/9H2O/9Agua-BF3/water CONF59

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF59_orca
B	0.862997	-1.791067	-0.108140
F	2.139315	-2.302075	-0.289780
F	-0.101119	-2.772264	-0.321628
F	0.729335	-1.284686	1.187681
O	0.656004	-0.708501	-1.126698
H	-0.193271	-0.099974	-1.021649
H	1.467655	-0.089249	-1.288755
H	-2.456696	1.710929	1.930265
H	2.221169	3.639818	0.141881
H	-2.371616	-2.216170	-1.051946
O	2.578629	0.872755	-1.522721
H	2.317608	1.665417	-0.991247
O	-1.346898	0.766485	-0.933305
H	-1.106503	1.649989	-1.317403
H	3.362601	0.518377	-1.087421
H	-1.506503	0.937918	0.026036
O	1.626126	2.917805	-0.085566
H	1.358798	2.496311	0.772195
O	-1.750769	1.091169	1.719750
H	-2.117832	0.185245	1.883828
O	-3.060191	-1.569170	-0.861063
H	-2.637487	-0.719942	-1.068285
O	-0.530760	3.176745	-1.766753
H	0.242423	3.203578	-1.165742
H	-0.148558	3.068582	-2.643717
O	-2.712409	-1.399068	1.882791
H	-2.888322	-1.510296	0.923485
H	-1.926627	-1.931641	2.043320
O	0.904151	1.681317	2.165747
H	-0.054250	1.504752	2.073871
H	1.307516	0.813486	2.057608

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	1.392065
B1	F2	1.386762
B1	F4	1.397655
B1	O5	1.500752
O5	H7	1.033689
O5	H6	1.050052
H8	O19	0.962680
H9	O17	0.962866
H10	O21	0.963940
O11	H12	0.989399
O11	H15	0.964200
O13	H16	0.987521
O13	H14	0.992925
O17	H18	0.992409
O19	H20	0.991138
O21	H22	0.970983
O23	H25	0.962727
O23	H24	0.979666
O26	H28	0.962734
O26	H27	0.981624
O29	H30	0.978851
O29	H31	0.963083

Solvation input


CPCM Dielectric	-0.08064053Eh
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	-1010.60803328	Eh
Nuclear Repulsion	1088.63328163	Eh
Electronic Energy	-2099.24131491	Eh
One Electron Energy	-3569.15890310	Eh
Two Electron Energy	1469.91758820	Eh
Potential Energy	-2014.91294074	Eh
Kinetic Energy	1004.30490747	Eh
Virial Ratio	2.00627611

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.99878	9.18113	1.18236
y	22.19323	-18.48968	3.70355
z	-0.34809	0.29744	-0.05065
μ [Debye]			9.88260

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60803328	Eh
Dispersion correction	-0.01360064	Eh
Final Single Point Energy	-1010.51453272	Eh
CPCM Dielectric	-0.08064053	Eh
Nuclear Repulsion	1088.63328163	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF59_orca
B	0.862940	-1.791624	-0.107476
F	2.139378	-2.303492	-0.288655
F	-0.101709	-2.772630	-0.320208
F	0.729125	-1.283699	1.187607
O	0.656762	-0.709326	-1.126281
H	-0.193295	-0.101710	-1.023491
H	1.468270	-0.089658	-1.287277
H	-2.455729	1.710224	1.931060
H	2.219996	3.640620	0.139342
H	-2.375670	-2.216330	-1.054055
O	2.579574	0.871899	-1.521772
H	2.316974	1.667847	-0.996080
O	-1.345899	0.766792	-0.932612
H	-1.106492	1.650540	-1.316535
H	3.361438	0.519944	-1.081778
H	-1.505048	0.937518	0.026960
O	1.625376	2.917738	-0.086170
H	1.361460	2.496087	0.772551
O	-1.750160	1.090227	1.719998
H	-2.118200	0.184647	1.883328
O	-3.061143	-1.567606	-0.862610
H	-2.634436	-0.720295	-1.065401
O	-0.531915	3.177454	-1.766838
H	0.240846	3.203629	-1.165414
H	-0.149627	3.068627	-2.643577
O	-2.712425	-1.399251	1.882132
H	-2.888555	-1.507675	0.922592
H	-1.928195	-1.934428	2.041218
O	0.904433	1.682102	2.164898
H	-0.053440	1.503123	2.074095
H	1.309872	0.815282	2.057095

