/9H2O/9Agua-BF3/water CONF152

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF152_orca
B	0.058232	-1.660357	-0.508472
F	1.092282	-2.312001	-1.164969
F	-1.106700	-2.416549	-0.530543
F	0.426994	-1.425390	0.830757
O	-0.215673	-0.378577	-1.216390
H	-1.115257	0.107522	-0.951423
H	0.548666	0.336286	-1.256929
H	-0.327506	4.259064	-0.315929
H	3.019009	1.826723	1.221163
H	0.829434	1.124364	1.717900
O	1.495356	1.427666	-1.377882
H	2.209538	1.363621	-0.693928
O	-2.328397	0.753029	-0.591649
H	-2.338320	0.714542	0.398271
H	0.965114	2.201249	-1.106786
H	-3.038530	0.145940	-0.902767
O	3.416689	1.346239	0.489722
H	3.441054	0.412656	0.794737
O	-0.249159	3.302125	-0.268129
H	-1.118680	2.961011	-0.502196
O	0.314902	1.854603	2.077399
H	0.163343	2.438426	1.310949
O	-4.092587	-1.104940	-1.540302
H	-3.995146	-1.017067	-2.493681
H	-3.564775	-1.878828	-1.323789
O	-2.133176	0.627790	2.083002
H	-1.259105	1.071134	2.162830
H	-1.943494	-0.303326	2.234020
O	3.359683	-1.268645	1.284058
H	3.625349	-1.744706	0.491132
H	2.403818	-1.384752	1.311999

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F2	1.387403
B1	F4	1.408804
B1	O5	1.489675
B1	F3	1.389021
O5	H6	1.056291
O5	H7	1.047324
H8	O19	0.961330
H9	O17	0.961260
H10	O21	0.962929
O11	H12	0.990934
O11	H15	0.976258
O13	H16	0.984703
O13	H14	0.990718
O17	H18	0.982448
O19	H20	0.962919
O21	H22	0.975328
O23	H24	0.962366
O23	H25	0.961440
O26	H27	0.983324
O26	H28	0.962166
O29	H31	0.963296
O29	H30	0.962260

Solvation input


CPCM Dielectric	-0.09248970Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1010.59674533	Eh
Nuclear Repulsion	1072.15489205	Eh
Electronic Energy	-2082.75163738	Eh
One Electron Energy	-3536.05562692	Eh
Two Electron Energy	1453.30398954	Eh
Potential Energy	-2014.94062095	Eh
Kinetic Energy	1004.34387562	Eh
Virial Ratio	2.00622583

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.83822	0.72555	-1.11268
y	19.91458	-17.53820	2.37638
z	3.44566	-3.91799	-0.47233
μ [Debye]			6.77681

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.59674533	Eh
Dispersion correction	-0.01311804	Eh
Final Single Point Energy	-1010.51026996	Eh
CPCM Dielectric	-0.0924897	Eh
Nuclear Repulsion	1072.15489205	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF152_orca
B	0.058007	-1.660531	-0.506518
F	1.096706	-2.310838	-1.158113
F	-1.105997	-2.419394	-0.534002
F	0.419065	-1.422979	0.834649
O	-0.213749	-0.379612	-1.215663
H	-1.113884	0.106446	-0.952560
H	0.549545	0.336051	-1.254777
H	-0.320724	4.258920	-0.314827
H	3.021072	1.831613	1.217540
H	0.835313	1.127524	1.717975
O	1.495475	1.428347	-1.379255
H	2.211273	1.364669	-0.696677
O	-2.325759	0.753770	-0.592692
H	-2.337134	0.713769	0.397288
H	0.964713	2.200711	-1.105549
H	-3.035868	0.147508	-0.905213
O	3.418494	1.345348	0.487905
H	3.437537	0.412749	0.796379
O	-0.251929	3.299785	-0.265579
H	-1.124867	2.966805	-0.501797
O	0.313372	1.852458	2.077792
H	0.160524	2.436786	1.312006
O	-4.090577	-1.101245	-1.537591
H	-4.001435	-1.016789	-2.492801
H	-3.569392	-1.882452	-1.324173
O	-2.134961	0.625733	2.082381
H	-1.261511	1.070193	2.161405
H	-1.942733	-0.305595	2.231490
O	3.359658	-1.269092	1.284252
H	3.630818	-1.747017	0.493417
H	2.401911	-1.384775	1.305479

