/7H2O/7H2O-BF3/water CONF115

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF115_orca
O	0.693663	1.484042	1.296486
H	1.032035	0.802827	1.994535
H	1.243839	1.340890	0.406495
H	0.867699	-0.257053	3.688109
O	0.290978	1.827606	-2.782112
H	0.212199	2.785456	-2.734434
O	-1.720675	0.831903	0.800525
H	-0.276917	1.250029	1.093399
H	-0.543932	1.498903	-2.417864
H	-2.322528	1.570336	0.941768
O	1.510991	-0.221347	2.971183
H	1.406070	-1.082261	2.489311
O	2.233208	-1.604023	-0.878076
H	3.105936	-1.931623	-1.123575
H	1.638028	-1.947995	-1.553939
O	1.984060	1.137960	-0.794716
H	2.104283	0.168357	-0.873775
H	1.393971	1.395891	-1.543948
O	1.180837	-2.461044	1.551089
H	0.235829	-2.456571	1.364774
H	1.593683	-2.215478	0.700110
B	-2.044430	0.051963	-0.382015
F	-2.071007	0.866368	-1.549144
F	-1.058757	-0.925831	-0.539796
F	-3.300453	-0.554137	-0.269816

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	H8	1.018839
O1	H3	1.056063
O1	H2	1.032387
H4	O11	0.963889
O5	H9	0.968399
O5	H6	0.962266
O7	B22	1.453109
O7	H10	0.963047
O11	H12	0.992160
O13	H14	0.963974
O13	H15	0.964026
O16	H17	0.980221
O16	H18	0.987969
O19	H21	0.977195
O19	H20	0.963210
B22	F25	1.399121
B22	F24	1.397329
B22	F23	1.423430

Solvation input


CPCM Dielectric	-0.07996698Eh
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	-858.02328331	Eh
Nuclear Repulsion	793.33818489	Eh
Electronic Energy	-1651.36146820	Eh
One Electron Energy	-2770.80784715	Eh
Two Electron Energy	1119.44637895	Eh
Potential Energy	-1710.75079975	Eh
Kinetic Energy	852.72751644	Eh
Virial Ratio	2.00621039

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.24909	-17.96349	2.28560
y	1.12077	-1.07965	0.04111
z	5.38052	-5.12686	0.25366
μ [Debye]			5.84613

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02328331	Eh
Dispersion correction	-0.00951534	Eh
Final Single Point Energy	-857.9496904	Eh
CPCM Dielectric	-0.07996698	Eh
Nuclear Repulsion	793.33818489	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF115_orca
O	0.695708	1.485360	1.297909
H	1.038192	0.803259	1.992859
H	1.241215	1.345179	0.404520
H	0.873925	-0.249814	3.691514
O	0.290474	1.831151	-2.781758
H	0.206897	2.788799	-2.727979
O	-1.719101	0.832979	0.798916
H	-0.275554	1.249626	1.098957
H	-0.542430	1.495525	-2.418863
H	-2.323326	1.569797	0.938576
O	1.512630	-0.224759	2.969917
H	1.393149	-1.085795	2.491282
O	2.230778	-1.604616	-0.879321
H	3.103213	-1.934800	-1.121559
H	1.637805	-1.945156	-1.558788
O	1.983409	1.140328	-0.795451
H	2.108686	0.170948	-0.871548
H	1.392784	1.391170	-1.546789
O	1.177349	-2.464096	1.550476
H	0.233338	-2.450364	1.361224
H	1.593020	-2.216883	0.701321
B	-2.042432	0.050659	-0.382595
F	-2.068741	0.860874	-1.552580
F	-1.054946	-0.926207	-0.535474
F	-3.297433	-0.557994	-0.270190

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	H8	1.019069
O1	H3	1.056112
O1	H2	1.032237
H4	O11	0.963989
O5	H9	0.968538
O5	H6	0.962791
O7	B22	1.453456
O7	H10	0.963065
O11	H12	0.992346
O13	H14	0.963765
O13	H15	0.963981
O16	H17	0.980399
O16	H18	0.988063
O19	H21	0.977221
O19	H20	0.962892
B22	F25	1.399329
B22	F24	1.397415
B22	F23	1.423378

Solvation input


CPCM Dielectric	-0.07992274Eh
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	-858.02330858	Eh
Nuclear Repulsion	793.36439939	Eh
Electronic Energy	-1651.38770798	Eh
One Electron Energy	-2770.85312148	Eh
Two Electron Energy	1119.46541351	Eh
Potential Energy	-1710.74738823	Eh
Kinetic Energy	852.72407964	Eh
Virial Ratio	2.00621447

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.22261	-17.94659	2.27602
y	1.14842	-1.09118	0.05723
z	5.38655	-5.12539	0.26115
μ [Debye]			5.82495

