/15H2O/14H2OBF3OH/water CONF223

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/water CONF223_orca
B	-2.004293	0.948438	0.967485
F	-2.033493	1.325160	2.326948
F	-2.992082	-0.026618	0.756173
F	-2.326355	2.097758	0.203206
O	-0.723789	0.390051	0.592674
H	2.873015	1.131010	-2.639069
H	0.935721	0.108266	3.803271
O	-2.925069	-2.181433	-1.463815
H	-3.217043	-1.566910	-0.781238
O	2.120686	2.122416	1.734142
H	1.605516	1.743165	2.477725
H	-2.603198	-2.970569	-0.968603
H	1.525577	2.778582	1.323093
O	3.274511	0.274150	-2.469063
H	2.635280	-0.371530	-2.845502
O	0.655598	1.049643	3.812656
H	-0.227712	1.054472	3.428649
O	1.147380	-1.725663	1.010586
H	0.359706	-1.159535	0.933962
H	1.886280	-1.136749	0.689724
O	-1.378924	1.840373	-2.771546
H	-1.892057	2.117485	-2.004090
H	-1.227498	0.884622	-2.612717
O	3.033278	-0.033553	0.283396
H	3.074837	0.125869	-0.681842
H	2.701376	0.791394	0.698273
O	0.614138	-3.754314	-0.702000
H	0.844376	-3.028272	-0.078535
H	0.426523	-3.300763	-1.529042
O	-0.735474	-0.741732	-2.050481
H	-0.534258	-0.417266	-1.155555
H	-1.524313	-1.326057	-1.919274
O	-1.965303	-4.322277	-0.102472
H	-1.007700	-4.169184	-0.276661
H	-2.187072	-5.087632	-0.642032
O	0.428765	3.967180	0.456324
H	0.637651	3.568510	-0.415615
H	-0.457967	3.648724	0.649794
O	1.529033	-1.547184	3.705473
H	1.401866	-1.682087	2.740578
H	2.480843	-1.444001	3.804809
O	1.462832	-1.485437	-3.488911
H	0.663423	-1.284248	-2.957158
H	1.757966	-2.345915	-3.176032
O	1.071960	2.572770	-1.810894
H	0.203428	2.350622	-2.218602
H	0.001207	1.008300	0.740029
H	1.276717	1.796765	-1.277267

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	O5	1.446364
B1	F2	1.410997
B1	F4	1.417315
B1	F3	1.403964
O5	H47	0.964139
H6	O14	0.961410
H7	O16	0.982216
O8	H9	0.963742
O8	H12	0.985683
O10	H11	0.980891
O10	H13	0.976560
O14	H15	0.983476
O16	H17	0.963183
O18	H20	0.997870
O18	H19	0.973038
O21	H23	0.980620
O21	H22	0.963891
O24	H26	0.981234
O24	H25	0.979197
O27	H28	0.984304
O27	H29	0.961721
O30	H31	0.972964
O30	H32	0.990413
O33	H34	0.985283
O33	H35	0.962328
O36	H38	0.961841
O36	H37	0.981249
O39	H41	0.962526
O39	H40	0.982544
O42	H44	0.961987
O42	H43	0.980965
O45	H48	0.963777
O45	H46	0.984847

Solvation input


CPCM Dielectric	-0.17083292Eh
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	-1467.89055415	Eh
Nuclear Repulsion	2058.13672665	Eh
Electronic Energy	-3526.02728079	Eh
One Electron Energy	-6154.47883896	Eh
Two Electron Energy	2628.45155817	Eh
Potential Energy	-2926.65617211	Eh
Kinetic Energy	1458.76561796	Eh
Virial Ratio	2.00625524

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	22.00455	-21.93452	0.07002
y	-12.25519	9.75390	-2.50130
z	-11.26089	9.59730	-1.66360
μ [Debye]			7.63764