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F2	1.387938
B1	F4	1.409086
B1	O5	1.489124
B1	F3	1.389796
O5	H6	1.056276
O5	H7	1.047054
H8	O19	0.962859
H9	O17	0.962686
H10	O21	0.963026
O11	H12	0.991128
O11	H15	0.976304
O13	H16	0.984621
O13	H14	0.990853
O17	H18	0.982476
O19	H20	0.963688
O21	H22	0.975310
O23	H24	0.963071
O23	H25	0.963050
O26	H27	0.983211
O26	H28	0.962578
O29	H31	0.964942
O29	H30	0.962995

Solvation input


CPCM Dielectric	-0.09255381Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1010.59687279	Eh
Nuclear Repulsion	1072.17639788	Eh
Electronic Energy	-2082.77327067	Eh
One Electron Energy	-3536.13726821	Eh
Two Electron Energy	1453.36399753	Eh
Potential Energy	-2014.91910115	Eh
Kinetic Energy	1004.32222836	Eh
Virial Ratio	2.00624764

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.83383	0.71911	-1.11472
y	19.91971	-17.53562	2.38409
z	3.41684	-3.90504	-0.48820
μ [Debye]			6.80367

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.59687279	Eh
Dispersion correction	-0.01311806	Eh
Final Single Point Energy	-1010.51038811	Eh
CPCM Dielectric	-0.09255381	Eh
Nuclear Repulsion	1072.17639788	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF152_orca
B	0.059549	-1.660758	-0.504011
F	1.099410	-2.311859	-1.153997
F	-1.103890	-2.421726	-0.531290
F	0.418270	-1.420627	0.837520
O	-0.211888	-0.381764	-1.215321
H	-1.109882	0.106708	-0.948992
H	0.551719	0.332923	-1.259697
H	-0.315974	4.258987	-0.312012
H	3.023525	1.832185	1.217298
H	0.836223	1.128940	1.719788
O	1.495429	1.429316	-1.379627
H	2.209944	1.365825	-0.695696
O	-2.324004	0.753192	-0.596849
H	-2.335603	0.717970	0.393400
H	0.962699	2.200106	-1.105020
H	-3.033195	0.143581	-0.905912
O	3.420163	1.346993	0.485883
H	3.440298	0.413445	0.791724
O	-0.254582	3.298727	-0.263576
H	-1.130681	2.972837	-0.499628
O	0.312146	1.852863	2.078582
H	0.158003	2.434976	1.311262
O	-4.093601	-1.098319	-1.535768
H	-4.005696	-1.014194	-2.491363
H	-3.573319	-1.881107	-1.323191
O	-2.136107	0.624294	2.079127
H	-1.261045	1.065181	2.159852
H	-1.946238	-0.308019	2.226423
O	3.358587	-1.267800	1.284119
H	3.632432	-1.748982	0.495783
H	2.400269	-1.385011	1.303355

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F2	1.388425
B1	F4	1.409273
B1	O5	1.488444
B1	F3	1.390470
O5	H6	1.056376
O5	H7	1.046825
H8	O19	0.963439
H9	O17	0.963172
H10	O21	0.963044
O11	H12	0.991123
O11	H15	0.976385
O13	H16	0.984935
O13	H14	0.990943
O17	H18	0.982576
O19	H20	0.964092
O21	H22	0.975395
O23	H24	0.963310
O23	H25	0.963659
O26	H27	0.983174
O26	H28	0.962784
O29	H31	0.965651
O29	H30	0.963328