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02330858	Eh
Dispersion correction	-0.00951644	Eh
Final Single Point Energy	-857.94971172	Eh
CPCM Dielectric	-0.07992274	Eh
Nuclear Repulsion	793.36439939	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF115_orca
O	0.697703	1.487175	1.298938
H	1.036053	0.804701	1.995000
H	1.247480	1.346966	0.408177
H	0.878690	-0.250485	3.693199
O	0.289382	1.833724	-2.780411
H	0.201055	2.790893	-2.720954
O	-1.716682	0.834214	0.795969
H	-0.272262	1.250471	1.094968
H	-0.541993	1.491810	-2.419716
H	-2.323623	1.569123	0.934283
O	1.515072	-0.225131	2.969660
H	1.396685	-1.086258	2.490643
O	2.228121	-1.605626	-0.879174
H	3.100669	-1.937753	-1.117999
H	1.637766	-1.943106	-1.562470
O	1.983621	1.142158	-0.795838
H	2.104986	0.172599	-0.874587
H	1.392264	1.396166	-1.545696
O	1.169270	-2.464737	1.551238
H	0.226107	-2.442649	1.358727
H	1.588053	-2.220250	0.702739
B	-2.039361	0.047967	-0.383454
F	-2.066717	0.853674	-1.556375
F	-1.050244	-0.928066	-0.532741
F	-3.293487	-0.562415	-0.269551

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	H8	1.019051
O1	H3	1.056110
O1	H2	1.031869
H4	O11	0.963916
O5	H9	0.968602
O5	H6	0.963073
O7	B22	1.453735
O7	H10	0.963120
O11	H12	0.992478
O13	H14	0.963683
O13	H15	0.964005
O16	H17	0.980294
O16	H18	0.988185
O19	H21	0.977294
O19	H20	0.962863
B22	F25	1.399418
B22	F24	1.397598
B22	F23	1.423255

Solvation input


CPCM Dielectric	-0.07973642Eh
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	-858.02334022	Eh
Nuclear Repulsion	793.47852113	Eh
Electronic Energy	-1651.50186134	Eh
One Electron Energy	-2771.07493021	Eh
Two Electron Energy	1119.57306886	Eh
Potential Energy	-1710.74387347	Eh
Kinetic Energy	852.72053326	Eh
Virial Ratio	2.00621869

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.19436	-17.92374	2.27062
y	1.18248	-1.11391	0.06857
z	5.39011	-5.12748	0.26262
μ [Debye]			5.81254

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02334022	Eh
Dispersion correction	-0.00951967	Eh
Final Single Point Energy	-857.94972565	Eh
CPCM Dielectric	-0.07973642	Eh
Nuclear Repulsion	793.47852113	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF115_orca
O	0.697703	1.487175	1.298938
H	1.036053	0.804701	1.995000
H	1.247480	1.346966	0.408177
H	0.878690	-0.250485	3.693199
O	0.289382	1.833724	-2.780411
H	0.201055	2.790893	-2.720954
O	-1.716682	0.834214	0.795969
H	-0.272262	1.250471	1.094968
H	-0.541993	1.491810	-2.419716
H	-2.323623	1.569123	0.934283
O	1.515072	-0.225131	2.969660
H	1.396685	-1.086258	2.490643
O	2.228121	-1.605626	-0.879174
H	3.100669	-1.937753	-1.117999
H	1.637766	-1.943106	-1.562470
O	1.983621	1.142158	-0.795838
H	2.104986	0.172599	-0.874587
H	1.392264	1.396166	-1.545696
O	1.169270	-2.464737	1.551238
H	0.226107	-2.442649	1.358727
H	1.588053	-2.220250	0.702739
B	-2.039361	0.047967	-0.383454
F	-2.066717	0.853674	-1.556375
F	-1.050244	-0.928066	-0.532741
F	-3.293487	-0.562415	-0.269551

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	H8	1.019051
O1	H3	1.056110
O1	H2	1.031869
H4	O11	0.963916
O5	H9	0.968602
O5	H6	0.963073
O7	B22	1.453735
O7	H10	0.963120
O11	H12	0.992478
O13	H14	0.963683
O13	H15	0.964005
O16	H17	0.980294
O16	H18	0.988185
O19	H21	0.977294
O19	H20	0.962863
B22	F25	1.399418
B22	F24	1.397598
B22	F23	1.423255

Solvation input


CPCM Dielectric	-0.07973565Eh
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	-858.02334430	Eh
Nuclear Repulsion	793.47852113	Eh
Electronic Energy	-1651.50186543	Eh
One Electron Energy	-2771.07505471	Eh
Two Electron Energy	1119.57318928	Eh
Potential Energy	-1710.74412730	Eh
Kinetic Energy	852.72078300	Eh
Virial Ratio	2.00621840

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.19436	-17.92379	2.27057
y	1.18248	-1.11391	0.06857
z	5.39011	-5.12743	0.26268
μ [Debye]			5.81245

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.0233443	Eh
Dispersion correction	-0.00951967	Eh
Final Single Point Energy	-857.94972973	Eh
CPCM Dielectric	-0.07973565	Eh
Nuclear Repulsion	793.47852113	Eh

Report data

This HTML file

Title:	/7H2O/7H2O-BF3/water CONF115_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496325
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