/9H2O/7H2O-OH-H3O-BF3/water CONF43

Title:	/9H2O/7H2O-OH-H3O-BF3/water CONF43_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497630
Program:	Orca 5.0.4 - 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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/water CONF43_orca
B	0.864967	-1.420295	1.126022
F	0.692470	-2.785907	0.859504
F	-0.341894	-0.750837	0.900853
F	1.210140	-1.284221	2.493528
O	1.862555	-0.813977	0.255217
H	2.737497	-1.204515	0.353454
H	-1.976921	1.056220	1.215364
H	-1.242688	-2.611293	-1.087177
O	-2.329522	1.643185	0.536899
H	-1.073620	2.331944	-0.065056
O	1.001852	-0.805623	-2.353583
H	1.386377	-0.802606	-1.450617
H	-2.570816	1.045182	-0.205741
H	1.691719	-1.135858	-2.938029
O	-1.366594	-2.218133	-1.956886
H	-0.500867	-1.811121	-2.159931
O	1.763439	1.939120	0.690179
H	1.452570	1.907025	1.623590
H	1.896855	0.995241	0.463641
O	0.725205	1.576145	3.207646
H	-0.213878	1.676045	3.017526
H	0.863814	0.620230	3.192773
O	-0.492673	1.456711	-2.752317
H	-1.359756	1.043810	-2.563907
H	0.134585	0.703717	-2.696128
O	-0.260530	2.692233	-0.565599
H	0.594183	2.370321	-0.053180
H	-0.292331	2.220878	-1.488462
O	-2.719557	0.110745	-1.695478
H	-3.574238	0.017271	-2.127693
H	-2.294165	-0.779285	-1.736245

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	F4	1.416945
B1	F2	1.402028
B1	O5	1.456401
B1	F3	1.398352
O5	H6	0.963169
H7	O9	0.963935
H8	O15	0.962456
O9	H13	0.983537
H10	O26	1.020523
O11	H12	0.981436
O11	H14	0.962574
O15	H16	0.977941
O17	H18	0.984340
O17	H19	0.979810
O20	H21	0.963329
O20	H22	0.966026
O23	H24	0.978682
O23	H25	0.981636
O26	H28	1.036756
O26	H27	1.047251
O29	H31	0.987306
O29	H30	0.962303

Solvation input


CPCM Dielectric	-0.07867052Eh
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	-1010.61241136	Eh
Nuclear Repulsion	1099.32608728	Eh
Electronic Energy	-2109.93849863	Eh
One Electron Energy	-3590.50055495	Eh
Two Electron Energy	1480.56205632	Eh
Potential Energy	-2014.89771180	Eh
Kinetic Energy	1004.28530044	Eh
Virial Ratio	2.00630011

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.52690	6.04430	-0.48260
y	13.37763	-13.52532	-0.14770
z	-13.61954	11.90727	-1.71226
μ [Debye]			4.53736

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.61241136	Eh
Dispersion correction	-0.0137354	Eh
Final Single Point Energy	-1010.51630919	Eh
CPCM Dielectric	-0.07867052	Eh
Nuclear Repulsion	1099.32608728	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/water CONF43_orca
B	0.865001	-1.421133	1.125337
F	0.697168	-2.787607	0.860194
F	-0.343298	-0.755367	0.896958
F	1.206962	-1.282431	2.493350
O	1.862677	-0.813208	0.255742
H	2.738208	-1.202257	0.355149
H	-1.976319	1.058510	1.216799
H	-1.242941	-2.611976	-1.087783
O	-2.329203	1.643499	0.536629
H	-1.073446	2.332619	-0.065269
O	1.001784	-0.805281	-2.353303
H	1.387046	-0.802230	-1.450657
H	-2.569524	1.043426	-0.204548
H	1.690511	-1.137136	-2.938104
O	-1.367045	-2.217269	-1.956748
H	-0.501102	-1.810553	-2.159573
O	1.764075	1.939170	0.691058
H	1.452241	1.906290	1.624149
H	1.898088	0.995446	0.464042
O	0.723871	1.576587	3.208659
H	-0.214052	1.677008	3.013831
H	0.862580	0.620720	3.191649
O	-0.492900	1.456922	-2.752324
H	-1.360066	1.044180	-2.563879
H	0.134116	0.703635	-2.696915
O	-0.259676	2.691950	-0.565618
H	0.594515	2.369900	-0.052425
H	-0.291111	2.219514	-1.487845
O	-2.719848	0.111537	-1.695608
H	-3.576041	0.017611	-2.124777
H	-2.294587	-0.778449	-1.737123

