/9H2O/7H2O-OH-H3O-BF3/gas CONF73

Title:	/9H2O/7H2O-OH-H3O-BF3/gas CONF73_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497750
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 CONF73_orca
B	1.124193	-0.685769	1.183815
F	1.141531	-0.192499	2.504538
F	1.460230	-2.052240	1.211830
F	-0.158070	-0.540457	0.656306
O	2.032711	0.079385	0.328509
H	2.940204	0.013417	0.636158
H	-2.255236	1.106870	1.042075
H	0.990926	-1.789402	-1.954210
O	-2.685373	1.160354	0.175956
H	-1.802327	1.899980	-0.644547
O	-0.885124	1.738218	2.514791
H	-0.305364	0.982398	2.692572
H	-2.686627	0.251399	-0.211858
H	-1.112861	2.114800	3.366389
O	1.407599	-0.959804	-2.246186
H	1.771432	-0.574614	-1.428882
O	0.849843	2.629326	0.376522
H	0.373775	2.562962	1.220576
H	1.388459	1.813746	0.334553
O	-2.504509	-1.118171	-1.283396
H	-2.067254	-0.726360	-2.049153
H	-1.865456	-1.762157	-0.955392
O	-0.560497	0.519089	-2.951724
H	-0.475574	0.737228	-3.882155
H	0.238245	-0.048847	-2.700851
O	-1.058568	2.361965	-1.248007
H	-0.237958	2.513483	-0.635995
H	-0.816054	1.692173	-1.969085
O	-0.028788	-3.068948	-0.992553
H	0.063599	-4.010829	-1.147238
H	0.373922	-2.894211	-0.130007

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	1.394123
B1	F3	1.407462
B1	F2	1.409938
B1	O5	1.463699
O5	H6	0.960491
H7	O9	0.968525
H8	O15	0.973190
O9	H13	0.988231
H10	O26	1.063377
O11	H14	0.958591
O11	H12	0.969016
O15	H16	0.974029
O17	H18	0.971325
O17	H19	0.978284
O20	H22	0.964724
O20	H21	0.964931
O23	H24	0.959426
O23	H25	1.011671
O26	H27	1.034851
O26	H28	1.013601
O29	H31	0.967830
O29	H30	0.958959

Total SCF energy

	Value	Units
Total Energy	-1010.56413222	Eh
Nuclear Repulsion	1122.18501855	Eh
Electronic Energy	-2132.74915077	Eh
One Electron Energy	-3637.61056643	Eh
Two Electron Energy	1504.86141565	Eh
Potential Energy	-2014.95015367	Eh
Kinetic Energy	1004.38602145	Eh
Virial Ratio	2.00615113

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.20023	8.64149	0.44127
y	6.96369	-7.16760	-0.20390
z	-13.04924	12.74767	-0.30157
μ [Debye]			1.45402

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56413222	Eh
Dispersion correction	-0.01402538	Eh
Final Single Point Energy	-1010.46283886	Eh
Nuclear Repulsion	1122.18501855	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF73_orca
B	1.122599	-0.686904	1.183541
F	1.139146	-0.194056	2.504497
F	1.460150	-2.053064	1.211388
F	-0.159028	-0.542116	0.655246
O	2.030813	0.079360	0.328675
H	2.938899	0.013466	0.635354
H	-2.252526	1.104713	1.042972
H	0.992379	-1.789125	-1.954545
O	-2.684574	1.162271	0.177937
H	-1.803626	1.898580	-0.645672
O	-0.886869	1.737976	2.513589
H	-0.302945	0.985151	2.690941
H	-2.691684	0.253974	-0.212314
H	-1.111145	2.117335	3.364978
O	1.408708	-0.959230	-2.246266
H	1.772734	-0.574411	-1.428751
O	0.849181	2.629827	0.377250
H	0.374433	2.562251	1.222325
H	1.390056	1.815731	0.335316
O	-2.503615	-1.115527	-1.281713
H	-2.067585	-0.727019	-2.049861
H	-1.866898	-1.762553	-0.955497
O	-0.560441	0.518166	-2.950349
H	-0.476238	0.735961	-3.880931
H	0.240054	-0.047936	-2.700000
O	-1.058917	2.361717	-1.247315
H	-0.237278	2.510868	-0.635965
H	-0.817782	1.693547	-1.969990
O	-0.026018	-3.070066	-0.994228
H	0.064616	-4.012026	-1.146744
H	0.374427	-2.894378	-0.130515

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	1.393782
B1	F3	1.407519
B1	F2	1.409999
B1	O5	1.463834
O5	H6	0.960736
H7	O9	0.968640
H8	O15	0.973220
O9	H13	0.988610
H10	O26	1.063514
O11	H14	0.958685
O11	H12	0.969106
O15	H16	0.974131
O17	H18	0.971650
O17	H19	0.978293
O20	H22	0.964608
O20	H21	0.964941
O23	H24	0.959431
O23	H25	1.011898
O26	H27	1.034933
O26	H28	1.013339
O29	H31	0.968103
O29	H30	0.958522

