/8H2O/8h2O-BF3/water CONF3

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF3_orca
B	0.111922	-1.778863	0.898767
F	1.382372	-2.336925	0.787738
F	-0.399690	-1.514406	-0.372489
F	-0.746470	-2.625908	1.581762
O	0.249945	-0.515593	1.700481
H	0.995729	0.157969	1.374779
H	-0.622631	0.017001	1.852508
H	-0.145247	2.791595	-0.402140
H	-2.303524	1.181264	-0.904389
O	-1.847621	0.836540	2.036069
H	-2.318942	0.794023	1.162051
O	1.969215	1.100359	0.934856
H	1.428113	1.898039	0.703705
H	-2.425171	0.394993	2.668027
H	2.292909	0.740756	0.084693
O	0.328782	3.145217	0.381337
H	-0.300828	3.041645	1.103020
O	-2.974926	0.705516	-0.365601
H	-2.870977	-0.220081	-0.608503
O	-1.028158	2.030002	-1.708250
H	-0.479415	1.384382	-2.223094
H	-1.365631	2.662275	-2.351334
O	0.430755	0.251476	-3.055212
H	-0.062873	-0.567126	-2.942118
H	1.245179	0.117945	-2.531738
O	2.654727	-0.156725	-1.445403
H	2.617792	-1.081214	-1.174450
H	3.538103	-0.039533	-1.812360

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	F2	1.392050
B1	O5	1.502547
B1	F3	1.395628
B1	F4	1.385931
O5	H6	1.056391
O5	H7	1.033517
H8	O16	0.981625
H9	O18	0.983570
O10	H11	0.993911
O10	H14	0.963275
O12	H13	0.991219
O12	H15	0.978197
O16	H17	0.963308
O18	H19	0.962568
O20	H21	0.991468
O20	H22	0.962920
O23	H24	0.962584
O23	H25	0.977314
O26	H28	0.963714
O26	H27	0.964085

Solvation input


CPCM Dielectric	-0.07955353Eh
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	-934.31383130	Eh
Nuclear Repulsion	942.75358542	Eh
Electronic Energy	-1877.06741672	Eh
One Electron Energy	-3173.85929374	Eh
Two Electron Energy	1296.79187701	Eh
Potential Energy	-1862.84807968	Eh
Kinetic Energy	928.53424838	Eh
Virial Ratio	2.00622442

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.11467	1.17117	0.05649
y	20.48670	-19.06088	1.42582
z	-9.12678	6.70403	-2.42274
μ [Debye]			7.14687

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.3138313	Eh
Dispersion correction	-0.01154599	Eh
Final Single Point Energy	-934.2324158	Eh
CPCM Dielectric	-0.07955353	Eh
Nuclear Repulsion	942.75358542	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF3_orca
B	0.111803	-1.779729	0.894491
F	1.382087	-2.338019	0.784349
F	-0.399198	-1.513591	-0.376979
F	-0.747161	-2.628604	1.575787
O	0.249074	-0.518779	1.698165
H	0.994593	0.155698	1.373947
H	-0.623115	0.014038	1.850434
H	-0.145345	2.791592	-0.402247
H	-2.306727	1.181894	-0.902131
O	-1.845853	0.837799	2.036167
H	-2.319557	0.798422	1.163053
O	1.967644	1.100217	0.936077
H	1.426267	1.897887	0.704372
H	-2.426096	0.399820	2.668597
H	2.292300	0.741036	0.085830
O	0.330733	3.147720	0.378915
H	-0.297695	3.048750	1.101958
O	-2.977235	0.705777	-0.362433
H	-2.870380	-0.219552	-0.604848
O	-1.028488	2.026782	-1.707435
H	-0.479258	1.380881	-2.221840
H	-1.365228	2.658539	-2.351386
O	0.430685	0.249183	-3.054540
H	-0.062403	-0.569258	-2.937426
H	1.245433	0.116954	-2.531172
O	2.655118	-0.156205	-1.443240
H	2.624385	-1.080783	-1.171805
H	3.537014	-0.033868	-1.811975

