/8H2O/8h2O-BF3/water CONF29

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF29_orca
B	0.362360	-1.965618	0.392239
F	0.208304	-1.260441	-0.798920
F	-0.760109	-2.738612	0.646970
F	1.510369	-2.738080	0.350769
O	0.505503	-1.001830	1.547140
H	-0.349520	-0.442169	1.725009
H	1.272622	-0.329293	1.452425
H	0.220286	2.706015	0.353487
H	-1.210639	1.521687	-2.021011
O	2.251409	0.820110	1.239387
H	2.916384	0.902726	1.932775
O	-1.525085	0.442241	1.889190
H	-2.006317	0.229971	2.696947
H	1.626011	1.589760	1.341855
H	-2.144073	0.235588	1.129424
O	0.347177	2.661557	1.323411
H	-0.363378	2.074937	1.624279
O	-1.972109	0.983882	-2.328789
H	-1.570192	0.243656	-2.794319
O	-3.062828	-0.149850	-0.149990
H	-2.914291	-1.093907	-0.269443
H	-2.661758	0.270384	-0.950036
O	2.393303	0.982977	-1.593285
H	2.061242	0.118589	-1.859483
H	2.526663	0.898359	-0.633147
O	0.132968	2.459060	-1.430714
H	0.964067	1.942520	-1.562787
H	0.250142	3.270983	-1.935060

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	1.384320
B1	O5	1.511017
B1	F3	1.386486
B1	F2	1.392791
O5	H7	1.024572
O5	H6	1.037267
H8	O16	0.979199
H9	O18	0.981732
O10	H11	0.964263
O10	H14	0.996987
O12	H13	0.963906
O12	H15	1.001547
O16	H17	0.969295
O18	H19	0.962388
O20	H21	0.963107
O20	H22	0.988700
O23	H25	0.973042
O23	H24	0.963479
O26	H27	0.987412
O26	H28	0.962971

Solvation input


CPCM Dielectric	-0.07511770Eh
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	-934.31678361	Eh
Nuclear Repulsion	947.88564329	Eh
Electronic Energy	-1882.20242690	Eh
One Electron Energy	-3183.48332773	Eh
Two Electron Energy	1301.28090083	Eh
Potential Energy	-1862.83524648	Eh
Kinetic Energy	928.51846288	Eh
Virial Ratio	2.00624470

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.79370	3.30765	0.51395
y	22.18476	-19.97041	2.21435
z	-1.14252	1.79889	0.65637
μ [Debye]			6.01408

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31678361	Eh
Dispersion correction	-0.01179846	Eh
Final Single Point Energy	-934.23133527	Eh
CPCM Dielectric	-0.0751177	Eh
Nuclear Repulsion	947.88564329	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF29_orca
B	0.362191	-1.967118	0.391792
F	0.206522	-1.263647	-0.800377
F	-0.760955	-2.738531	0.649427
F	1.510722	-2.739544	0.349942
O	0.505755	-1.002879	1.546429
H	-0.347985	-0.442351	1.725118
H	1.272718	-0.330704	1.450509
H	0.220993	2.707774	0.355186
H	-1.214146	1.525697	-2.020547
O	2.250939	0.820278	1.239318
H	2.914488	0.903453	1.933364
O	-1.523536	0.441432	1.890062
H	-2.009797	0.225045	2.693849
H	1.628706	1.593352	1.336508
H	-2.139626	0.245918	1.124934
O	0.347018	2.661954	1.325249
H	-0.364012	2.074766	1.624614
O	-1.971696	0.982444	-2.329140
H	-1.564485	0.243113	-2.791318
O	-3.061920	-0.150937	-0.148863
H	-2.914477	-1.094898	-0.268181
H	-2.662762	0.268335	-0.950647
O	2.393753	0.982081	-1.593600
H	2.055647	0.119051	-1.854793
H	2.527053	0.901173	-0.632961
O	0.133173	2.459509	-1.429449
H	0.962201	1.939433	-1.563813
H	0.252032	3.271005	-1.934288

