/9H2O/7H2O-OH-H3O-BF3/gas CONF95

Title:	/9H2O/7H2O-OH-H3O-BF3/gas CONF95_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497766
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 )

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF95_orca
B	0.183119	-1.500221	1.302914
F	-0.382073	-0.980020	0.128398
F	-0.832146	-1.689857	2.255848
F	0.812194	-2.703045	1.030575
O	1.155865	-0.491984	1.784513
H	1.466039	-0.721420	2.664882
H	-2.718879	0.823688	0.624248
H	2.948318	0.497266	-2.865835
O	-2.306546	1.660064	0.297311
H	-1.838242	1.663243	-1.022667
O	0.276607	2.021554	1.393260
H	0.420748	2.549406	2.180525
H	-1.513566	1.806648	0.844050
H	0.610671	1.113969	1.587851
O	2.240014	0.416252	-2.223759
H	2.605747	-0.106906	-1.460146
O	0.911801	2.692252	-1.287351
H	1.520350	1.996806	-1.602011
H	0.863665	2.589929	-0.320416
O	-3.297089	-0.646075	1.278833
H	-3.524478	-1.276784	0.593164
H	-2.538399	-1.040461	1.733260
O	-0.368071	-0.520804	-2.669244
H	-0.449753	-1.051741	-1.866874
H	0.580243	-0.292212	-2.701473
O	-1.347127	1.747978	-1.965880
H	-0.463755	2.235519	-1.768166
H	-1.062970	0.826602	-2.295428
O	3.135872	-0.921793	-0.143204
H	2.985675	-1.867593	-0.225921
H	2.550281	-0.668760	0.595461

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	F3	1.405279
B1	F2	1.403403
B1	O5	1.481457
B1	F4	1.384446
O5	H6	0.961196
H7	O9	0.988145
H8	O15	0.959437
O9	H13	0.974283
H10	O26	1.066782
O11	H14	0.986496
O11	H12	0.958744
O15	H16	0.995269
O17	H19	0.973525
O17	H18	0.976211
O20	H22	0.968326
O20	H21	0.958979
O23	H24	0.965590
O23	H25	0.976008
O26	H28	1.018961
O26	H27	1.028170
O29	H31	0.975996
O29	H30	0.961217

Total SCF energy

	Value	Units
Total Energy	-1010.56467457	Eh
Nuclear Repulsion	1103.26270306	Eh
Electronic Energy	-2113.82737763	Eh
One Electron Energy	-3599.20445885	Eh
Two Electron Energy	1485.37708122	Eh
Potential Energy	-2014.97899697	Eh
Kinetic Energy	1004.41432240	Eh
Virial Ratio	2.00612332

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.34167	-0.92167	1.42000
y	15.52747	-15.19316	0.33431
z	-10.17840	10.38981	0.21141
μ [Debye]			3.74676

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56467457	Eh
Dispersion correction	-0.01350359	Eh
Final Single Point Energy	-1010.46394907	Eh
Nuclear Repulsion	1103.26270306	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF95_orca
B	0.181488	-1.500318	1.305247
F	-0.383230	-0.979193	0.130509
F	-0.833796	-1.687218	2.259775
F	0.807621	-2.704915	1.033491
O	1.156543	-0.493431	1.785268
H	1.467162	-0.722651	2.665590
H	-2.718431	0.822718	0.623470
H	2.946604	0.499141	-2.868191
O	-2.307474	1.659525	0.296735
H	-1.837141	1.660141	-1.022077
O	0.276409	2.020713	1.393054
H	0.421954	2.549875	2.179409
H	-1.514277	1.806949	0.842965
H	0.615901	1.115263	1.586426
O	2.239518	0.415891	-2.225386
H	2.609641	-0.100821	-1.459320
O	0.911755	2.692329	-1.287700
H	1.520371	1.996750	-1.601696
H	0.863112	2.590394	-0.320839
O	-3.297971	-0.647736	1.277727
H	-3.519946	-1.278448	0.589650
H	-2.540447	-1.040770	1.734709
O	-0.368065	-0.520937	-2.667623
H	-0.449012	-1.052246	-1.865589
H	0.579972	-0.292716	-2.700941
O	-1.347350	1.749206	-1.965834
H	-0.464505	2.237435	-1.767184
H	-1.062165	0.829347	-2.298201
O	3.134338	-0.922268	-0.144297
H	2.986939	-1.868603	-0.228060
H	2.548599	-0.671900	0.595631

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	F3	1.406007
B1	F2	1.403740
B1	O5	1.481544
B1	F4	1.384539
O5	H6	0.961245
H7	O9	0.987870
H8	O15	0.959218
O9	H13	0.974301
H10	O26	1.067008
O11	H14	0.986148
O11	H12	0.958932
O15	H16	0.995409
O17	H19	0.973436
O17	H18	0.976134
O20	H22	0.968066
O20	H21	0.959438
O23	H24	0.965453
O23	H25	0.975689
O26	H28	1.018793
O26	H27	1.028224
O29	H31	0.976354
O29	H30	0.961401