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	1.392184
B1	F2	1.387130
B1	F4	1.397546
B1	O5	1.500614
O5	H7	1.033660
O5	H6	1.049933
H8	O19	0.962689
H9	O17	0.962802
H10	O21	0.962999
O11	H12	0.989365
O11	H15	0.963731
O13	H16	0.987550
O13	H14	0.992836
O17	H18	0.992393
O19	H20	0.991063
O21	H22	0.970123
O23	H25	0.962631
O23	H24	0.979569
O26	H28	0.962673
O26	H27	0.981578
O29	H30	0.978672
O29	H31	0.963005

Solvation input


CPCM Dielectric	-0.08068957Eh
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	-1010.60802564	Eh
Nuclear Repulsion	1088.63976690	Eh
Electronic Energy	-2099.24779254	Eh
One Electron Energy	-3569.16870142	Eh
Two Electron Energy	1469.92090888	Eh
Potential Energy	-2014.91917256	Eh
Kinetic Energy	1004.31114692	Eh
Virial Ratio	2.00626985

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.99780	9.18013	1.18233
y	22.19593	-18.49341	3.70252
z	-0.35421	0.30487	-0.04934
μ [Debye]			9.88004

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60802564	Eh
Dispersion correction	-0.013601	Eh
Final Single Point Energy	-1010.51454622	Eh
CPCM Dielectric	-0.08068957	Eh
Nuclear Repulsion	1088.6397669	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF59_orca
B	0.862940	-1.791624	-0.107476
F	2.139378	-2.303492	-0.288655
F	-0.101709	-2.772630	-0.320208
F	0.729125	-1.283699	1.187607
O	0.656762	-0.709326	-1.126281
H	-0.193295	-0.101710	-1.023491
H	1.468270	-0.089658	-1.287277
H	-2.455729	1.710224	1.931060
H	2.219996	3.640620	0.139342
H	-2.375670	-2.216330	-1.054055
O	2.579574	0.871899	-1.521772
H	2.316974	1.667847	-0.996080
O	-1.345899	0.766792	-0.932612
H	-1.106492	1.650540	-1.316535
H	3.361438	0.519944	-1.081778
H	-1.505048	0.937518	0.026960
O	1.625376	2.917738	-0.086170
H	1.361460	2.496087	0.772551
O	-1.750160	1.090227	1.719998
H	-2.118200	0.184647	1.883328
O	-3.061143	-1.567606	-0.862610
H	-2.634436	-0.720295	-1.065401
O	-0.531915	3.177454	-1.766838
H	0.240846	3.203629	-1.165414
H	-0.149627	3.068627	-2.643577
O	-2.712425	-1.399251	1.882132
H	-2.888555	-1.507675	0.922592
H	-1.928195	-1.934428	2.041218
O	0.904433	1.682102	2.164898
H	-0.053440	1.503123	2.074095
H	1.309872	0.815282	2.057095

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	1.392184
B1	F2	1.387130
B1	F4	1.397546
B1	O5	1.500614
O5	H7	1.033660
O5	H6	1.049933
H8	O19	0.962689
H9	O17	0.962802
H10	O21	0.962999
O11	H12	0.989365
O11	H15	0.963731
O13	H16	0.987550
O13	H14	0.992836
O17	H18	0.992393
O19	H20	0.991063
O21	H22	0.970123
O23	H25	0.962631
O23	H24	0.979569
O26	H28	0.962673
O26	H27	0.981578
O29	H30	0.978672
O29	H31	0.963005

Solvation input


CPCM Dielectric	-0.08068966Eh
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	-1010.60800327	Eh
Nuclear Repulsion	1088.63976690	Eh
Electronic Energy	-2099.24777017	Eh
One Electron Energy	-3569.16741669	Eh
Two Electron Energy	1469.91964652	Eh
Potential Energy	-2014.91767561	Eh
Kinetic Energy	1004.30967234	Eh
Virial Ratio	2.00627130

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.99780	9.18015	1.18235
y	22.19593	-18.49338	3.70255
z	-0.35421	0.30480	-0.04941
μ [Debye]			9.88014

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60800327	Eh
Dispersion correction	-0.013601	Eh
Final Single Point Energy	-1010.51452385	Eh
CPCM Dielectric	-0.08068966	Eh
Nuclear Repulsion	1088.6397669	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-BF3/water CONF59_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498004
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H18BF3O9
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