/7H2O/7H2O-BF3/water CONF27

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF27_orca
O	0.217056	1.927094	1.492186
H	0.926519	1.356270	1.995366
H	0.550660	2.075826	0.527143
H	2.146599	-0.200744	2.066981
O	2.280429	-0.062816	-1.406635
H	1.609416	-0.530652	-1.963239
O	-1.894256	0.549605	1.189540
H	-0.642157	1.375992	1.406003
H	3.075640	0.000911	-1.948089
H	-2.656092	1.135253	1.113649
O	1.954449	0.560728	2.677510
H	1.553393	0.164961	3.459438
O	2.361087	-1.427926	0.963958
H	1.484521	-1.827133	0.960437
H	2.404373	-0.964659	0.100250
O	0.966369	2.230576	-0.906713
H	1.504839	1.428009	-1.115429
H	0.152151	2.103969	-1.409171
O	0.317958	-1.229307	-2.809613
H	-0.425702	-0.782455	-2.379016
H	0.264640	-2.136549	-2.484725
B	-1.866148	-0.477688	0.159042
F	-0.761847	-1.298851	0.416851
F	-3.036546	-1.243226	0.158130
F	-1.720339	0.088140	-1.136838

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	H3	1.031853
O1	H8	1.024396
O1	H2	1.040369
H4	O11	0.994740
O5	H9	0.964155
O5	H6	0.989412
O7	H10	0.963918
O7	B22	1.455351
O11	H12	0.963789
O13	H14	0.963196
O13	H15	0.981061
O16	H17	0.988750
O16	H18	0.965114
O19	H21	0.965134
O19	H20	0.968566
B22	F25	1.421523
B22	F24	1.398528
B22	F23	1.400091

Solvation input


CPCM Dielectric	-0.07132897Eh
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	-858.02651292	Eh
Nuclear Repulsion	805.91896520	Eh
Electronic Energy	-1663.94547811	Eh
One Electron Energy	-2795.10772573	Eh
Two Electron Energy	1131.16224761	Eh
Potential Energy	-1710.72338421	Eh
Kinetic Energy	852.69687129	Eh
Virial Ratio	2.00625034

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.51290	-16.85727	1.65563
y	6.06369	-5.50536	0.55833
z	0.19794	-0.68329	-0.48534
μ [Debye]			4.60928

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02651292	Eh
Dispersion correction	-0.00991165	Eh
Final Single Point Energy	-857.95114665	Eh
CPCM Dielectric	-0.07132897	Eh
Nuclear Repulsion	805.9189652	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF27_orca
O	0.216449	1.926749	1.490768
H	0.926069	1.355347	1.993451
H	0.549470	2.075434	0.525510
H	2.144551	-0.203058	2.066435
O	2.279339	-0.061636	-1.406438
H	1.608852	-0.530218	-1.963170
O	-1.897074	0.547989	1.192700
H	-0.643155	1.375696	1.405721
H	3.074246	0.002076	-1.946768
H	-2.656254	1.135559	1.111345
O	1.952669	0.559108	2.676247
H	1.550596	0.164125	3.458002
O	2.359809	-1.429562	0.961481
H	1.482892	-1.827576	0.956117
H	2.406987	-0.962290	0.100038
O	0.968067	2.232402	-0.907375
H	1.506934	1.430482	-1.115878
H	0.154663	2.108521	-1.411119
O	0.316271	-1.230224	-2.807292
H	-0.427753	-0.787473	-2.376278
H	0.266001	-2.136607	-2.484579
B	-1.864264	-0.477802	0.161133
F	-0.759972	-1.298039	0.422676
F	-3.035844	-1.241979	0.158054
F	-1.712535	0.088298	-1.133758

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	H3	1.031859
O1	H8	1.024603
O1	H2	1.040553
H4	O11	0.994780
O5	H9	0.963272
O5	H6	0.989481
O7	H10	0.963437
O7	B22	1.455147
O11	H12	0.963751
O13	H14	0.963030
O13	H15	0.981149
O16	H17	0.988396
O16	H18	0.964744
O19	H21	0.963432
O19	H20	0.967147
B22	F25	1.421349
B22	F24	1.398776
B22	F23	1.400234

Solvation input


CPCM Dielectric	-0.07126183Eh
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	-858.02655086	Eh
Nuclear Repulsion	806.13863141	Eh
Electronic Energy	-1664.16518228	Eh
One Electron Energy	-2795.54465139	Eh
Two Electron Energy	1131.37946912	Eh
Potential Energy	-1710.73302702	Eh
Kinetic Energy	852.70647615	Eh
Virial Ratio	2.00623905

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.49274	-16.83550	1.65724
y	6.06304	-5.49999	0.56305
z	0.16921	-0.66781	-0.49860
μ [Debye]			4.62583

