/7H2O/7H2O-BF3/water CONF177

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF177_orca
O	0.516956	1.476801	1.443547
H	1.068738	0.647355	1.637827
H	0.995004	2.023446	0.681636
H	2.343249	-0.822011	2.539869
O	1.552232	0.867810	-2.252796
H	1.876337	0.079496	-1.758292
O	-1.669387	0.465870	0.629681
H	-0.374362	1.121311	1.084636
H	0.594205	0.753169	-2.295798
H	-2.400050	1.070739	0.801677
O	1.700167	-0.773263	1.824004
H	0.908466	-1.291967	2.113401
O	2.468325	-1.279144	-0.850719
H	2.225035	-1.133197	0.080707
H	1.911469	-2.011153	-1.135155
O	1.624519	2.737020	-0.386647
H	2.546867	2.894721	-0.157715
H	1.643858	2.075566	-1.131578
O	-0.659152	-1.902604	2.483733
H	-1.188484	-1.180936	2.116460
H	-0.809375	-2.629857	1.869662
B	-1.769110	-0.174146	-0.683675
F	-1.530668	0.743926	-1.727979
F	-0.794191	-1.175309	-0.747444
F	-3.040442	-0.726612	-0.866620

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	1.024518
O1	H2	1.014982
O1	H3	1.052549
H4	O11	0.963532
O5	H6	0.985402
O5	H9	0.965820
O7	H10	0.964011
O7	B22	1.464401
O11	H12	0.989745
O13	H14	0.973676
O13	H15	0.962720
O16	H17	0.963330
O16	H18	0.996402
O19	H21	0.963611
O19	H20	0.967412
B22	F24	1.398878
B22	F25	1.398203
B22	F23	1.410773

Solvation input


CPCM Dielectric	-0.07819416Eh
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	-858.02308261	Eh
Nuclear Repulsion	809.25877773	Eh
Electronic Energy	-1667.28186034	Eh
One Electron Energy	-2801.89650038	Eh
Two Electron Energy	1134.61464004	Eh
Potential Energy	-1710.71957836	Eh
Kinetic Energy	852.69649575	Eh
Virial Ratio	2.00624676

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.08544	-15.73113	2.35430
y	2.56570	-2.61627	-0.05058
z	10.61220	-7.23118	3.38101
μ [Debye]			10.47287

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02308261	Eh
Dispersion correction	-0.0101402	Eh
Final Single Point Energy	-857.94874959	Eh
CPCM Dielectric	-0.07819416	Eh
Nuclear Repulsion	809.25877773	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF177_orca
O	0.518250	1.477576	1.442289
H	1.068704	0.646866	1.635049
H	0.995961	2.024158	0.680321
H	2.338768	-0.822855	2.540970
O	1.550025	0.872196	-2.249245
H	1.873343	0.083379	-1.755372
O	-1.668523	0.467886	0.627213
H	-0.375580	1.125007	1.085995
H	0.594313	0.752973	-2.300218
H	-2.398743	1.073031	0.799772
O	1.700710	-0.773715	1.820438
H	0.906654	-1.289297	2.107806
O	2.469085	-1.279636	-0.851628
H	2.231227	-1.131085	0.081325
H	1.904819	-2.007380	-1.130908
O	1.629973	2.739143	-0.384994
H	2.552772	2.890308	-0.150826
H	1.649227	2.076663	-1.130020
O	-0.656811	-1.900967	2.482608
H	-1.190332	-1.183045	2.115806
H	-0.803105	-2.630110	1.870366
B	-1.771265	-0.177483	-0.683319
F	-1.534394	0.736198	-1.733098
F	-0.801131	-1.182167	-0.745735
F	-3.043754	-0.730645	-0.862206

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	1.024784
O1	H2	1.015005
O1	H3	1.052404
H4	O11	0.963690
O5	H6	0.985230
O5	H9	0.964468
O7	H10	0.963949
O7	B22	1.464429
O11	H12	0.989409
O13	H14	0.974189
O13	H15	0.962291
O16	H17	0.963973
O16	H18	0.997153
O19	H21	0.963271
O19	H20	0.966747
B22	F24	1.398015
B22	F25	1.399006
B22	F23	1.411721

Solvation input


CPCM Dielectric	-0.07833861Eh
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	-858.02303303	Eh
Nuclear Repulsion	809.07011045	Eh
Electronic Energy	-1667.09314347	Eh
One Electron Energy	-2801.50811707	Eh
Two Electron Energy	1134.41497360	Eh
Potential Energy	-1710.72060926	Eh
Kinetic Energy	852.69757623	Eh
Virial Ratio	2.00624542

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.11363	-15.75856	2.35508
y	2.60772	-2.65464	-0.04692
z	10.61551	-7.22648	3.38903
μ [Debye]			10.49061