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	1.384744
B1	O5	1.511143
B1	F3	1.386691
B1	F2	1.392972
O5	H7	1.024330
O5	H6	1.036819
H8	O16	0.979287
H9	O18	0.981955
O10	H11	0.963802
O10	H14	0.997127
O12	H15	1.001605
O12	H13	0.964026
O16	H17	0.969522
O18	H19	0.962310
O20	H21	0.962828
O20	H22	0.988926
O23	H25	0.973212
O23	H24	0.962994
O26	H27	0.987836
O26	H28	0.963076

Solvation input


CPCM Dielectric	-0.07504022Eh
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	-934.31678040	Eh
Nuclear Repulsion	947.80691917	Eh
Electronic Energy	-1882.12369957	Eh
One Electron Energy	-3183.31037675	Eh
Two Electron Energy	1301.18667718	Eh
Potential Energy	-1862.83223999	Eh
Kinetic Energy	928.51545959	Eh
Virial Ratio	2.00624795

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.79232	3.30055	0.50822
y	22.20862	-19.97964	2.22897
z	-1.14839	1.79586	0.64748
μ [Debye]			6.03956

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.3167804	Eh
Dispersion correction	-0.01180021	Eh
Final Single Point Energy	-934.23134242	Eh
CPCM Dielectric	-0.07504022	Eh
Nuclear Repulsion	947.80691917	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF29_orca
B	0.362191	-1.967118	0.391792
F	0.206522	-1.263647	-0.800377
F	-0.760955	-2.738531	0.649427
F	1.510722	-2.739544	0.349942
O	0.505755	-1.002879	1.546429
H	-0.347985	-0.442351	1.725118
H	1.272718	-0.330704	1.450509
H	0.220993	2.707774	0.355186
H	-1.214146	1.525697	-2.020547
O	2.250939	0.820278	1.239318
H	2.914488	0.903453	1.933364
O	-1.523536	0.441432	1.890062
H	-2.009797	0.225045	2.693849
H	1.628706	1.593352	1.336508
H	-2.139626	0.245918	1.124934
O	0.347018	2.661954	1.325249
H	-0.364012	2.074766	1.624614
O	-1.971696	0.982444	-2.329140
H	-1.564485	0.243113	-2.791318
O	-3.061920	-0.150937	-0.148863
H	-2.914477	-1.094898	-0.268181
H	-2.662762	0.268335	-0.950647
O	2.393753	0.982081	-1.593600
H	2.055647	0.119051	-1.854793
H	2.527053	0.901173	-0.632961
O	0.133173	2.459509	-1.429449
H	0.962201	1.939433	-1.563813
H	0.252032	3.271005	-1.934288

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	1.384744
B1	O5	1.511143
B1	F3	1.386691
B1	F2	1.392972
O5	H7	1.024330
O5	H6	1.036819
H8	O16	0.979287
H9	O18	0.981955
O10	H11	0.963802
O10	H14	0.997127
O12	H15	1.001605
O12	H13	0.964026
O16	H17	0.969522
O18	H19	0.962310
O20	H21	0.962828
O20	H22	0.988926
O23	H25	0.973212
O23	H24	0.962994
O26	H27	0.987836
O26	H28	0.963076

Solvation input


CPCM Dielectric	-0.07504009Eh
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	-934.31677815	Eh
Nuclear Repulsion	947.80691917	Eh
Electronic Energy	-1882.12369733	Eh
One Electron Energy	-3183.31019568	Eh
Two Electron Energy	1301.18649835	Eh
Potential Energy	-1862.83209078	Eh
Kinetic Energy	928.51531263	Eh
Virial Ratio	2.00624811

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.79232	3.30057	0.50825
y	22.20862	-19.97975	2.22886
z	-1.14839	1.79592	0.64754
μ [Debye]			6.03936

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31677815	Eh
Dispersion correction	-0.01180021	Eh
Final Single Point Energy	-934.23134018	Eh
CPCM Dielectric	-0.07504009	Eh
Nuclear Repulsion	947.80691917	Eh

Report data

This HTML file

Title:	/8H2O/8h2O-BF3/water CONF29_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495895
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