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	F4	1.416910
B1	F2	1.402041
B1	O5	1.456408
B1	F3	1.398352
O5	H6	0.963221
H7	O9	0.964039
H8	O15	0.962443
O9	H13	0.983456
H10	O26	1.020632
O11	H12	0.981431
O11	H14	0.962530
O15	H16	0.977964
O17	H18	0.984368
O17	H19	0.979852
O20	H21	0.963194
O20	H22	0.966029
O23	H24	0.978695
O23	H25	0.981662
O26	H28	1.036671
O26	H27	1.047247
O29	H31	0.987241
O29	H30	0.962328

Solvation input


CPCM Dielectric	-0.07879360Eh
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	-1010.61238929	Eh
Nuclear Repulsion	1099.30025218	Eh
Electronic Energy	-2109.91264148	Eh
One Electron Energy	-3590.44297475	Eh
Two Electron Energy	1480.53033327	Eh
Potential Energy	-2014.89769599	Eh
Kinetic Energy	1004.28530669	Eh
Virial Ratio	2.00630008

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.52696	6.04459	-0.48237
y	13.38730	-13.53611	-0.14881
z	-13.61168	11.89866	-1.71302
μ [Debye]			4.53927

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.61238929	Eh
Dispersion correction	-0.01373565	Eh
Final Single Point Energy	-1010.51629899	Eh
CPCM Dielectric	-0.0787936	Eh
Nuclear Repulsion	1099.30025218	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/water CONF43_orca
B	0.865296	-1.421449	1.125477
F	0.696522	-2.787558	0.859194
F	-0.342772	-0.754801	0.898510
F	1.208179	-1.284167	2.493428
O	1.862836	-0.813154	0.255993
H	2.738147	-1.202889	0.354421
H	-1.976380	1.056846	1.216038
H	-1.242991	-2.611315	-1.087478
O	-2.328921	1.643633	0.537322
H	-1.072859	2.331709	-0.064687
O	1.001784	-0.805607	-2.353123
H	1.386778	-0.802189	-1.450369
H	-2.570718	1.045464	-0.204992
H	1.691064	-1.136605	-2.937769
O	-1.367096	-2.217440	-1.956819
H	-0.501308	-1.810477	-2.159804
O	1.764414	1.939138	0.690423
H	1.452675	1.907278	1.623549
H	1.897782	0.995122	0.464269
O	0.723313	1.577199	3.206810
H	-0.215292	1.677370	3.015014
H	0.861684	0.621247	3.191900
O	-0.492854	1.456650	-2.752174
H	-1.359958	1.043769	-2.563753
H	0.134409	0.703655	-2.696045
O	-0.259817	2.691992	-0.565456
H	0.595047	2.370262	-0.053195
H	-0.291835	2.220517	-1.488204
O	-2.720003	0.111453	-1.694936
H	-3.575347	0.017620	-2.125787
H	-2.294544	-0.778489	-1.735913

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	F4	1.416935
B1	F2	1.402015
B1	O5	1.456404
B1	F3	1.398343
O5	H6	0.963198
H7	O9	0.963981
H8	O15	0.962441
O9	H13	0.983515
H10	O26	1.020593
O11	H12	0.981426
O11	H14	0.962537
O15	H16	0.977963
O17	H18	0.984338
O17	H19	0.979846
O20	H21	0.963223
O20	H22	0.966030
O23	H24	0.978694
O23	H25	0.981637
O26	H28	1.036715
O26	H27	1.047241
O29	H31	0.987265
O29	H30	0.962315

Solvation input


CPCM Dielectric	-0.07872764Eh
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	-1010.61240983	Eh
Nuclear Repulsion	1099.29665497	Eh
Electronic Energy	-2109.90906480	Eh
One Electron Energy	-3590.44033040	Eh
Two Electron Energy	1480.53126560	Eh
Potential Energy	-2014.89810513	Eh
Kinetic Energy	1004.28569530	Eh
Virial Ratio	2.00629972

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.53108	6.04664	-0.48444
y	13.39239	-13.53806	-0.14567
z	-13.61232	11.90051	-1.71181
μ [Debye]			4.53709

