/7H2O/7H2O-BF3/water CONF137

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF137_orca
O	0.953338	1.327257	1.184109
H	1.723805	0.657954	1.247358
H	1.202345	2.018880	0.457698
H	2.548184	-1.133053	1.753069
O	0.916983	1.189034	-2.625974
H	-0.005592	0.994955	-2.391374
O	-1.003386	0.122237	0.220947
H	0.132833	0.798410	0.802905
H	1.418576	0.418106	-2.287286
H	-1.800364	0.625244	0.509610
O	2.840555	-0.399804	1.198472
H	2.716042	-0.709931	0.274855
O	-3.185442	1.521423	1.027184
H	-3.162034	1.475940	1.990275
H	-3.924792	0.956290	0.778589
O	1.500661	2.945158	-0.675984
H	0.811850	3.624300	-0.682739
H	1.305816	2.363290	-1.459313
O	2.126145	-1.001204	-1.367706
H	1.267959	-1.414072	-1.168861
H	2.614663	-1.646191	-1.891172
B	-1.158671	-1.318016	0.314556
F	-2.500866	-1.683900	0.202349
F	-0.440639	-1.930868	-0.750184
F	-0.637531	-1.818854	1.519947

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	1.033450
O1	H2	1.022539
O1	H8	1.047962
H4	O11	0.964735
O5	H9	0.980120
O5	H6	0.971519
O7	B22	1.451621
O7	H10	0.985655
O11	H12	0.982217
O13	H15	0.963231
O13	H14	0.964449
O16	H18	0.995057
O16	H17	0.967337
O19	H21	0.963678
O19	H20	0.972873
B22	F25	1.405487
B22	F23	1.395689
B22	F24	1.422965

Solvation input


CPCM Dielectric	-0.07953780Eh
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	-858.02114712	Eh
Nuclear Repulsion	796.84706242	Eh
Electronic Energy	-1654.86820954	Eh
One Electron Energy	-2777.76122752	Eh
Two Electron Energy	1122.89301798	Eh
Potential Energy	-1710.69180193	Eh
Kinetic Energy	852.67065481	Eh
Virial Ratio	2.00627498

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.04141	-10.55875	0.48265
y	15.44333	-14.17343	1.26990
z	-3.25078	3.22350	-0.02727
μ [Debye]			3.45380

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02114712	Eh
Dispersion correction	-0.00980465	Eh
Final Single Point Energy	-857.94705187	Eh
CPCM Dielectric	-0.0795378	Eh
Nuclear Repulsion	796.84706242	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF137_orca
O	0.952982	1.330371	1.183202
H	1.724076	0.661666	1.245631
H	1.200318	2.022699	0.456810
H	2.540833	-1.130940	1.748165
O	0.923221	1.189181	-2.620355
H	0.005689	0.994554	-2.396310
O	-1.004333	0.124286	0.219742
H	0.131441	0.800465	0.805889
H	1.416465	0.418278	-2.277100
H	-1.803010	0.622059	0.510959
O	2.839372	-0.397151	1.198881
H	2.717175	-0.704753	0.274064
O	-3.182559	1.517810	1.030785
H	-3.160637	1.473204	1.992676
H	-3.922420	0.952556	0.784645
O	1.501409	2.946046	-0.679997
H	0.816968	3.625428	-0.684186
H	1.297344	2.367390	-1.459583
O	2.127703	-1.007979	-1.367658
H	1.271383	-1.423811	-1.173106
H	2.616244	-1.652165	-1.891059
B	-1.160990	-1.315774	0.313917
F	-2.505110	-1.682285	0.202113
F	-0.444375	-1.927759	-0.752959
F	-0.638753	-1.820791	1.516172

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	1.033508
O1	H2	1.022570
O1	H8	1.047900
H4	O11	0.963994
O5	H9	0.977448
O5	H6	0.964334
O7	B22	1.451614
O7	H10	0.985124
O11	H12	0.982261
O13	H15	0.963063
O13	H14	0.963174
O16	H18	0.992089
O16	H17	0.964384
O19	H21	0.963118
O19	H20	0.971623
B22	F25	1.404703
B22	F23	1.397673
B22	F24	1.423477

Solvation input


CPCM Dielectric	-0.07955910Eh
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	-858.02120798	Eh
Nuclear Repulsion	796.92595596	Eh
Electronic Energy	-1654.94716394	Eh
One Electron Energy	-2777.89059045	Eh
Two Electron Energy	1122.94342651	Eh
Potential Energy	-1710.72104046	Eh
Kinetic Energy	852.69983248	Eh
Virial Ratio	2.00624062

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.05695	-10.57870	0.47825
y	15.43330	-14.15584	1.27746
z	-3.23656	3.21419	-0.02236
μ [Debye]			3.46760

