/7H2O/7H2O-BF3/water CONF67

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF67_orca
O	0.369453	1.559642	1.468819
H	1.330907	1.211729	1.426235
H	0.229326	2.014056	0.560174
H	2.681908	-0.275195	1.205780
O	1.282383	-0.822369	-2.737676
H	0.464460	-0.811384	-2.217360
O	-1.040894	-0.482347	1.445723
H	-0.254455	0.709129	1.478449
H	1.738048	-1.616443	-2.436570
H	-2.000974	-0.257925	1.484406
O	2.757749	0.683493	1.131670
H	2.802380	0.853196	0.164319
O	-3.689994	0.054917	1.518817
H	-3.899338	0.410668	0.648922
H	-4.078027	-0.826302	1.510574
O	0.196136	2.573778	-0.873417
H	1.040582	2.199157	-1.214871
H	-0.490992	2.069271	-1.324155
O	2.481273	1.258171	-1.534100
H	2.110555	0.481842	-2.020348
H	3.161341	1.636190	-2.100631
B	-0.717344	-1.379101	0.353405
F	-1.501671	-2.537146	0.378729
F	-0.929800	-0.748695	-0.909099
F	0.636626	-1.724226	0.450765

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	1.023353
O1	H3	1.025555
O1	H8	1.054858
H4	O11	0.964535
O5	H9	0.963768
O5	H6	0.969457
O7	H10	0.986719
O7	B22	1.449831
O11	H12	0.983137
O13	H14	0.962861
O13	H15	0.962904
O16	H18	0.964281
O16	H17	0.984896
O19	H21	0.962470
O19	H20	0.988208
B22	F24	1.427048
B22	F23	1.398885
B22	F25	1.400652

Solvation input


CPCM Dielectric	-0.07608361Eh
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	-858.02349429	Eh
Nuclear Repulsion	804.10310911	Eh
Electronic Energy	-1662.12660339	Eh
One Electron Energy	-2791.98303090	Eh
Two Electron Energy	1129.85642751	Eh
Potential Energy	-1710.71709797	Eh
Kinetic Energy	852.69360369	Eh
Virial Ratio	2.00625065

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.74102	-6.14720	0.59382
y	14.32419	-13.03487	1.28931
z	-3.15558	1.20620	-1.94938
μ [Debye]			6.12940

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02349429	Eh
Dispersion correction	-0.00988823	Eh
Final Single Point Energy	-857.94800695	Eh
CPCM Dielectric	-0.07608361	Eh
Nuclear Repulsion	804.10310911	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF67_orca
O	0.371110	1.560283	1.470480
H	1.332134	1.211340	1.425906
H	0.228889	2.013754	0.562061
H	2.678016	-0.277441	1.200461
O	1.281697	-0.822005	-2.737288
H	0.466427	-0.813978	-2.214536
O	-1.040878	-0.480795	1.447183
H	-0.253761	0.709790	1.481750
H	1.740388	-1.614450	-2.438947
H	-2.000833	-0.256417	1.483021
O	2.757846	0.680725	1.129317
H	2.801182	0.853055	0.162576
O	-3.690315	0.053286	1.517890
H	-3.895294	0.416110	0.649625
H	-4.079330	-0.827632	1.501095
O	0.195416	2.572823	-0.872008
H	1.037146	2.195582	-1.217239
H	-0.494726	2.072590	-1.322737
O	2.480158	1.259415	-1.534667
H	2.112183	0.482240	-2.021624
H	3.160790	1.638051	-2.100416
B	-0.716563	-1.379311	0.355840
F	-1.501944	-2.537518	0.382350
F	-0.927201	-0.750432	-0.906852
F	0.637104	-1.724957	0.455299

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	1.023384
O1	H3	1.025226
O1	H8	1.055428
H4	O11	0.964114
O5	H9	0.963003
O5	H6	0.968504
O7	H10	0.986480
O7	B22	1.450359
O11	H12	0.982936
O13	H14	0.963090
O13	H15	0.963136
O16	H18	0.964202
O16	H17	0.984888
O19	H21	0.962651
O19	H20	0.988197
B22	F24	1.426271
B22	F23	1.399632
B22	F25	1.400635

Solvation input


CPCM Dielectric	-0.07615936Eh
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	-858.02352055	Eh
Nuclear Repulsion	804.13768121	Eh
Electronic Energy	-1662.16120177	Eh
One Electron Energy	-2792.04573190	Eh
Two Electron Energy	1129.88453013	Eh
Potential Energy	-1710.72025240	Eh
Kinetic Energy	852.69673185	Eh
Virial Ratio	2.00624699

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.73336	-6.14082	0.59254
y	14.33510	-13.03695	1.29814
z	-3.19147	1.22276	-1.96871
μ [Debye]			6.18034

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02352055	Eh
Dispersion correction	-0.00988941	Eh
Final Single Point Energy	-857.94802149	Eh
CPCM Dielectric	-0.07615936	Eh
Nuclear Repulsion	804.13768121	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF67_orca
O	0.371110	1.560283	1.470480
H	1.332134	1.211340	1.425906
H	0.228889	2.013754	0.562061
H	2.678016	-0.277441	1.200461
O	1.281697	-0.822005	-2.737288
H	0.466427	-0.813978	-2.214536
O	-1.040878	-0.480795	1.447183
H	-0.253761	0.709790	1.481750
H	1.740388	-1.614450	-2.438947
H	-2.000833	-0.256417	1.483021
O	2.757846	0.680725	1.129317
H	2.801182	0.853055	0.162576
O	-3.690315	0.053286	1.517890
H	-3.895294	0.416110	0.649625
H	-4.079330	-0.827632	1.501095
O	0.195416	2.572823	-0.872008
H	1.037146	2.195582	-1.217239
H	-0.494726	2.072590	-1.322737
O	2.480158	1.259415	-1.534667
H	2.112183	0.482240	-2.021624
H	3.160790	1.638051	-2.100416
B	-0.716563	-1.379311	0.355840
F	-1.501944	-2.537518	0.382350
F	-0.927201	-0.750432	-0.906852
F	0.637104	-1.724957	0.455299

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	1.023384
O1	H3	1.025226
O1	H8	1.055428
H4	O11	0.964114
O5	H9	0.963003
O5	H6	0.968504
O7	H10	0.986480
O7	B22	1.450359
O11	H12	0.982936
O13	H14	0.963090
O13	H15	0.963136
O16	H18	0.964202
O16	H17	0.984888
O19	H21	0.962651
O19	H20	0.988197
B22	F24	1.426271
B22	F23	1.399632
B22	F25	1.400635

Solvation input


CPCM Dielectric	-0.07615147Eh
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	-858.02347453	Eh
Nuclear Repulsion	804.13768121	Eh
Electronic Energy	-1662.16115574	Eh
One Electron Energy	-2792.04491352	Eh
Two Electron Energy	1129.88375777	Eh
Potential Energy	-1710.71942024	Eh
Kinetic Energy	852.69594571	Eh
Virial Ratio	2.00624786

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.73336	-6.14073	0.59263
y	14.33510	-13.03702	1.29808
z	-3.19147	1.22266	-1.96881
μ [Debye]			6.18050

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02347453	Eh
Dispersion correction	-0.00988941	Eh
Final Single Point Energy	-857.94797547	Eh
CPCM Dielectric	-0.07615147	Eh
Nuclear Repulsion	804.13768121	Eh

Report data

This HTML file

Title:	/7H2O/7H2O-BF3/water CONF67_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496461
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