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.61240983	Eh
Dispersion correction	-0.01373534	Eh
Final Single Point Energy	-1010.51632824	Eh
CPCM Dielectric	-0.07872764	Eh
Nuclear Repulsion	1099.29665497	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/water CONF43_orca
B	0.865689	-1.421920	1.125450
F	0.698065	-2.788259	0.859642
F	-0.342824	-0.756303	0.897793
F	1.208001	-1.283755	2.493460
O	1.863049	-0.813165	0.256054
H	2.738476	-1.202585	0.354527
H	-1.976276	1.058084	1.216996
H	-1.243487	-2.611125	-1.087714
O	-2.328705	1.643878	0.537389
H	-1.072899	2.332079	-0.064800
O	1.001867	-0.805466	-2.353065
H	1.386855	-0.802263	-1.450331
H	-2.569608	1.044789	-0.204483
H	1.690946	-1.136874	-2.937729
O	-1.367170	-2.217227	-1.957109
H	-0.501323	-1.810143	-2.159584
O	1.764602	1.939097	0.690646
H	1.453030	1.907265	1.623811
H	1.897836	0.995038	0.464452
O	0.722096	1.577420	3.206567
H	-0.216236	1.677935	3.013404
H	0.860356	0.621463	3.190928
O	-0.492836	1.456694	-2.752137
H	-1.360059	1.044116	-2.563621
H	0.134202	0.703514	-2.696171
O	-0.259535	2.691945	-0.565366
H	0.595069	2.369837	-0.052974
H	-0.291682	2.220606	-1.488183
O	-2.720014	0.111629	-1.694690
H	-3.575799	0.017980	-2.124701
H	-2.294856	-0.778451	-1.735887

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	F4	1.416940
B1	F2	1.402011
B1	O5	1.456420
B1	F3	1.398348
O5	H6	0.963181
H7	O9	0.963964
H8	O15	0.962445
O9	H13	0.983522
H10	O26	1.020603
O11	H12	0.981404
O11	H14	0.962545
O15	H16	0.977959
O17	H18	0.984321
O17	H19	0.979879
O20	H21	0.963266
O20	H22	0.966030
O23	H24	0.978690
O23	H25	0.981626
O26	H28	1.036718
O26	H27	1.047209
O29	H31	0.987268
O29	H30	0.962314

Solvation input


CPCM Dielectric	-0.07878030Eh
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	-1010.61238114	Eh
Nuclear Repulsion	1099.27660658	Eh
Electronic Energy	-2109.88898771	Eh
One Electron Energy	-3590.39758539	Eh
Two Electron Energy	1480.50859768	Eh
Potential Energy	-2014.89768537	Eh
Kinetic Energy	1004.28530423	Eh
Virial Ratio	2.00630008

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.53562	6.04948	-0.48614
y	13.39791	-13.54242	-0.14451
z	-13.61138	11.89966	-1.71172
μ [Debye]			4.53781

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.61238114	Eh
Dispersion correction	-0.0137353	Eh
Final Single Point Energy	-1010.51630804	Eh
CPCM Dielectric	-0.0787803	Eh
Nuclear Repulsion	1099.27660658	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/water CONF43_orca
B	0.866588	-1.423630	1.125028
F	0.703229	-2.790513	0.859568
F	-0.343409	-0.761372	0.895468
F	1.206544	-1.283922	2.493550
O	1.863608	-0.812662	0.256756
H	2.739484	-1.201041	0.355411
H	-1.975010	1.058112	1.217594
H	-1.243708	-2.611102	-1.088251
O	-2.327127	1.644633	0.538465
H	-1.071329	2.331776	-0.064217
O	1.001820	-0.805437	-2.352530
H	1.387367	-0.801652	-1.450058
H	-2.569886	1.046293	-0.203458
H	1.690269	-1.137873	-2.937360
O	-1.368005	-2.216062	-1.957029
H	-0.502016	-1.809475	-2.159969
O	1.765438	1.939127	0.690941
H	1.451883	1.907544	1.623426
H	1.898132	0.994880	0.464940
O	0.718720	1.578529	3.205165
H	-0.219171	1.679025	3.009769
H	0.857074	0.622587	3.190005
O	-0.493167	1.456621	-2.752246
H	-1.360321	1.044103	-2.563435
H	0.133901	0.703440	-2.696660
O	-0.258518	2.691781	-0.565678
H	0.596709	2.371282	-0.053350
H	-0.290616	2.219254	-1.487831
O	-2.720612	0.112715	-1.693231
H	-3.576942	0.018379	-2.122007
H	-2.295021	-0.777138	-1.734582

