/7H2O/7H2O-BF3/water CONF29

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF29_orca
O	0.177839	1.922738	1.458953
H	0.858868	1.304817	1.948024
H	0.512773	2.064865	0.494575
H	2.089361	-0.280651	2.005848
O	2.194449	-0.105556	-1.444931
H	1.505560	-0.586686	-1.967987
O	-1.979922	0.599864	1.201412
H	-0.705858	1.409369	1.382154
H	2.969149	-0.051701	-2.014792
H	-2.712423	1.205527	1.037447
O	1.832768	0.449691	2.630475
H	1.383345	0.013255	3.363793
O	2.489283	-1.464060	0.903535
H	1.718894	-2.040251	0.915240
H	2.433495	-1.002459	0.039299
O	0.944512	2.224850	-0.939517
H	1.458547	1.407810	-1.152907
H	0.129092	2.132709	-1.448517
O	0.196268	-1.302715	-2.762331
H	0.153374	-2.207147	-2.428570
H	-0.530450	-0.850543	-2.308265
B	-1.910707	-0.468355	0.212459
F	-0.804927	-1.261296	0.521687
F	-3.073673	-1.248112	0.214942
F	-1.748917	0.057726	-1.103442

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	1.030731
O1	H8	1.024874
O1	H2	1.041546
H4	O11	0.994685
O5	H9	0.963225
O5	H6	0.989769
O7	H10	0.964505
O7	B22	1.457364
O11	H12	0.964475
O13	H14	0.962098
O13	H15	0.981372
O16	H17	0.988596
O16	H18	0.965650
O19	H20	0.965004
O19	H21	0.968893
B22	F25	1.426370
B22	F23	1.395395
B22	F24	1.400185

Solvation input


CPCM Dielectric	-0.07283083Eh
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	-858.02590598	Eh
Nuclear Repulsion	805.20801146	Eh
Electronic Energy	-1663.23391744	Eh
One Electron Energy	-2793.81591957	Eh
Two Electron Energy	1130.58200214	Eh
Potential Energy	-1710.71809599	Eh
Kinetic Energy	852.69219002	Eh
Virial Ratio	2.00625515

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.44008	-16.79065	1.64943
y	5.61894	-5.26789	0.35105
z	-0.52965	-0.17301	-0.70267
μ [Debye]			4.64363

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02590598	Eh
Dispersion correction	-0.00984613	Eh
Final Single Point Energy	-857.95115968	Eh
CPCM Dielectric	-0.07283083	Eh
Nuclear Repulsion	805.20801146	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF29_orca
O	0.177779	1.921581	1.458904
H	0.859503	1.300478	1.943038
H	0.510335	2.069110	0.494280
H	2.088768	-0.282202	2.005871
O	2.193984	-0.105188	-1.444277
H	1.503993	-0.583814	-1.968460
O	-1.980210	0.599153	1.200837
H	-0.706532	1.410159	1.380095
H	2.968615	-0.051426	-2.014262
H	-2.712758	1.204141	1.038692
O	1.831300	0.448302	2.629616
H	1.380571	0.012398	3.361516
O	2.490200	-1.463644	0.904033
H	1.720645	-2.041687	0.914965
H	2.433394	-1.002245	0.039610
O	0.947848	2.225810	-0.938034
H	1.458475	1.407149	-1.151417
H	0.136045	2.140896	-1.452158
O	0.195111	-1.304210	-2.759422
H	0.154015	-2.206197	-2.423646
H	-0.533550	-0.853074	-2.309435
B	-1.910893	-0.468823	0.212327
F	-0.802149	-1.259310	0.521288
F	-3.072726	-1.249478	0.217373
F	-1.751062	0.055811	-1.102746

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	1.030950
O1	H8	1.024582
O1	H2	1.041586
H4	O11	0.994477
O5	H9	0.963237
O5	H6	0.989918
O7	H10	0.963809
O7	B22	1.456890
O11	H12	0.963767
O13	H14	0.962532
O13	H15	0.981500
O16	H17	0.988169
O16	H18	0.964654
O19	H20	0.963335
O19	H21	0.967966
B22	F25	1.424852
B22	F23	1.396295
B22	F24	1.399751

Solvation input


CPCM Dielectric	-0.07280333Eh
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	-858.02588267	Eh
Nuclear Repulsion	805.36536157	Eh
Electronic Energy	-1663.39124424	Eh
One Electron Energy	-2794.13766626	Eh
Two Electron Energy	1130.74642202	Eh
Potential Energy	-1710.73272475	Eh
Kinetic Energy	852.70684208	Eh
Virial Ratio	2.00623783

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.43475	-16.78921	1.64554
y	5.62858	-5.26860	0.35999
z	-0.54370	-0.17673	-0.72043
μ [Debye]			4.65671