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02120798	Eh
Dispersion correction	-0.00980385	Eh
Final Single Point Energy	-857.94717658	Eh
CPCM Dielectric	-0.0795591	Eh
Nuclear Repulsion	796.92595596	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF137_orca
O	0.951410	1.333976	1.182221
H	1.722675	0.665469	1.245941
H	1.200190	2.026046	0.456375
H	2.534087	-1.126637	1.745469
O	0.927750	1.189944	-2.615403
H	0.011493	0.992438	-2.398193
O	-1.005545	0.126488	0.217364
H	0.130967	0.802973	0.805254
H	1.418235	0.419173	-2.270889
H	-1.805352	0.620293	0.512574
O	2.837374	-0.393418	1.198247
H	2.716813	-0.702171	0.273630
O	-3.181050	1.513033	1.036697
H	-3.158181	1.468732	1.998278
H	-3.921578	0.947359	0.793504
O	1.501316	2.951421	-0.680028
H	0.812855	3.625383	-0.691964
H	1.307179	2.369486	-1.458524
O	2.129895	-1.015544	-1.367623
H	1.274994	-1.434102	-1.175104
H	2.618743	-1.659437	-1.890949
B	-1.163366	-1.313315	0.310916
F	-2.509896	-1.678005	0.201644
F	-0.450200	-1.925803	-0.758703
F	-0.640381	-1.821206	1.510613

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	1.033298
O1	H2	1.022649
O1	H8	1.047471
H4	O11	0.963870
O5	H9	0.976398
O5	H6	0.962141
O7	B22	1.451445
O7	H10	0.985233
O11	H12	0.982232
O13	H15	0.963074
O13	H14	0.962873
O16	H18	0.991158
O16	H17	0.963507
O19	H21	0.963037
O19	H20	0.971139
B22	F25	1.403830
B22	F23	1.399315
B22	F24	1.424020

Solvation input


CPCM Dielectric	-0.07950670Eh
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	-858.02118121	Eh
Nuclear Repulsion	796.85514725	Eh
Electronic Energy	-1654.87632846	Eh
One Electron Energy	-2777.75530472	Eh
Two Electron Energy	1122.87897626	Eh
Potential Energy	-1710.74035774	Eh
Kinetic Energy	852.71917653	Eh
Virial Ratio	2.00621776

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.09036	-10.59783	0.49253
y	15.40624	-14.13890	1.26734
z	-3.20895	3.18990	-0.01905
μ [Debye]			3.45637

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02118121	Eh
Dispersion correction	-0.00980132	Eh
Final Single Point Energy	-857.94719637	Eh
CPCM Dielectric	-0.0795067	Eh
Nuclear Repulsion	796.85514725	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF137_orca
O	0.951410	1.333976	1.182221
H	1.722675	0.665469	1.245941
H	1.200190	2.026046	0.456375
H	2.534087	-1.126637	1.745469
O	0.927750	1.189944	-2.615403
H	0.011493	0.992438	-2.398193
O	-1.005545	0.126488	0.217364
H	0.130967	0.802973	0.805254
H	1.418235	0.419173	-2.270889
H	-1.805352	0.620293	0.512574
O	2.837374	-0.393418	1.198247
H	2.716813	-0.702171	0.273630
O	-3.181050	1.513033	1.036697
H	-3.158181	1.468732	1.998278
H	-3.921578	0.947359	0.793504
O	1.501316	2.951421	-0.680028
H	0.812855	3.625383	-0.691964
H	1.307179	2.369486	-1.458524
O	2.129895	-1.015544	-1.367623
H	1.274994	-1.434102	-1.175104
H	2.618743	-1.659437	-1.890949
B	-1.163366	-1.313315	0.310916
F	-2.509896	-1.678005	0.201644
F	-0.450200	-1.925803	-0.758703
F	-0.640381	-1.821206	1.510613

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	1.033298
O1	H2	1.022649
O1	H8	1.047471
H4	O11	0.963870
O5	H9	0.976398
O5	H6	0.962141
O7	B22	1.451445
O7	H10	0.985233
O11	H12	0.982232
O13	H15	0.963074
O13	H14	0.962873
O16	H18	0.991158
O16	H17	0.963507
O19	H21	0.963037
O19	H20	0.971139
B22	F25	1.403830
B22	F23	1.399315
B22	F24	1.424020

Solvation input


CPCM Dielectric	-0.07950583Eh
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	-858.02111259	Eh
Nuclear Repulsion	796.85514725	Eh
Electronic Energy	-1654.87625984	Eh
One Electron Energy	-2777.74988057	Eh
Two Electron Energy	1122.87362073	Eh
Potential Energy	-1710.73466361	Eh
Kinetic Energy	852.71355102	Eh
Virial Ratio	2.00622432

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.09036	-10.59759	0.49277
y	15.40624	-14.13841	1.26783
z	-3.20895	3.18983	-0.01913
μ [Debye]			3.45777

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02111259	Eh
Dispersion correction	-0.00980132	Eh
Final Single Point Energy	-857.94712775	Eh
CPCM Dielectric	-0.07950583	Eh
Nuclear Repulsion	796.85514725	Eh

Report data

This HTML file

Title:	/7H2O/7H2O-BF3/water CONF137_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496367
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