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	F4	1.417018
B1	F2	1.401972
B1	O5	1.456443
B1	F3	1.398348
O5	H6	0.963187
H7	O9	0.963955
H8	O15	0.962435
O9	H13	0.983561
H10	O26	1.020651
O11	H12	0.981385
O11	H14	0.962550
O15	H16	0.977975
O17	H18	0.984298
O17	H19	0.979942
O20	H21	0.963285
O20	H22	0.966021
O23	H24	0.978661
O23	H25	0.981624
O26	H28	1.036667
O26	H27	1.047193
O29	H31	0.987257
O29	H30	0.962315

Solvation input


CPCM Dielectric	-0.07885454Eh
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	-1010.61236262	Eh
Nuclear Repulsion	1099.22952267	Eh
Electronic Energy	-2109.84188529	Eh
One Electron Energy	-3590.30183167	Eh
Two Electron Energy	1480.45994638	Eh
Potential Energy	-2014.89766289	Eh
Kinetic Energy	1004.28530027	Eh
Virial Ratio	2.00630006

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.54543	6.05650	-0.48892
y	13.41774	-13.55987	-0.14213
z	-13.60645	11.89359	-1.71285
μ [Debye]			4.54201

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.61236262	Eh
Dispersion correction	-0.0137352	Eh
Final Single Point Energy	-1010.51631873	Eh
CPCM Dielectric	-0.07885454	Eh
Nuclear Repulsion	1099.22952267	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/water CONF43_orca
B	0.866588	-1.423630	1.125028
F	0.703229	-2.790513	0.859568
F	-0.343409	-0.761372	0.895468
F	1.206544	-1.283922	2.493550
O	1.863608	-0.812662	0.256756
H	2.739484	-1.201041	0.355411
H	-1.975010	1.058112	1.217594
H	-1.243708	-2.611102	-1.088251
O	-2.327127	1.644633	0.538465
H	-1.071329	2.331776	-0.064217
O	1.001820	-0.805437	-2.352530
H	1.387367	-0.801652	-1.450058
H	-2.569886	1.046293	-0.203458
H	1.690269	-1.137873	-2.937360
O	-1.368005	-2.216062	-1.957029
H	-0.502016	-1.809475	-2.159969
O	1.765438	1.939127	0.690941
H	1.451883	1.907544	1.623426
H	1.898132	0.994880	0.464940
O	0.718720	1.578529	3.205165
H	-0.219171	1.679025	3.009769
H	0.857074	0.622587	3.190005
O	-0.493167	1.456621	-2.752246
H	-1.360321	1.044103	-2.563435
H	0.133901	0.703440	-2.696660
O	-0.258518	2.691781	-0.565678
H	0.596709	2.371282	-0.053350
H	-0.290616	2.219254	-1.487831
O	-2.720612	0.112715	-1.693231
H	-3.576942	0.018379	-2.122007
H	-2.295021	-0.777138	-1.734582

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	F4	1.417018
B1	F2	1.401972
B1	O5	1.456443
B1	F3	1.398348
O5	H6	0.963187
H7	O9	0.963955
H8	O15	0.962435
O9	H13	0.983561
H10	O26	1.020651
O11	H12	0.981385
O11	H14	0.962550
O15	H16	0.977975
O17	H18	0.984298
O17	H19	0.979942
O20	H21	0.963285
O20	H22	0.966021
O23	H24	0.978661
O23	H25	0.981624
O26	H28	1.036667
O26	H27	1.047193
O29	H31	0.987257
O29	H30	0.962315

Solvation input


CPCM Dielectric	-0.07885620Eh
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	-1010.61236953	Eh
Nuclear Repulsion	1099.22952267	Eh
Electronic Energy	-2109.84189220	Eh
One Electron Energy	-3590.30192400	Eh
Two Electron Energy	1480.46003180	Eh
Potential Energy	-2014.89768935	Eh
Kinetic Energy	1004.28531982	Eh
Virial Ratio	2.00630005

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.54543	6.05634	-0.48909
y	13.41774	-13.55993	-0.14220
z	-13.60645	11.89343	-1.71302
μ [Debye]			4.54254

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.61236953	Eh
Dispersion correction	-0.0137352	Eh
Final Single Point Energy	-1010.51632564	Eh
CPCM Dielectric	-0.0788562	Eh
Nuclear Repulsion	1099.22952267	Eh

Report data

This HTML file

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

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