/8H2O/8h2O-BF3/water CONF26

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF26_orca
B	0.398844	-1.819105	0.152968
F	-0.732726	-2.583162	-0.094733
F	1.505349	-2.620469	0.417091
F	0.667616	-1.012057	-0.963488
O	0.146566	-0.995043	1.373237
H	0.968975	-0.479387	1.708547
H	-0.701104	-0.340170	1.394065
H	1.997056	2.027375	-0.533336
H	-3.146057	-1.389270	-0.611822
O	-1.781463	0.524979	1.481121
H	-1.478055	1.372917	1.057775
O	2.169473	0.325263	2.141199
H	2.142661	1.085783	1.510685
H	-2.450923	0.169373	0.858505
H	2.947617	-0.185464	1.891865
O	1.828691	2.320035	0.394013
H	2.356578	3.115776	0.518614
O	-3.381489	-0.457567	-0.535724
H	-4.346573	-0.442123	-0.507961
O	-1.584506	1.117009	-2.104684
H	-0.796642	0.566238	-2.058867
H	-2.264430	0.590729	-1.650069
O	2.095732	1.479466	-2.154979
H	1.928987	0.534779	-2.059405
H	1.279968	1.820465	-2.537172
O	-0.936432	2.679847	0.149611
H	-1.129151	2.257560	-0.710461
H	0.033731	2.621103	0.243737

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	1.493914
B1	F4	1.403581
B1	F3	1.391509
B1	F2	1.387656
O5	H6	1.026981
O5	H7	1.071371
H8	O16	0.986901
H9	O18	0.963997
O10	H14	0.980960
O10	H11	0.995127
O12	H15	0.963596
O12	H13	0.988260
O16	H17	0.963013
O18	H19	0.965607
O20	H21	0.962381
O20	H22	0.972596
O23	H24	0.964039
O23	H25	0.963236
O26	H28	0.976487
O26	H27	0.977339

Solvation input


CPCM Dielectric	-0.08619764Eh
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	-934.31309734	Eh
Nuclear Repulsion	942.92901890	Eh
Electronic Energy	-1877.24211624	Eh
One Electron Energy	-3173.60202594	Eh
Two Electron Energy	1296.35990970	Eh
Potential Energy	-1862.82053915	Eh
Kinetic Energy	928.50744181	Eh
Virial Ratio	2.00625268

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.47320	4.08840	-0.38480
y	20.41905	-18.83164	1.58740
z	-0.89731	-0.34693	-1.24425
μ [Debye]			5.21909

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31309734	Eh
Dispersion correction	-0.01173341	Eh
Final Single Point Energy	-934.23073157	Eh
CPCM Dielectric	-0.08619764	Eh
Nuclear Repulsion	942.9290189	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF26_orca
B	0.399338	-1.818821	0.155325
F	-0.735203	-2.576937	-0.099576
F	1.501241	-2.624586	0.417956
F	0.673293	-1.007915	-0.957630
O	0.146762	-0.997369	1.376753
H	0.969340	-0.480868	1.711334
H	-0.699885	-0.341506	1.395812
H	1.996786	2.028845	-0.534806
H	-3.151046	-1.393367	-0.614799
O	-1.780359	0.522945	1.481587
H	-1.477063	1.371001	1.058422
O	2.170130	0.326156	2.139954
H	2.142047	1.086260	1.508873
H	-2.448916	0.167002	0.858454
H	2.948939	-0.183931	1.890382
O	1.829392	2.321443	0.392743
H	2.358154	3.116499	0.517076
O	-3.377532	-0.460274	-0.535011
H	-4.340563	-0.435023	-0.508042
O	-1.584223	1.117738	-2.108357
H	-0.797660	0.564555	-2.064501
H	-2.264008	0.593309	-1.651616
O	2.094193	1.477358	-2.156793
H	1.918839	0.535898	-2.048748
H	1.278748	1.822346	-2.536670
O	-0.937187	2.677444	0.149606
H	-1.128377	2.255938	-0.711160
H	0.033113	2.620765	0.243757