Total SCF energy

	Value	Units
Total Energy	-1010.56415033	Eh
Nuclear Repulsion	1122.28086536	Eh
Electronic Energy	-2132.84501569	Eh
One Electron Energy	-3637.81358900	Eh
Two Electron Energy	1504.96857331	Eh
Potential Energy	-2014.94940066	Eh
Kinetic Energy	1004.38525033	Eh
Virial Ratio	2.00615192

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.18838	8.62929	0.44091
y	6.97251	-7.17828	-0.20577
z	-13.05072	12.74628	-0.30444
μ [Debye]			1.45889

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56415033	Eh
Dispersion correction	-0.01402644	Eh
Final Single Point Energy	-1010.46283741	Eh
Nuclear Repulsion	1122.28086536	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF73_orca
B	1.121685	-0.687375	1.183432
F	1.137413	-0.194545	2.504491
F	1.459870	-2.053390	1.211585
F	-0.159437	-0.543003	0.654512
O	2.030266	0.079175	0.329020
H	2.938503	0.012878	0.635287
H	-2.254215	1.106143	1.042566
H	0.993554	-1.789172	-1.954707
O	-2.685282	1.161963	0.176871
H	-1.803508	1.898729	-0.643722
O	-0.884625	1.739209	2.512938
H	-0.303239	0.984423	2.690354
H	-2.689549	0.253249	-0.212536
H	-1.110091	2.117893	3.364317
O	1.409329	-0.958870	-2.246174
H	1.772368	-0.573707	-1.428329
O	0.849746	2.630500	0.376642
H	0.374169	2.562828	1.221350
H	1.389355	1.815612	0.334643
O	-2.505129	-1.115638	-1.282916
H	-2.067022	-0.725849	-2.049210
H	-1.868311	-1.761371	-0.954509
O	-0.560868	0.517184	-2.949723
H	-0.476732	0.735630	-3.880161
H	0.239658	-0.049621	-2.700341
O	-1.059181	2.361548	-1.246582
H	-0.238168	2.513878	-0.635060
H	-0.816251	1.692156	-1.967279
O	-0.025132	-3.070810	-0.994864
H	0.066115	-4.012642	-1.147153
H	0.375737	-2.894528	-0.131395

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	1.393511
B1	F3	1.407536
B1	F2	1.410080
B1	O5	1.463946
O5	H6	0.960775
H7	O9	0.968691
H8	O15	0.973254
O9	H13	0.988644
H10	O26	1.063797
O11	H14	0.958688
O11	H12	0.969117
O15	H16	0.974176
O17	H18	0.971743
O17	H19	0.978256
O20	H22	0.964551
O20	H21	0.964925
O23	H24	0.959433
O23	H25	1.012078
O26	H27	1.035000
O26	H28	1.013166
O29	H31	0.968168
O29	H30	0.958418

Total SCF energy

	Value	Units
Total Energy	-1010.56415748	Eh
Nuclear Repulsion	1122.27001829	Eh
Electronic Energy	-2132.83417577	Eh
One Electron Energy	-3637.78240761	Eh
Two Electron Energy	1504.94823184	Eh
Potential Energy	-2014.94966116	Eh
Kinetic Energy	1004.38550369	Eh
Virial Ratio	2.00615168

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.18077	8.62197	0.44120
y	6.97897	-7.18223	-0.20326
z	-13.04462	12.74708	-0.29755
μ [Debye]			1.44794

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56415748	Eh
Dispersion correction	-0.01402715	Eh
Final Single Point Energy	-1010.46284412	Eh
Nuclear Repulsion	1122.27001829	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF73_orca
B	1.120232	-0.687559	1.182892
F	1.134400	-0.194794	2.504088
F	1.458825	-2.053430	1.211637
F	-0.160372	-0.543701	0.653073
O	2.029601	0.079203	0.329372
H	2.937702	0.011910	0.635443
H	-2.255207	1.106427	1.042508
H	0.995078	-1.789626	-1.955796
O	-2.685653	1.162032	0.176544
H	-1.803539	1.899291	-0.641369
O	-0.882734	1.739931	2.511808
H	-0.302636	0.984264	2.689903
H	-2.689172	0.253305	-0.212887
H	-1.107964	2.119527	3.362794
O	1.410286	-0.958635	-2.246126
H	1.772055	-0.573761	-1.427565
O	0.850095	2.631529	0.376786
H	0.373429	2.563639	1.220808
H	1.388991	1.816168	0.335026
O	-2.506238	-1.114760	-1.283208
H	-2.066652	-0.724292	-2.048413
H	-1.869734	-1.760262	-0.953789
O	-0.561238	0.515758	-2.948414
H	-0.477143	0.733659	-3.879011
H	0.240096	-0.049794	-2.698422
O	-1.059209	2.361783	-1.245521
H	-0.237049	2.512742	-0.635232
H	-0.818100	1.692541	-1.966770
O	-0.023595	-3.071572	-0.995585
H	0.068679	-4.013368	-1.148769
H	0.377794	-2.895683	-0.132456