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.89055415	Eh
Dispersion correction	-0.02313049	Eh
Final Single Point Energy	-1467.75189274	Eh
CPCM Dielectric	-0.17083292	Eh
Nuclear Repulsion	2058.13672665	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/water CONF223_orca
B	-2.003318	0.947224	0.966740
F	-2.031567	1.324345	2.326685
F	-2.990226	-0.029150	0.757713
F	-2.328235	2.095743	0.202981
O	-0.722969	0.390787	0.590205
H	2.880663	1.132379	-2.646406
H	0.935347	0.109621	3.804621
O	-2.926919	-2.181323	-1.465973
H	-3.219777	-1.570013	-0.781222
O	2.124381	2.124413	1.735839
H	1.607915	1.740421	2.475979
H	-2.603262	-2.969700	-0.970896
H	1.525949	2.775848	1.321711
O	3.274091	0.272998	-2.464775
H	2.633691	-0.369917	-2.843730
O	0.656718	1.051466	3.813803
H	-0.226531	1.055603	3.429209
O	1.147179	-1.726645	1.011205
H	0.360725	-1.159140	0.933110
H	1.887015	-1.138926	0.691107
O	-1.382094	1.840851	-2.771566
H	-1.891451	2.114063	-2.000510
H	-1.228923	0.884987	-2.617761
O	3.035653	-0.033703	0.284983
H	3.076660	0.126138	-0.680224
H	2.704088	0.790876	0.700226
O	0.613359	-3.753480	-0.701669
H	0.843624	-3.026930	-0.078675
H	0.426050	-3.299737	-1.528952
O	-0.735122	-0.740670	-2.050887
H	-0.535688	-0.414151	-1.155988
H	-1.523195	-1.325010	-1.918495
O	-1.965897	-4.321000	-0.101327
H	-1.008467	-4.168712	-0.276349
H	-2.189161	-5.087634	-0.638253
O	0.426065	3.965815	0.458857
H	0.633909	3.567317	-0.413202
H	-0.460420	3.645792	0.652485
O	1.526881	-1.546254	3.705971
H	1.401165	-1.680807	2.740932
H	2.478485	-1.445439	3.808046
O	1.463393	-1.484903	-3.489469
H	0.663872	-1.283173	-2.958189
H	1.757336	-2.345644	-3.176830
O	1.068771	2.575717	-1.810349
H	0.201426	2.350125	-2.218155
H	0.001535	1.010205	0.734598
H	1.283159	1.796119	-1.286226

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	O5	1.445923
B1	F2	1.411548
B1	F4	1.417037
B1	F3	1.403918
O5	H47	0.964072
H6	O14	0.962451
H7	O16	0.982237
O8	H9	0.963509
O8	H12	0.985593
O10	H11	0.980813
O10	H13	0.976724
O14	H15	0.983391
O16	H17	0.963358
O18	H20	0.997614
O18	H19	0.972970
O21	H23	0.980201
O21	H22	0.963648
O24	H26	0.980965
O24	H25	0.979212
O27	H28	0.984387
O27	H29	0.961959
O30	H31	0.973259
O30	H32	0.989970
O33	H34	0.985138
O33	H35	0.962218
O36	H38	0.962165
O36	H37	0.981064
O39	H41	0.962358
O39	H40	0.982451
O42	H44	0.961780
O42	H43	0.980911
O45	H48	0.963556
O45	H46	0.984624

Solvation input


CPCM Dielectric	-0.17104354Eh
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	-1467.89049112	Eh
Nuclear Repulsion	2058.00964393	Eh
Electronic Energy	-3525.90013505	Eh
One Electron Energy	-6154.22579000	Eh
Two Electron Energy	2628.32565495	Eh
Potential Energy	-2926.65725696	Eh
Kinetic Energy	1458.76676584	Eh
Virial Ratio	2.00625441

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	22.00842	-21.92161	0.08680
y	-12.25349	9.73705	-2.51644
z	-11.27987	9.58816	-1.69171
μ [Debye]			7.71045