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	F2	1.391920
B1	O5	1.501576
B1	F3	1.395918
B1	F4	1.386568
O5	H6	1.056331
O5	H7	1.033341
H8	O16	0.981678
H9	O18	0.983637
O10	H11	0.994120
O10	H14	0.963574
O12	H13	0.991491
O12	H15	0.978434
O16	H17	0.963072
O18	H19	0.962505
O20	H21	0.991693
O20	H22	0.962904
O23	H24	0.962651
O23	H25	0.977350
O26	H28	0.963676
O26	H27	0.964088

Solvation input


CPCM Dielectric	-0.07955966Eh
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	-934.31386605	Eh
Nuclear Repulsion	942.78707952	Eh
Electronic Energy	-1877.10094557	Eh
One Electron Energy	-3173.92798336	Eh
Two Electron Energy	1296.82703779	Eh
Potential Energy	-1862.84620982	Eh
Kinetic Energy	928.53234377	Eh
Virial Ratio	2.00622652

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.11125	1.17172	0.06046
y	20.50458	-19.06404	1.44055
z	-9.08372	6.67215	-2.41157
μ [Debye]			7.14174

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31386605	Eh
Dispersion correction	-0.0115463	Eh
Final Single Point Energy	-934.23243186	Eh
CPCM Dielectric	-0.07955966	Eh
Nuclear Repulsion	942.78707952	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF3_orca
B	0.111803	-1.779729	0.894491
F	1.382087	-2.338019	0.784349
F	-0.399198	-1.513591	-0.376979
F	-0.747161	-2.628604	1.575787
O	0.249074	-0.518779	1.698165
H	0.994593	0.155698	1.373947
H	-0.623115	0.014038	1.850434
H	-0.145345	2.791592	-0.402247
H	-2.306727	1.181894	-0.902131
O	-1.845853	0.837799	2.036167
H	-2.319557	0.798422	1.163053
O	1.967644	1.100217	0.936077
H	1.426267	1.897887	0.704372
H	-2.426096	0.399820	2.668597
H	2.292300	0.741036	0.085830
O	0.330733	3.147720	0.378915
H	-0.297695	3.048750	1.101958
O	-2.977235	0.705777	-0.362433
H	-2.870380	-0.219552	-0.604848
O	-1.028488	2.026782	-1.707435
H	-0.479258	1.380881	-2.221840
H	-1.365228	2.658539	-2.351386
O	0.430685	0.249183	-3.054540
H	-0.062403	-0.569258	-2.937426
H	1.245433	0.116954	-2.531172
O	2.655118	-0.156205	-1.443240
H	2.624385	-1.080783	-1.171805
H	3.537014	-0.033868	-1.811975

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	F2	1.391920
B1	O5	1.501576
B1	F3	1.395918
B1	F4	1.386568
O5	H6	1.056331
O5	H7	1.033341
H8	O16	0.981678
H9	O18	0.983637
O10	H11	0.994120
O10	H14	0.963574
O12	H13	0.991491
O12	H15	0.978434
O16	H17	0.963072
O18	H19	0.962505
O20	H21	0.991693
O20	H22	0.962904
O23	H24	0.962651
O23	H25	0.977350
O26	H28	0.963676
O26	H27	0.964088

Solvation input


CPCM Dielectric	-0.07954824Eh
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	-934.31390882	Eh
Nuclear Repulsion	942.78707952	Eh
Electronic Energy	-1877.10098833	Eh
One Electron Energy	-3173.92782125	Eh
Two Electron Energy	1296.82683292	Eh
Potential Energy	-1862.84689358	Eh
Kinetic Energy	928.53298476	Eh
Virial Ratio	2.00622587

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.11125	1.17197	0.06071
y	20.50458	-19.06413	1.44045
z	-9.08372	6.67206	-2.41166
μ [Debye]			7.14183

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31390882	Eh
Dispersion correction	-0.0115463	Eh
Final Single Point Energy	-934.23247462	Eh
CPCM Dielectric	-0.07954824	Eh
Nuclear Repulsion	942.78707952	Eh

Report data

This HTML file

Title:	/8H2O/8h2O-BF3/water CONF3_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495897
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