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	1.393323
B1	F3	1.407507
B1	F2	1.410169
B1	O5	1.464026
O5	H6	0.960654
H7	O9	0.968643
H8	O15	0.973260
O9	H13	0.988663
H10	O26	1.064390
O11	H14	0.958644
O11	H12	0.969156
O15	H16	0.974190
O17	H18	0.971696
O17	H19	0.978247
O20	H22	0.964535
O20	H21	0.965008
O23	H24	0.959460
O23	H25	1.012167
O26	H27	1.034982
O26	H28	1.013024
O29	H31	0.968009
O29	H30	0.958624

Total SCF energy

	Value	Units
Total Energy	-1010.56418769	Eh
Nuclear Repulsion	1122.35060419	Eh
Electronic Energy	-2132.91479188	Eh
One Electron Energy	-3637.93920179	Eh
Two Electron Energy	1505.02440991	Eh
Potential Energy	-2014.95033870	Eh
Kinetic Energy	1004.38615100	Eh
Virial Ratio	2.00615106

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.16685	8.60871	0.44186
y	6.98045	-7.18508	-0.20463
z	-13.03897	12.74437	-0.29460
μ [Debye]			1.44660

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56418769	Eh
Dispersion correction	-0.0140295	Eh
Final Single Point Energy	-1010.462845	Eh
Nuclear Repulsion	1122.35060419	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF73_orca
B	1.120232	-0.687559	1.182892
F	1.134400	-0.194794	2.504088
F	1.458825	-2.053430	1.211637
F	-0.160372	-0.543701	0.653073
O	2.029601	0.079203	0.329372
H	2.937702	0.011910	0.635443
H	-2.255207	1.106427	1.042508
H	0.995078	-1.789626	-1.955796
O	-2.685653	1.162032	0.176544
H	-1.803539	1.899291	-0.641369
O	-0.882734	1.739931	2.511808
H	-0.302636	0.984264	2.689903
H	-2.689172	0.253305	-0.212887
H	-1.107964	2.119527	3.362794
O	1.410286	-0.958635	-2.246126
H	1.772055	-0.573761	-1.427565
O	0.850095	2.631529	0.376786
H	0.373429	2.563639	1.220808
H	1.388991	1.816168	0.335026
O	-2.506238	-1.114760	-1.283208
H	-2.066652	-0.724292	-2.048413
H	-1.869734	-1.760262	-0.953789
O	-0.561238	0.515758	-2.948414
H	-0.477143	0.733659	-3.879011
H	0.240096	-0.049794	-2.698422
O	-1.059209	2.361783	-1.245521
H	-0.237049	2.512742	-0.635232
H	-0.818100	1.692541	-1.966770
O	-0.023595	-3.071572	-0.995585
H	0.068679	-4.013368	-1.148769
H	0.377794	-2.895683	-0.132456

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	1.393323
B1	F3	1.407507
B1	F2	1.410169
B1	O5	1.464026
O5	H6	0.960654
H7	O9	0.968643
H8	O15	0.973260
O9	H13	0.988663
H10	O26	1.064390
O11	H14	0.958644
O11	H12	0.969156
O15	H16	0.974190
O17	H18	0.971696
O17	H19	0.978247
O20	H22	0.964535
O20	H21	0.965008
O23	H24	0.959460
O23	H25	1.012167
O26	H27	1.034982
O26	H28	1.013024
O29	H31	0.968009
O29	H30	0.958624

Total SCF energy

	Value	Units
Total Energy	-1010.56418466	Eh
Nuclear Repulsion	1122.35060419	Eh
Electronic Energy	-2132.91478884	Eh
One Electron Energy	-3637.93910717	Eh
Two Electron Energy	1505.02431833	Eh
Potential Energy	-2014.95015424	Eh
Kinetic Energy	1004.38596959	Eh
Virial Ratio	2.00615124

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.16685	8.60870	0.44185
y	6.98045	-7.18507	-0.20462
z	-13.03897	12.74437	-0.29460
μ [Debye]			1.44657

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56418466	Eh
Dispersion correction	-0.0140295	Eh
Final Single Point Energy	-1010.46284196	Eh
Nuclear Repulsion	1122.35060419	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