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.89049112	Eh
Dispersion correction	-0.02312454	Eh
Final Single Point Energy	-1467.75189602	Eh
CPCM Dielectric	-0.17104354	Eh
Nuclear Repulsion	2058.00964393	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/water CONF223_orca
B	-2.003318	0.947224	0.966740
F	-2.031567	1.324345	2.326685
F	-2.990226	-0.029150	0.757713
F	-2.328235	2.095743	0.202981
O	-0.722969	0.390787	0.590205
H	2.880663	1.132379	-2.646406
H	0.935347	0.109621	3.804621
O	-2.926919	-2.181323	-1.465973
H	-3.219777	-1.570013	-0.781222
O	2.124381	2.124413	1.735839
H	1.607915	1.740421	2.475979
H	-2.603262	-2.969700	-0.970896
H	1.525949	2.775848	1.321711
O	3.274091	0.272998	-2.464775
H	2.633691	-0.369917	-2.843730
O	0.656718	1.051466	3.813803
H	-0.226531	1.055603	3.429209
O	1.147179	-1.726645	1.011205
H	0.360725	-1.159140	0.933110
H	1.887015	-1.138926	0.691107
O	-1.382094	1.840851	-2.771566
H	-1.891451	2.114063	-2.000510
H	-1.228923	0.884987	-2.617761
O	3.035653	-0.033703	0.284983
H	3.076660	0.126138	-0.680224
H	2.704088	0.790876	0.700226
O	0.613359	-3.753480	-0.701669
H	0.843624	-3.026930	-0.078675
H	0.426050	-3.299737	-1.528952
O	-0.735122	-0.740670	-2.050887
H	-0.535688	-0.414151	-1.155988
H	-1.523195	-1.325010	-1.918495
O	-1.965897	-4.321000	-0.101327
H	-1.008467	-4.168712	-0.276349
H	-2.189161	-5.087634	-0.638253
O	0.426065	3.965815	0.458857
H	0.633909	3.567317	-0.413202
H	-0.460420	3.645792	0.652485
O	1.526881	-1.546254	3.705971
H	1.401165	-1.680807	2.740932
H	2.478485	-1.445439	3.808046
O	1.463393	-1.484903	-3.489469
H	0.663872	-1.283173	-2.958189
H	1.757336	-2.345644	-3.176830
O	1.068771	2.575717	-1.810349
H	0.201426	2.350125	-2.218155
H	0.001535	1.010205	0.734598
H	1.283159	1.796119	-1.286226

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	O5	1.445923
B1	F2	1.411548
B1	F4	1.417037
B1	F3	1.403918
O5	H47	0.964072
H6	O14	0.962451
H7	O16	0.982237
O8	H9	0.963509
O8	H12	0.985593
O10	H11	0.980813
O10	H13	0.976724
O14	H15	0.983391
O16	H17	0.963358
O18	H20	0.997614
O18	H19	0.972970
O21	H23	0.980201
O21	H22	0.963648
O24	H26	0.980965
O24	H25	0.979212
O27	H28	0.984387
O27	H29	0.961959
O30	H31	0.973259
O30	H32	0.989970
O33	H34	0.985138
O33	H35	0.962218
O36	H38	0.962165
O36	H37	0.981064
O39	H41	0.962358
O39	H40	0.982451
O42	H44	0.961780
O42	H43	0.980911
O45	H48	0.963556
O45	H46	0.984624

Solvation input


CPCM Dielectric	-0.17104465Eh
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	-1467.89050272	Eh
Nuclear Repulsion	2058.00964393	Eh
Electronic Energy	-3525.90014665	Eh
One Electron Energy	-6154.22613559	Eh
Two Electron Energy	2628.32598894	Eh
Potential Energy	-2926.65788473	Eh
Kinetic Energy	1458.76738201	Eh
Virial Ratio	2.00625399

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	22.00842	-21.92152	0.08690
y	-12.25349	9.73689	-2.51660
z	-11.27987	9.58816	-1.69171
μ [Debye]			7.71079

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.89050272	Eh
Dispersion correction	-0.02312454	Eh
Final Single Point Energy	-1467.75190761	Eh
CPCM Dielectric	-0.17104465	Eh
Nuclear Repulsion	2058.00964393	Eh

Report data

This HTML file

Title:	/15H2O/14H2OBF3OH/water CONF223_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496661
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H29BF3O15
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