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02303303	Eh
Dispersion correction	-0.01013783	Eh
Final Single Point Energy	-857.94877691	Eh
CPCM Dielectric	-0.07833861	Eh
Nuclear Repulsion	809.07011045	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF177_orca
O	0.518140	1.478739	1.439963
H	1.067919	0.648072	1.634892
H	0.999846	2.025075	0.680472
H	2.335117	-0.822919	2.539672
O	1.547053	0.877875	-2.245367
H	1.871150	0.088546	-1.753363
O	-1.668764	0.470351	0.623153
H	-0.374181	1.126176	1.079680
H	0.592305	0.756903	-2.297233
H	-2.398335	1.076298	0.795430
O	1.699985	-0.772733	1.816483
H	0.905272	-1.287693	2.103364
O	2.467965	-1.278015	-0.850318
H	2.230338	-1.130303	0.083116
H	1.900095	-2.003082	-1.128692
O	1.638716	2.741034	-0.381737
H	2.562782	2.882634	-0.144751
H	1.653213	2.079731	-1.129205
O	-0.653611	-1.900645	2.481679
H	-1.189004	-1.183817	2.116507
H	-0.797201	-2.629902	1.869296
B	-1.774449	-0.183199	-0.682890
F	-1.537713	0.724498	-1.739077
F	-0.807842	-1.190101	-0.741442
F	-3.048620	-0.736580	-0.857304

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	1.024862
O1	H2	1.015018
O1	H3	1.052307
H4	O11	0.963802
O5	H6	0.984960
O5	H9	0.963778
O7	H10	0.963911
O7	B22	1.464256
O11	H12	0.989471
O13	H14	0.974466
O13	H15	0.962128
O16	H17	0.964423
O16	H18	0.998118
O19	H21	0.963040
O19	H20	0.966353
B22	F24	1.397000
B22	F25	1.400058
B22	F23	1.412618

Solvation input


CPCM Dielectric	-0.07844277Eh
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	-858.02303499	Eh
Nuclear Repulsion	808.96443110	Eh
Electronic Energy	-1666.98746609	Eh
One Electron Energy	-2801.27930263	Eh
Two Electron Energy	1134.29183654	Eh
Potential Energy	-1710.72042430	Eh
Kinetic Energy	852.69738931	Eh
Virial Ratio	2.00624565

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.15043	-15.78985	2.36058
y	2.66722	-2.71200	-0.04478
z	10.61035	-7.21941	3.39094
μ [Debye]			10.50252

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02303499	Eh
Dispersion correction	-0.01013967	Eh
Final Single Point Energy	-857.94879557	Eh
CPCM Dielectric	-0.07844277	Eh
Nuclear Repulsion	808.9644311	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF177_orca
O	0.518140	1.478739	1.439963
H	1.067919	0.648072	1.634892
H	0.999846	2.025075	0.680472
H	2.335117	-0.822919	2.539672
O	1.547053	0.877875	-2.245367
H	1.871150	0.088546	-1.753363
O	-1.668764	0.470351	0.623153
H	-0.374181	1.126176	1.079680
H	0.592305	0.756903	-2.297233
H	-2.398335	1.076298	0.795430
O	1.699985	-0.772733	1.816483
H	0.905272	-1.287693	2.103364
O	2.467965	-1.278015	-0.850318
H	2.230338	-1.130303	0.083116
H	1.900095	-2.003082	-1.128692
O	1.638716	2.741034	-0.381737
H	2.562782	2.882634	-0.144751
H	1.653213	2.079731	-1.129205
O	-0.653611	-1.900645	2.481679
H	-1.189004	-1.183817	2.116507
H	-0.797201	-2.629902	1.869296
B	-1.774449	-0.183199	-0.682890
F	-1.537713	0.724498	-1.739077
F	-0.807842	-1.190101	-0.741442
F	-3.048620	-0.736580	-0.857304

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	1.024862
O1	H2	1.015018
O1	H3	1.052307
H4	O11	0.963802
O5	H6	0.984960
O5	H9	0.963778
O7	H10	0.963911
O7	B22	1.464256
O11	H12	0.989471
O13	H14	0.974466
O13	H15	0.962128
O16	H17	0.964423
O16	H18	0.998118
O19	H21	0.963040
O19	H20	0.966353
B22	F24	1.397000
B22	F25	1.400058
B22	F23	1.412618

Solvation input


CPCM Dielectric	-0.07844258Eh
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	-858.02303694	Eh
Nuclear Repulsion	808.96443110	Eh
Electronic Energy	-1666.98746804	Eh
One Electron Energy	-2801.27926767	Eh
Two Electron Energy	1134.29179963	Eh
Potential Energy	-1710.72061489	Eh
Kinetic Energy	852.69757795	Eh
Virial Ratio	2.00624543

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.15043	-15.79001	2.36041
y	2.66722	-2.71224	-0.04502
z	10.61035	-7.21940	3.39096
μ [Debye]			10.50232

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02303694	Eh
Dispersion correction	-0.01013967	Eh
Final Single Point Energy	-857.94879751	Eh
CPCM Dielectric	-0.07844258	Eh
Nuclear Repulsion	808.9644311	Eh

Report data

This HTML file

Title:	/7H2O/7H2O-BF3/water CONF177_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496397
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