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02588267	Eh
Dispersion correction	-0.00984676	Eh
Final Single Point Energy	-857.9511445	Eh
CPCM Dielectric	-0.07280333	Eh
Nuclear Repulsion	805.36536157	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF29_orca
O	0.177438	1.921114	1.456965
H	0.857703	1.303462	1.948232
H	0.514063	2.063390	0.492820
H	2.086509	-0.282829	2.003304
O	2.192612	-0.103445	-1.443926
H	1.502247	-0.583390	-1.966637
O	-1.980979	0.598311	1.200369
H	-0.706349	1.409483	1.377381
H	2.966965	-0.051114	-2.014441
H	-2.713193	1.203315	1.039678
O	1.828626	0.446748	2.627957
H	1.377836	0.009793	3.358590
O	2.491466	-1.462959	0.903888
H	1.722815	-2.042733	0.913858
H	2.433535	-1.001337	0.039505
O	0.951613	2.229081	-0.937502
H	1.460005	1.409758	-1.152404
H	0.142772	2.150951	-1.456083
O	0.193857	-1.305715	-2.756575
H	0.154853	-2.206208	-2.419656
H	-0.535992	-0.855791	-2.308872
B	-1.911675	-0.469573	0.212393
F	-0.800776	-1.258820	0.522068
F	-3.072495	-1.250929	0.219273
F	-1.752750	0.053133	-1.101586

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	1.031084
O1	H8	1.024295
O1	H2	1.041920
H4	O11	0.994474
O5	H9	0.963249
O5	H6	0.990039
O7	H10	0.963322
O7	B22	1.456460
O11	H12	0.963310
O13	H14	0.962840
O13	H15	0.981636
O16	H17	0.987894
O16	H18	0.963978
O19	H20	0.962249
O19	H21	0.967238
B22	F25	1.423032
B22	F23	1.397464
B22	F24	1.399310

Solvation input


CPCM Dielectric	-0.07283217Eh
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	-858.02588914	Eh
Nuclear Repulsion	805.46189114	Eh
Electronic Energy	-1663.48778028	Eh
One Electron Energy	-2794.33809243	Eh
Two Electron Energy	1130.85031215	Eh
Potential Energy	-1710.74164325	Eh
Kinetic Energy	852.71575410	Eh
Virial Ratio	2.00622732

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.43900	-16.78977	1.64923
y	5.63806	-5.27564	0.36241
z	-0.55365	-0.17656	-0.73021
μ [Debye]			4.67615

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02588914	Eh
Dispersion correction	-0.00984573	Eh
Final Single Point Energy	-857.95115711	Eh
CPCM Dielectric	-0.07283217	Eh
Nuclear Repulsion	805.46189114	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF29_orca
O	0.177438	1.921114	1.456965
H	0.857703	1.303462	1.948232
H	0.514063	2.063390	0.492820
H	2.086509	-0.282829	2.003304
O	2.192612	-0.103445	-1.443926
H	1.502247	-0.583390	-1.966637
O	-1.980979	0.598311	1.200369
H	-0.706349	1.409483	1.377381
H	2.966965	-0.051114	-2.014441
H	-2.713193	1.203315	1.039678
O	1.828626	0.446748	2.627957
H	1.377836	0.009793	3.358590
O	2.491466	-1.462959	0.903888
H	1.722815	-2.042733	0.913858
H	2.433535	-1.001337	0.039505
O	0.951613	2.229081	-0.937502
H	1.460005	1.409758	-1.152404
H	0.142772	2.150951	-1.456083
O	0.193857	-1.305715	-2.756575
H	0.154853	-2.206208	-2.419656
H	-0.535992	-0.855791	-2.308872
B	-1.911675	-0.469573	0.212393
F	-0.800776	-1.258820	0.522068
F	-3.072495	-1.250929	0.219273
F	-1.752750	0.053133	-1.101586

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	1.031084
O1	H8	1.024295
O1	H2	1.041920
H4	O11	0.994474
O5	H9	0.963249
O5	H6	0.990039
O7	H10	0.963322
O7	B22	1.456460
O11	H12	0.963310
O13	H14	0.962840
O13	H15	0.981636
O16	H17	0.987894
O16	H18	0.963978
O19	H20	0.962249
O19	H21	0.967238
B22	F25	1.423032
B22	F23	1.397464
B22	F24	1.399310

Solvation input


CPCM Dielectric	-0.07283308Eh
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	-858.02587024	Eh
Nuclear Repulsion	805.46189114	Eh
Electronic Energy	-1663.48776138	Eh
One Electron Energy	-2794.33700041	Eh
Two Electron Energy	1130.84923903	Eh
Potential Energy	-1710.74031354	Eh
Kinetic Energy	852.71444330	Eh
Virial Ratio	2.00622885

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.43900	-16.78990	1.64910
y	5.63806	-5.27568	0.36238
z	-0.55365	-0.17667	-0.73032
μ [Debye]			4.67596

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02587024	Eh
Dispersion correction	-0.00984573	Eh
Final Single Point Energy	-857.95113821	Eh
CPCM Dielectric	-0.07283308	Eh
Nuclear Repulsion	805.46189114	Eh

Report data

This HTML file

Title:	/7H2O/7H2O-BF3/water CONF29_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496419
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