Total SCF energy

	Value	Units
Total Energy	-1010.56462277	Eh
Nuclear Repulsion	1103.13854349	Eh
Electronic Energy	-2113.70316626	Eh
One Electron Energy	-3598.96135412	Eh
Two Electron Energy	1485.25818786	Eh
Potential Energy	-2014.97624848	Eh
Kinetic Energy	1004.41162572	Eh
Virial Ratio	2.00612597

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.37345	-0.93705	1.43640
y	15.53052	-15.18720	0.34332
z	-10.20526	10.41099	0.20573
μ [Debye]			3.79012

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56462277	Eh
Dispersion correction	-0.01350111	Eh
Final Single Point Energy	-1010.46395018	Eh
Nuclear Repulsion	1103.13854349	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF95_orca
B	0.179607	-1.500343	1.308662
F	-0.385021	-0.978650	0.133735
F	-0.835341	-1.683358	2.265457
F	0.801459	-2.707428	1.037915
O	1.158111	-0.495335	1.785967
H	1.469469	-0.724146	2.666175
H	-2.717004	0.820974	0.621361
H	2.946904	0.500376	-2.869602
O	-2.307090	1.658722	0.296366
H	-1.838822	1.663310	-1.022788
O	0.279064	2.020732	1.391938
H	0.423757	2.550182	2.178402
H	-1.513370	1.805461	0.842064
H	0.614557	1.114596	1.587195
O	2.240431	0.419328	-2.226100
H	2.607480	-0.102875	-1.462228
O	0.911155	2.693754	-1.288030
H	1.520103	1.998875	-1.602647
H	0.862960	2.591149	-0.321325
O	-3.298723	-0.649997	1.275329
H	-3.513512	-1.281243	0.584925
H	-2.542836	-1.040967	1.736465
O	-0.366802	-0.520648	-2.666577
H	-0.447785	-1.052404	-1.864972
H	0.580892	-0.292075	-2.699630
O	-1.347554	1.750179	-1.966417
H	-0.464608	2.238352	-1.767670
H	-1.062880	0.829387	-2.295685
O	3.133320	-0.921409	-0.145611
H	2.990054	-1.868412	-0.230766
H	2.546146	-0.674578	0.594821

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	F3	1.406794
B1	F2	1.404073
B1	O5	1.481665
B1	F4	1.384579
O5	H6	0.961283
H7	O9	0.987660
H8	O15	0.959045
O9	H13	0.974325
H10	O26	1.067392
O11	H14	0.985781
O11	H12	0.959051
O15	H16	0.995450
O17	H19	0.973329
O17	H18	0.976042
O20	H22	0.967920
O20	H21	0.959825
O23	H24	0.965346
O23	H25	0.975429
O26	H28	1.018486
O26	H27	1.028303
O29	H31	0.976698
O29	H30	0.961557

Total SCF energy

	Value	Units
Total Energy	-1010.56456272	Eh
Nuclear Repulsion	1102.94823333	Eh
Electronic Energy	-2113.51279604	Eh
One Electron Energy	-3598.57855760	Eh
Two Electron Energy	1485.06576156	Eh
Potential Energy	-2014.97350827	Eh
Kinetic Energy	1004.40894556	Eh
Virial Ratio	2.00612860

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.39786	-0.95740	1.44047
y	15.52139	-15.18093	0.34045
z	-10.24278	10.44277	0.20000
μ [Debye]			3.79644

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56456272	Eh
Dispersion correction	-0.01349845	Eh
Final Single Point Energy	-1010.46395707	Eh
Nuclear Repulsion	1102.94823333	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF95_orca
B	0.177139	-1.501115	1.313782
F	-0.388359	-0.980165	0.138926
F	-0.836544	-1.678987	2.273154
F	0.793676	-2.710998	1.044712
O	1.159707	-0.498140	1.786633
H	1.472771	-0.726149	2.666418
H	-2.718420	0.821691	0.621227
H	2.947233	0.503151	-2.870772
O	-2.305643	1.658182	0.296179
H	-1.838513	1.664208	-1.022827
O	0.281416	2.020651	1.390778
H	0.426100	2.549898	2.177181
H	-1.512386	1.802984	0.842869
H	0.616001	1.114243	1.586270
O	2.241124	0.421993	-2.226607
H	2.607747	-0.101134	-1.463322
O	0.910085	2.695870	-1.288593
H	1.519374	2.002342	-1.605872
H	0.863951	2.591110	-0.321914
O	-3.298748	-0.652888	1.269859
H	-3.505035	-1.285642	0.578655
H	-2.544875	-1.040711	1.737542
O	-0.365943	-0.520820	-2.665529
H	-0.446694	-1.050953	-1.862801
H	0.581471	-0.290297	-2.698709
O	-1.347787	1.750670	-1.967069
H	-0.464175	2.238486	-1.769680
H	-1.063799	0.829638	-2.295284
O	3.131497	-0.921417	-0.146665
H	2.990004	-1.868245	-0.234018
H	2.541757	-0.675943	0.592214

