/7H2O/7H2O-BF3/water CONF17

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF17_orca
O	0.946162	0.810991	1.777204
H	1.413470	-0.120641	1.767692
H	1.337822	1.398088	1.013506
H	2.123232	-1.749022	0.838720
O	1.496323	0.141894	-1.953598
H	0.537949	0.068017	-1.830290
O	-1.480639	0.525320	0.954124
H	-0.024151	0.666108	1.515786
H	1.623414	0.250989	-2.902639
H	-2.100222	0.528794	1.693905
O	2.050315	-1.436397	1.780174
H	1.421150	-2.038981	2.194257
O	-0.901755	3.081998	-0.462686
H	-1.237666	2.318174	0.031952
H	-1.094179	2.865352	-1.380794
O	1.706767	2.238775	-0.153575
H	1.770386	1.570325	-0.866489
H	0.837002	2.669366	-0.316722
O	2.210031	-2.236054	-0.753341
H	2.015480	-1.413596	-1.247789
H	1.418445	-2.772836	-0.865562
B	-1.739019	-0.554572	0.001254
F	-1.262002	-0.124764	-1.262287
F	-1.060374	-1.731349	0.350814
F	-3.107713	-0.824413	-0.092592

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	1.042308
O1	H3	1.039863
O1	H8	1.015302
H4	O11	0.994679
O5	H9	0.963708
O5	H6	0.969094
O7	H10	0.964972
O7	B22	1.463177
O11	H12	0.964583
O13	H15	0.962749
O13	H14	0.970015
O16	H17	0.979346
O16	H18	0.984132
O19	H20	0.979166
O19	H21	0.962983
B22	F24	1.402696
B22	F23	1.417327
B22	F25	1.398193

Solvation input


CPCM Dielectric	-0.07334503Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02756790	Eh
Nuclear Repulsion	813.78480811	Eh
Electronic Energy	-1671.81237601	Eh
One Electron Energy	-2810.14287576	Eh
Two Electron Energy	1138.33049974	Eh
Potential Energy	-1710.70323773	Eh
Kinetic Energy	852.67566983	Eh
Virial Ratio	2.00627659

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.62721	-15.97949	0.64772
y	7.05838	-6.98502	0.07336
z	0.63475	-1.48161	-0.84685
μ [Debye]			2.71637

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.0275679	Eh
Dispersion correction	-0.01037144	Eh
Final Single Point Energy	-857.94995795	Eh
CPCM Dielectric	-0.07334503	Eh
Nuclear Repulsion	813.78480811	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF17_orca
O	0.945752	0.811134	1.774457
H	1.415000	-0.119641	1.766512
H	1.338571	1.400060	1.012563
H	2.125627	-1.749266	0.840627
O	1.495754	0.141310	-1.951935
H	0.537038	0.067877	-1.829615
O	-1.481783	0.523720	0.950568
H	-0.023231	0.664152	1.510508
H	1.623781	0.249006	-2.900740
H	-2.096694	0.523324	1.692740
O	2.053407	-1.434459	1.781283
H	1.424713	-2.036033	2.196879
O	-0.900450	3.084245	-0.458287
H	-1.235143	2.320313	0.036677
H	-1.095500	2.868148	-1.375956
O	1.708133	2.240259	-0.154609
H	1.770860	1.572045	-0.867791
H	0.838621	2.671667	-0.317425
O	2.209542	-2.237529	-0.751386
H	2.013961	-1.415447	-1.245689
H	1.417073	-2.773404	-0.860958
B	-1.742138	-0.555458	-0.002124
F	-1.267518	-0.127236	-1.266390
F	-1.064851	-1.732925	0.345177
F	-3.110217	-0.824369	-0.094476

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	1.042401
O1	H3	1.040011
O1	H8	1.014988
H4	O11	0.994562
O5	H9	0.963442
O5	H6	0.969273
O7	B22	1.462885
O7	H10	0.963813
O11	H12	0.964296
O13	H15	0.962735
O13	H14	0.969846
O16	H17	0.979323
O16	H18	0.984212
O19	H20	0.978982
O19	H21	0.962899
B22	F24	1.402057
B22	F23	1.416689
B22	F25	1.397312

Solvation input


CPCM Dielectric	-0.07347082Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02754738	Eh
Nuclear Repulsion	813.61844303	Eh
Electronic Energy	-1671.64599041	Eh
One Electron Energy	-2809.80339612	Eh
Two Electron Energy	1138.15740571	Eh
Potential Energy	-1710.71246392	Eh
Kinetic Energy	852.68491654	Eh
Virial Ratio	2.00626566

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.66338	-16.00185	0.66153
y	7.06772	-6.99361	0.07412
z	0.67091	-1.50636	-0.83545
μ [Debye]			2.71519

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02754738	Eh
Dispersion correction	-0.01036626	Eh
Final Single Point Energy	-857.94997256	Eh
CPCM Dielectric	-0.07347082	Eh
Nuclear Repulsion	813.61844303	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF17_orca
O	0.945752	0.811134	1.774457
H	1.415000	-0.119641	1.766512
H	1.338571	1.400060	1.012563
H	2.125627	-1.749266	0.840627
O	1.495754	0.141310	-1.951935
H	0.537038	0.067877	-1.829615
O	-1.481783	0.523720	0.950568
H	-0.023231	0.664152	1.510508
H	1.623781	0.249006	-2.900740
H	-2.096694	0.523324	1.692740
O	2.053407	-1.434459	1.781283
H	1.424713	-2.036033	2.196879
O	-0.900450	3.084245	-0.458287
H	-1.235143	2.320313	0.036677
H	-1.095500	2.868148	-1.375956
O	1.708133	2.240259	-0.154609
H	1.770860	1.572045	-0.867791
H	0.838621	2.671667	-0.317425
O	2.209542	-2.237529	-0.751386
H	2.013961	-1.415447	-1.245689
H	1.417073	-2.773404	-0.860958
B	-1.742138	-0.555458	-0.002124
F	-1.267518	-0.127236	-1.266390
F	-1.064851	-1.732925	0.345177
F	-3.110217	-0.824369	-0.094476

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	1.042401
O1	H3	1.040011
O1	H8	1.014988
H4	O11	0.994562
O5	H9	0.963442
O5	H6	0.969273
O7	B22	1.462885
O7	H10	0.963813
O11	H12	0.964296
O13	H15	0.962735
O13	H14	0.969846
O16	H17	0.979323
O16	H18	0.984212
O19	H20	0.978982
O19	H21	0.962899
B22	F24	1.402057
B22	F23	1.416689
B22	F25	1.397312

Solvation input


CPCM Dielectric	-0.07347063Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02753420	Eh
Nuclear Repulsion	813.61844303	Eh
Electronic Energy	-1671.64597723	Eh
One Electron Energy	-2809.80258326	Eh
Two Electron Energy	1138.15660603	Eh
Potential Energy	-1710.71145413	Eh
Kinetic Energy	852.68391992	Eh
Virial Ratio	2.00626682

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.66338	-16.00187	0.66151
y	7.06772	-6.99364	0.07408
z	0.67091	-1.50632	-0.83541
μ [Debye]			2.71507

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.0275342	Eh
Dispersion correction	-0.01036626	Eh
Final Single Point Energy	-857.94995938	Eh
CPCM Dielectric	-0.07347063	Eh
Nuclear Repulsion	813.61844303	Eh

Report data

This HTML file

Title:	/7H2O/7H2O-BF3/water CONF17_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496391
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H14BF3O7
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