Solvation input


CPCM Dielectric	-0.09262774Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1010.59688956	Eh
Nuclear Repulsion	1072.12233616	Eh
Electronic Energy	-2082.71922572	Eh
One Electron Energy	-3536.04174577	Eh
Two Electron Energy	1453.32252005	Eh
Potential Energy	-2014.91239712	Eh
Kinetic Energy	1004.31550756	Eh
Virial Ratio	2.00625439

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.84206	0.72824	-1.11382
y	19.91954	-17.53826	2.38128
z	3.39180	-3.88360	-0.49180
μ [Debye]			6.79803

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.59688956	Eh
Dispersion correction	-0.01311704	Eh
Final Single Point Energy	-1010.5104025	Eh
CPCM Dielectric	-0.09262774	Eh
Nuclear Repulsion	1072.12233616	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF152_orca
B	0.059549	-1.660758	-0.504011
F	1.099410	-2.311859	-1.153997
F	-1.103890	-2.421726	-0.531290
F	0.418270	-1.420627	0.837520
O	-0.211888	-0.381764	-1.215321
H	-1.109882	0.106708	-0.948992
H	0.551719	0.332923	-1.259697
H	-0.315974	4.258987	-0.312012
H	3.023525	1.832185	1.217298
H	0.836223	1.128940	1.719788
O	1.495429	1.429316	-1.379627
H	2.209944	1.365825	-0.695696
O	-2.324004	0.753192	-0.596849
H	-2.335603	0.717970	0.393400
H	0.962699	2.200106	-1.105020
H	-3.033195	0.143581	-0.905912
O	3.420163	1.346993	0.485883
H	3.440298	0.413445	0.791724
O	-0.254582	3.298727	-0.263576
H	-1.130681	2.972837	-0.499628
O	0.312146	1.852863	2.078582
H	0.158003	2.434976	1.311262
O	-4.093601	-1.098319	-1.535768
H	-4.005696	-1.014194	-2.491363
H	-3.573319	-1.881107	-1.323191
O	-2.136107	0.624294	2.079127
H	-1.261045	1.065181	2.159852
H	-1.946238	-0.308019	2.226423
O	3.358587	-1.267800	1.284119
H	3.632432	-1.748982	0.495783
H	2.400269	-1.385011	1.303355

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F2	1.388425
B1	F4	1.409273
B1	O5	1.488444
B1	F3	1.390470
O5	H6	1.056376
O5	H7	1.046825
H8	O19	0.963439
H9	O17	0.963172
H10	O21	0.963044
O11	H12	0.991123
O11	H15	0.976385
O13	H16	0.984935
O13	H14	0.990943
O17	H18	0.982576
O19	H20	0.964092
O21	H22	0.975395
O23	H24	0.963310
O23	H25	0.963659
O26	H27	0.983174
O26	H28	0.962784
O29	H31	0.965651
O29	H30	0.963328

Solvation input


CPCM Dielectric	-0.09262765Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1010.59691450	Eh
Nuclear Repulsion	1072.12233616	Eh
Electronic Energy	-2082.71925066	Eh
One Electron Energy	-3536.04311114	Eh
Two Electron Energy	1453.32386048	Eh
Potential Energy	-2014.91414214	Eh
Kinetic Energy	1004.31722764	Eh
Virial Ratio	2.00625269

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.84206	0.72831	-1.11375
y	19.91954	-17.53815	2.38139
z	3.39180	-3.88367	-0.49187
μ [Debye]			6.79825

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.5969145	Eh
Dispersion correction	-0.01311704	Eh
Final Single Point Energy	-1010.51042745	Eh
CPCM Dielectric	-0.09262765	Eh
Nuclear Repulsion	1072.12233616	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-BF3/water CONF152_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497958
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H18BF3O9
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