/8H2O/8h2O-BF3/water CONF13

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF13_orca
B	0.707109	-1.675485	-0.245752
F	1.205822	-0.725727	-1.140166
F	-0.531998	-2.152761	-0.695719
F	1.601357	-2.733947	-0.140316
O	0.530004	-1.058991	1.101560
H	0.986441	-0.115165	1.281759
H	-0.416894	-1.055856	1.518832
H	-1.261585	1.203518	-2.043719
H	-3.110132	-0.369043	-2.314760
O	-1.734529	-0.974898	2.180270
H	-2.238162	-1.757282	1.929970
O	1.524562	1.151758	1.544156
H	0.841416	1.766054	1.184360
H	-2.197467	-0.210393	1.739605
H	2.307756	1.239032	0.951317
O	-0.557279	1.879828	-2.096555
H	0.251349	1.367866	-2.201318
O	-2.486099	-0.067932	-1.645931
H	-1.956531	-0.842703	-1.419104
O	-0.514953	2.574923	0.498686
H	-0.495604	2.389062	-0.473396
H	-0.528655	3.533806	0.584134
O	3.639718	1.237353	-0.154949
H	4.301126	0.652484	0.230354
H	3.271639	0.725168	-0.883356
O	-2.847407	1.072153	0.918932
H	-2.088011	1.684024	0.862502
H	-2.900735	0.694302	0.023794

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	1.492207
B1	F2	1.396686
B1	F4	1.389654
B1	F3	1.402016
O5	H6	1.063773
O5	H7	1.034766
H8	O16	0.977872
H9	O18	0.963025
O10	H14	0.996476
O10	H11	0.963546
O12	H15	0.986138
O12	H13	0.986662
O16	H17	0.962787
O18	H19	0.965486
O20	H21	0.989880
O20	H22	0.962780
O23	H24	0.963323
O23	H25	0.963531
O26	H28	0.973081
O26	H27	0.976859

Solvation input


CPCM Dielectric	-0.07642953Eh
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	-934.31472801	Eh
Nuclear Repulsion	944.21787816	Eh
Electronic Energy	-1878.53260617	Eh
One Electron Energy	-3176.41004947	Eh
Two Electron Energy	1297.87744330	Eh
Potential Energy	-1862.82276692	Eh
Kinetic Energy	928.50803892	Eh
Virial Ratio	2.00625378

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.94255	7.06663	-0.87592
y	17.91714	-16.61586	1.30128
z	3.05464	-4.57734	-1.52270
μ [Debye]			5.55671

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31472801	Eh
Dispersion correction	-0.0116071	Eh
Final Single Point Energy	-934.23038719	Eh
CPCM Dielectric	-0.07642953	Eh
Nuclear Repulsion	944.21787816	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF13_orca
B	0.705392	-1.673027	-0.247413
F	1.204529	-0.725254	-1.143238
F	-0.535547	-2.146094	-0.695910
F	1.597979	-2.732182	-0.144016
O	0.530605	-1.057369	1.099893
H	0.985566	-0.112317	1.279830
H	-0.417685	-1.054713	1.515565
H	-1.260244	1.199893	-2.039005
H	-3.107081	-0.373073	-2.313049
O	-1.735036	-0.978601	2.175725
H	-2.237663	-1.759371	1.917654
O	1.523607	1.153314	1.542147
H	0.841014	1.768744	1.183193
H	-2.197113	-0.211291	1.739418
H	2.307152	1.240608	0.949723
O	-0.554540	1.874380	-2.093904
H	0.253197	1.359984	-2.190203
O	-2.486349	-0.071554	-1.641489
H	-1.954927	-0.845320	-1.415627
O	-0.514517	2.578683	0.499670
H	-0.494135	2.389271	-0.471483
H	-0.525695	3.537894	0.581250
O	3.639123	1.237723	-0.159099
H	4.300175	0.657951	0.234330
H	3.271406	0.716636	-0.880918
O	-2.847573	1.073928	0.921352
H	-2.089124	1.686670	0.864507
H	-2.900264	0.695634	0.026291

