	-934.22623407	Eh
CPCM Dielectric	-0.081521	Eh
Nuclear Repulsion	912.93608559	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF231_orca
B	0.675462	-1.276529	-0.010788
F	1.571565	-2.323866	0.137045
F	-0.605348	-1.753044	-0.259479
F	0.675570	-0.489046	1.149705
O	1.101419	-0.467702	-1.197728
H	2.061959	-0.073314	-1.160225
H	0.453000	0.274719	-1.530725
H	-2.551749	2.373612	-0.161011
H	-1.112130	0.304841	1.985988
O	-0.384551	1.341955	-2.075427
H	-0.164180	2.149709	-1.596651
O	3.425879	0.479058	-1.093682
H	3.346473	1.437937	-1.031406
H	-1.338751	1.183455	-1.870891
H	3.759902	0.189650	-0.209090
O	-2.223049	2.894685	0.596857
H	-2.992511	3.380889	0.909171
O	-1.985607	0.656494	2.191034
H	-2.033926	1.497268	1.687207
O	-2.949115	1.084029	-1.385539
H	-3.200835	0.337018	-0.785050
H	-3.664142	1.186763	-2.021362
O	4.168801	-0.404794	1.338492
H	4.052395	-1.357176	1.250544
H	3.419450	-0.129021	1.877658
O	-3.480980	-0.801434	0.431494
H	-2.982725	-0.329530	1.138505
H	-2.893886	-1.519562	0.174556

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	1.402453
B1	O5	1.498155
B1	F2	1.386279
B1	F3	1.389024
O5	H7	1.040444
O5	H6	1.039031
H8	O16	0.976691
H9	O18	0.963673
O10	H11	0.964498
O10	H14	0.988663
O12	H15	0.988854
O12	H13	0.964175
O16	H17	0.962292
O18	H19	0.981365
O20	H22	0.962335
O20	H21	0.990947
O23	H25	0.963472
O23	H24	0.963492
O26	H27	0.985300
O26	H28	0.962499

Solvation input


CPCM Dielectric	-0.08152207Eh
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	-934.30674098	Eh
Nuclear Repulsion	912.93608559	Eh
Electronic Energy	-1847.24282656	Eh
One Electron Energy	-3114.01743269	Eh
Two Electron Energy	1266.77460613	Eh
Potential Energy	-1862.83246336	Eh
Kinetic Energy	928.52572239	Eh
Virial Ratio	2.00622602

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.29350	7.04348	-0.25002
y	16.21241	-13.22104	2.99137
z	-2.16283	1.37641	-0.78642
μ [Debye]			7.88746

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.30674098	Eh
Dispersion correction	-0.01081247	Eh
Final Single Point Energy	-934.2261981	Eh
CPCM Dielectric	-0.08152207	Eh
Nuclear Repulsion	912.93608559	Eh

Report data

This HTML file

Title:	/8H2O/8h2O-BF3/water CONF231_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495883
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 )

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