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02655086	Eh
Dispersion correction	-0.00991538	Eh
Final Single Point Energy	-857.9511267	Eh
CPCM Dielectric	-0.07126183	Eh
Nuclear Repulsion	806.13863141	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF27_orca
O	0.215790	1.927060	1.487836
H	0.924539	1.354200	1.990675
H	0.549426	2.075626	0.522762
H	2.141907	-0.204508	2.063368
O	2.279114	-0.058207	-1.406093
H	1.608612	-0.527590	-1.962205
O	-1.900106	0.546563	1.197173
H	-0.644284	1.376897	1.404082
H	3.074012	0.004741	-1.945671
H	-2.656165	1.136789	1.108358
O	1.947981	0.556156	2.674296
H	1.543521	0.159260	3.453862
O	2.357823	-1.430686	0.957015
H	1.481803	-1.830296	0.953812
H	2.406064	-0.964960	0.094908
O	0.972348	2.237697	-0.908420
H	1.510238	1.435583	-1.117323
H	0.159917	2.119471	-1.414541
O	0.315862	-1.233153	-2.803348
H	-0.427201	-0.791263	-2.371341
H	0.267406	-2.138726	-2.480860
B	-1.862479	-0.479239	0.165904
F	-0.757973	-1.298633	0.430400
F	-3.034675	-1.243024	0.160980
F	-1.706451	0.085561	-1.128591

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	H3	1.031869
O1	H8	1.024413
O1	H2	1.040837
H4	O11	0.994711
O5	H9	0.962793
O5	H6	0.989522
O7	H10	0.963265
O7	B22	1.455061
O11	H12	0.963762
O13	H14	0.962865
O13	H15	0.981049
O16	H17	0.988106
O16	H18	0.964458
O19	H21	0.962501
O19	H20	0.966457
B22	F25	1.420937
B22	F24	1.399084
B22	F23	1.400464

Solvation input


CPCM Dielectric	-0.07132438Eh
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	-858.02659376	Eh
Nuclear Repulsion	806.28465427	Eh
Electronic Energy	-1664.31124803	Eh
One Electron Energy	-2795.83691018	Eh
Two Electron Energy	1131.52566215	Eh
Potential Energy	-1710.73700618	Eh
Kinetic Energy	852.71041242	Eh
Virial Ratio	2.00623445

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.47451	-16.81370	1.66082
y	6.07726	-5.50721	0.57005
z	0.11780	-0.63620	-0.51840
μ [Debye]			4.65365

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02659376	Eh
Dispersion correction	-0.00991647	Eh
Final Single Point Energy	-857.95113776	Eh
CPCM Dielectric	-0.07132438	Eh
Nuclear Repulsion	806.28465427	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF27_orca
O	0.215790	1.927060	1.487836
H	0.924539	1.354200	1.990675
H	0.549426	2.075626	0.522762
H	2.141907	-0.204508	2.063368
O	2.279114	-0.058207	-1.406093
H	1.608612	-0.527590	-1.962205
O	-1.900106	0.546563	1.197173
H	-0.644284	1.376897	1.404082
H	3.074012	0.004741	-1.945671
H	-2.656165	1.136789	1.108358
O	1.947981	0.556156	2.674296
H	1.543521	0.159260	3.453862
O	2.357823	-1.430686	0.957015
H	1.481803	-1.830296	0.953812
H	2.406064	-0.964960	0.094908
O	0.972348	2.237697	-0.908420
H	1.510238	1.435583	-1.117323
H	0.159917	2.119471	-1.414541
O	0.315862	-1.233153	-2.803348
H	-0.427201	-0.791263	-2.371341
H	0.267406	-2.138726	-2.480860
B	-1.862479	-0.479239	0.165904
F	-0.757973	-1.298633	0.430400
F	-3.034675	-1.243024	0.160980
F	-1.706451	0.085561	-1.128591

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	H3	1.031869
O1	H8	1.024413
O1	H2	1.040837
H4	O11	0.994711
O5	H9	0.962793
O5	H6	0.989522
O7	H10	0.963265
O7	B22	1.455061
O11	H12	0.963762
O13	H14	0.962865
O13	H15	0.981049
O16	H17	0.988106
O16	H18	0.964458
O19	H21	0.962501
O19	H20	0.966457
B22	F25	1.420937
B22	F24	1.399084
B22	F23	1.400464

Solvation input


CPCM Dielectric	-0.07132538Eh
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	-858.02657564	Eh
Nuclear Repulsion	806.28465427	Eh
Electronic Energy	-1664.31122991	Eh
One Electron Energy	-2795.83573439	Eh
Two Electron Energy	1131.52450447	Eh
Potential Energy	-1710.73570148	Eh
Kinetic Energy	852.70912583	Eh
Virial Ratio	2.00623595

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.47451	-16.81367	1.66084
y	6.07726	-5.50719	0.57007
z	0.11780	-0.63625	-0.51845
μ [Debye]			4.65375

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02657564	Eh
Dispersion correction	-0.00991647	Eh
Final Single Point Energy	-857.95111965	Eh
CPCM Dielectric	-0.07132538	Eh
Nuclear Repulsion	806.28465427	Eh

Report data

This HTML file

Title:	/7H2O/7H2O-BF3/water CONF27_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496415
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 )
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

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