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	1.491583
B1	F2	1.396393
B1	F4	1.388961
B1	F3	1.401739
O5	H6	1.064185
O5	H7	1.035396
H8	O16	0.977734
H9	O18	0.962920
O10	H14	0.996315
O10	H11	0.963762
O12	H15	0.986169
O12	H13	0.986679
O16	H17	0.962453
O18	H19	0.965472
O20	H21	0.989662
O20	H22	0.962739
O23	H24	0.963282
O23	H25	0.963208
O26	H28	0.973148
O26	H27	0.976693

Solvation input


CPCM Dielectric	-0.07632520Eh
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	-934.31488850	Eh
Nuclear Repulsion	944.66220194	Eh
Electronic Energy	-1878.97709044	Eh
One Electron Energy	-3177.27114266	Eh
Two Electron Energy	1298.29405223	Eh
Potential Energy	-1862.82906093	Eh
Kinetic Energy	928.51417244	Eh
Virial Ratio	2.00624731

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.91758	7.05142	-0.86616
y	17.89273	-16.59645	1.29628
z	3.08145	-4.58477	-1.50332
μ [Debye]			5.50493

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.3148885	Eh
Dispersion correction	-0.01162184	Eh
Final Single Point Energy	-934.23039756	Eh
CPCM Dielectric	-0.0763252	Eh
Nuclear Repulsion	944.66220194	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF13_orca
B	0.705392	-1.673027	-0.247413
F	1.204529	-0.725254	-1.143238
F	-0.535547	-2.146094	-0.695910
F	1.597979	-2.732182	-0.144016
O	0.530605	-1.057369	1.099893
H	0.985566	-0.112317	1.279830
H	-0.417685	-1.054713	1.515565
H	-1.260244	1.199893	-2.039005
H	-3.107081	-0.373073	-2.313049
O	-1.735036	-0.978601	2.175725
H	-2.237663	-1.759371	1.917654
O	1.523607	1.153314	1.542147
H	0.841014	1.768744	1.183193
H	-2.197113	-0.211291	1.739418
H	2.307152	1.240608	0.949723
O	-0.554540	1.874380	-2.093904
H	0.253197	1.359984	-2.190203
O	-2.486349	-0.071554	-1.641489
H	-1.954927	-0.845320	-1.415627
O	-0.514517	2.578683	0.499670
H	-0.494135	2.389271	-0.471483
H	-0.525695	3.537894	0.581250
O	3.639123	1.237723	-0.159099
H	4.300175	0.657951	0.234330
H	3.271406	0.716636	-0.880918
O	-2.847573	1.073928	0.921352
H	-2.089124	1.686670	0.864507
H	-2.900264	0.695634	0.026291

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	1.491583
B1	F2	1.396393
B1	F4	1.388961
B1	F3	1.401739
O5	H6	1.064185
O5	H7	1.035396
H8	O16	0.977734
H9	O18	0.962920
O10	H14	0.996315
O10	H11	0.963762
O12	H15	0.986169
O12	H13	0.986679
O16	H17	0.962453
O18	H19	0.965472
O20	H21	0.989662
O20	H22	0.962739
O23	H24	0.963282
O23	H25	0.963208
O26	H28	0.973148
O26	H27	0.976693

Solvation input


CPCM Dielectric	-0.07632476Eh
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	-934.31487051	Eh
Nuclear Repulsion	944.66220194	Eh
Electronic Energy	-1878.97707245	Eh
One Electron Energy	-3177.26994613	Eh
Two Electron Energy	1298.29287368	Eh
Potential Energy	-1862.82782324	Eh
Kinetic Energy	928.51295273	Eh
Virial Ratio	2.00624861

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.91758	7.05146	-0.86613
y	17.89273	-16.59648	1.29625
z	3.08145	-4.58466	-1.50321
μ [Debye]			5.50466

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31487051	Eh
Dispersion correction	-0.01162184	Eh
Final Single Point Energy	-934.23037957	Eh
CPCM Dielectric	-0.07632476	Eh
Nuclear Repulsion	944.66220194	Eh

Report data

This HTML file

Title:	/8H2O/8h2O-BF3/water CONF13_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495845
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