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	1.493474
B1	F4	1.404026
B1	F3	1.390116
B1	F2	1.388127
O5	H6	1.027303
O5	H7	1.071135
H8	O16	0.986905
H9	O18	0.963496
O10	H14	0.980795
O10	H11	0.995116
O12	H15	0.963856
O12	H13	0.988337
O16	H17	0.962893
O18	H19	0.963739
O20	H21	0.962609
O20	H22	0.972495
O23	H24	0.963727
O23	H25	0.963470
O26	H28	0.976503
O26	H27	0.977312

Solvation input


CPCM Dielectric	-0.08613757Eh
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	-934.31316628	Eh
Nuclear Repulsion	943.11467930	Eh
Electronic Energy	-1877.42784558	Eh
One Electron Energy	-3173.96581889	Eh
Two Electron Energy	1296.53797331	Eh
Potential Energy	-1862.82703267	Eh
Kinetic Energy	928.51386639	Eh
Virial Ratio	2.00624579

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.47974	4.08571	-0.39403
y	20.41553	-18.81965	1.59589
z	-0.90216	-0.33079	-1.23294
μ [Debye]			5.22293

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31316628	Eh
Dispersion correction	-0.01173704	Eh
Final Single Point Energy	-934.23074987	Eh
CPCM Dielectric	-0.08613757	Eh
Nuclear Repulsion	943.1146793	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF26_orca
B	0.399338	-1.818821	0.155325
F	-0.735203	-2.576937	-0.099576
F	1.501241	-2.624586	0.417956
F	0.673293	-1.007915	-0.957630
O	0.146762	-0.997369	1.376753
H	0.969340	-0.480868	1.711334
H	-0.699885	-0.341506	1.395812
H	1.996786	2.028845	-0.534806
H	-3.151046	-1.393367	-0.614799
O	-1.780359	0.522945	1.481587
H	-1.477063	1.371001	1.058422
O	2.170130	0.326156	2.139954
H	2.142047	1.086260	1.508873
H	-2.448916	0.167002	0.858454
H	2.948939	-0.183931	1.890382
O	1.829392	2.321443	0.392743
H	2.358154	3.116499	0.517076
O	-3.377532	-0.460274	-0.535011
H	-4.340563	-0.435023	-0.508042
O	-1.584223	1.117738	-2.108357
H	-0.797660	0.564555	-2.064501
H	-2.264008	0.593309	-1.651616
O	2.094193	1.477358	-2.156793
H	1.918839	0.535898	-2.048748
H	1.278748	1.822346	-2.536670
O	-0.937187	2.677444	0.149606
H	-1.128377	2.255938	-0.711160
H	0.033113	2.620765	0.243757

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	1.493474
B1	F4	1.404026
B1	F3	1.390116
B1	F2	1.388127
O5	H6	1.027303
O5	H7	1.071135
H8	O16	0.986905
H9	O18	0.963496
O10	H14	0.980795
O10	H11	0.995116
O12	H15	0.963856
O12	H13	0.988337
O16	H17	0.962893
O18	H19	0.963739
O20	H21	0.962609
O20	H22	0.972495
O23	H24	0.963727
O23	H25	0.963470
O26	H28	0.976503
O26	H27	0.977312

Solvation input


CPCM Dielectric	-0.08613769Eh
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	-934.31315110	Eh
Nuclear Repulsion	943.11467930	Eh
Electronic Energy	-1877.42783039	Eh
One Electron Energy	-3173.96502669	Eh
Two Electron Energy	1296.53719630	Eh
Potential Energy	-1862.82601003	Eh
Kinetic Energy	928.51285894	Eh
Virial Ratio	2.00624686

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.47974	4.08540	-0.39434
y	20.41553	-18.81967	1.59587
z	-0.90216	-0.33075	-1.23291
μ [Debye]			5.22298

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.3131511	Eh
Dispersion correction	-0.01173704	Eh
Final Single Point Energy	-934.23073468	Eh
CPCM Dielectric	-0.08613769	Eh
Nuclear Repulsion	943.1146793	Eh

Report data

This HTML file

Title:	/8H2O/8h2O-BF3/water CONF26_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495889
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