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	F3	1.406978
B1	F2	1.404088
B1	O5	1.481549
B1	F4	1.384317
O5	H6	0.961259
H7	O9	0.987805
H8	O15	0.959232
O9	H13	0.974215
H10	O26	1.067652
O11	H14	0.985769
O11	H12	0.958888
O15	H16	0.995328
O17	H19	0.973433
O17	H18	0.976156
O20	H22	0.968224
O20	H21	0.959528
O23	H24	0.965367
O23	H25	0.975620
O26	H28	1.018172
O26	H27	1.028444
O29	H31	0.976726
O29	H30	0.961319

Total SCF energy

	Value	Units
Total Energy	-1010.56450226	Eh
Nuclear Repulsion	1102.75792400	Eh
Electronic Energy	-2113.32242626	Eh
One Electron Energy	-3598.19596234	Eh
Two Electron Energy	1484.87353607	Eh
Potential Energy	-2014.97221996	Eh
Kinetic Energy	1004.40771770	Eh
Virial Ratio	2.00612977

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.43262	-0.98491	1.44771
y	15.52744	-15.18012	0.34732
z	-10.29766	10.49017	0.19251
μ [Debye]			3.81571

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56450226	Eh
Dispersion correction	-0.01349544	Eh
Final Single Point Energy	-1010.46395865	Eh
Nuclear Repulsion	1102.757924	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF95_orca
B	0.177139	-1.501115	1.313782
F	-0.388359	-0.980165	0.138926
F	-0.836544	-1.678987	2.273154
F	0.793676	-2.710998	1.044712
O	1.159707	-0.498140	1.786633
H	1.472771	-0.726149	2.666418
H	-2.718420	0.821691	0.621227
H	2.947233	0.503151	-2.870772
O	-2.305643	1.658182	0.296179
H	-1.838513	1.664208	-1.022827
O	0.281416	2.020651	1.390778
H	0.426100	2.549898	2.177181
H	-1.512386	1.802984	0.842869
H	0.616001	1.114243	1.586270
O	2.241124	0.421993	-2.226607
H	2.607747	-0.101134	-1.463322
O	0.910085	2.695870	-1.288593
H	1.519374	2.002342	-1.605872
H	0.863951	2.591110	-0.321914
O	-3.298748	-0.652888	1.269859
H	-3.505035	-1.285642	0.578655
H	-2.544875	-1.040711	1.737542
O	-0.365943	-0.520820	-2.665529
H	-0.446694	-1.050953	-1.862801
H	0.581471	-0.290297	-2.698709
O	-1.347787	1.750670	-1.967069
H	-0.464175	2.238486	-1.769680
H	-1.063799	0.829638	-2.295284
O	3.131497	-0.921417	-0.146665
H	2.990004	-1.868245	-0.234018
H	2.541757	-0.675943	0.592214

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	F3	1.406978
B1	F2	1.404088
B1	O5	1.481549
B1	F4	1.384317
O5	H6	0.961259
H7	O9	0.987805
H8	O15	0.959232
O9	H13	0.974215
H10	O26	1.067652
O11	H14	0.985769
O11	H12	0.958888
O15	H16	0.995328
O17	H19	0.973433
O17	H18	0.976156
O20	H22	0.968224
O20	H21	0.959528
O23	H24	0.965367
O23	H25	0.975620
O26	H28	1.018172
O26	H27	1.028444
O29	H31	0.976726
O29	H30	0.961319

Total SCF energy

	Value	Units
Total Energy	-1010.56449953	Eh
Nuclear Repulsion	1102.75792400	Eh
Electronic Energy	-2113.32242353	Eh
One Electron Energy	-3598.19607146	Eh
Two Electron Energy	1484.87364793	Eh
Potential Energy	-2014.97202876	Eh
Kinetic Energy	1004.40752923	Eh
Virial Ratio	2.00612995

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.43262	-0.98491	1.44771
y	15.52744	-15.18012	0.34733
z	-10.29766	10.49019	0.19253
μ [Debye]			3.81572

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56449953	Eh
Dispersion correction	-0.01349544	Eh
Final Single Point Energy	-1010.46395592	Eh
Nuclear Repulsion	1102.757924	Eh

Report data

This HTML file

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

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

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

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

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

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results