/9H2O/7H2O-OH-H3O-BF3/gas CONF56

Title:	/9H2O/7H2O-OH-H3O-BF3/gas CONF56_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497742
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 CONF56_orca
B	1.147366	-0.679306	1.183390
F	1.533284	-2.011319	1.306828
F	1.891288	-0.127543	0.051499
F	-0.201563	-0.583021	0.862868
O	1.395845	0.102999	2.363593
H	2.264633	-0.044560	2.739621
H	-1.803120	1.558995	1.613099
H	1.511210	-0.773197	-1.488934
O	-2.483610	1.317861	0.958324
H	-1.920689	1.872816	-0.365229
O	-0.190330	2.218208	2.409320
H	0.399109	1.438222	2.552669
H	-2.423332	0.358955	0.871315
H	-0.191730	2.731993	3.218581
O	1.151620	-1.137626	-2.319466
H	1.883628	-1.207532	-2.935220
O	0.872744	2.685492	-0.131138
H	0.600310	2.740929	0.804626
H	1.412642	1.885876	-0.171035
O	-2.477003	-1.602473	-0.934353
H	-3.218324	-2.127347	-1.241317
H	-1.734188	-2.236859	-0.796141
O	-1.310453	0.135091	-2.575629
H	-0.413236	-0.243789	-2.641597
H	-1.827431	-0.528471	-2.050787
O	-1.401018	2.162322	-1.197237
H	-0.473045	2.413078	-0.861686
H	-1.334365	1.305721	-1.839741
O	-0.335770	-3.246243	-0.863749
H	0.229225	-2.761480	-1.481256
H	0.119127	-3.161469	-0.019126

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	1.462546
B1	F2	1.392274
B1	O5	1.437575
B1	F4	1.389825
O5	H6	0.958104
H7	O9	0.974650
H8	O15	0.975652
O9	H13	0.964730
H10	O26	1.022795
O11	H14	0.958582
O11	H12	0.988112
O15	H16	0.959101
O17	H19	0.965643
O17	H18	0.976190
O20	H22	0.986571
O20	H21	0.958789
O23	H25	0.991484
O23	H24	0.976166
O26	H28	1.072856
O26	H27	1.018139
O29	H30	0.967228
O29	H31	0.963071

Total SCF energy

	Value	Units
Total Energy	-1010.56105784	Eh
Nuclear Repulsion	1117.70048359	Eh
Electronic Energy	-2128.26154143	Eh
One Electron Energy	-3628.67283032	Eh
Two Electron Energy	1500.41128888	Eh
Potential Energy	-2014.95562787	Eh
Kinetic Energy	1004.39457002	Eh
Virial Ratio	2.00613951

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.84228	10.49944	0.65716
y	6.89696	-6.65574	0.24122
z	-7.65976	7.89978	0.24001
μ [Debye]			1.88102

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56105784	Eh
Dispersion correction	-0.01377464	Eh
Final Single Point Energy	-1010.46164112	Eh
Nuclear Repulsion	1117.70048359	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF56_orca
B	1.148655	-0.678648	1.183578
F	1.534267	-2.010496	1.307897
F	1.893719	-0.127746	0.052270
F	-0.199857	-0.582253	0.861853
O	1.396406	0.104193	2.363542
H	2.264417	-0.044362	2.740912
H	-1.802588	1.561155	1.614482
H	1.510191	-0.770437	-1.489896
O	-2.483143	1.319763	0.959676
H	-1.921178	1.872609	-0.365047
O	-0.189403	2.219202	2.409584
H	0.396523	1.436396	2.553678
H	-2.423429	0.360737	0.873442
H	-0.192072	2.730994	3.220056
O	1.150857	-1.139790	-2.318324
H	1.882369	-1.210014	-2.934046
O	0.872937	2.685853	-0.131834
H	0.601597	2.741979	0.804030
H	1.412910	1.886267	-0.171642
O	-2.476104	-1.603883	-0.937268
H	-3.217157	-2.129295	-1.244251
H	-1.733585	-2.238325	-0.795760
O	-1.310380	0.135278	-2.576114
H	-0.412925	-0.243746	-2.639055
H	-1.828323	-0.526617	-2.049934
O	-1.401543	2.161957	-1.197411
H	-0.472650	2.409880	-0.862834
H	-1.337929	1.305980	-1.841326
O	-0.335948	-3.247258	-0.866362
H	0.230037	-2.760674	-1.481637
H	0.116150	-3.162377	-0.020155

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	1.462351
B1	F2	1.392110
B1	O5	1.437545
B1	F4	1.389706
O5	H6	0.958081
H7	O9	0.974780
H8	O15	0.975621
O9	H13	0.964745
H10	O26	1.023021
O11	H14	0.958542
O11	H12	0.988361
O15	H16	0.958726
O17	H19	0.965657
O17	H18	0.976021
O20	H22	0.986851
O20	H21	0.958883
O23	H25	0.991582
O23	H24	0.976241
O26	H28	1.073019
O26	H27	1.017964
O29	H30	0.967298
O29	H31	0.963153

Total SCF energy

	Value	Units
Total Energy	-1010.56103362	Eh
Nuclear Repulsion	1117.56870875	Eh
Electronic Energy	-2128.12974237	Eh
One Electron Energy	-3628.40674713	Eh
Two Electron Energy	1500.27700476	Eh
Potential Energy	-2014.95611146	Eh
Kinetic Energy	1004.39507784	Eh
Virial Ratio	2.00613897

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.86314	10.51125	0.64811
y	6.89198	-6.65207	0.23991
z	-7.65506	7.90054	0.24548
μ [Debye]			1.86414

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56103362	Eh
Dispersion correction	-0.01377192	Eh
Final Single Point Energy	-1010.46165483	Eh
Nuclear Repulsion	1117.56870875	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF56_orca
B	1.149359	-0.678057	1.183503
F	1.534637	-2.009837	1.308222
F	1.895009	-0.127300	0.052701
F	-0.198926	-0.581512	0.860965
O	1.396419	0.104828	2.363595
H	2.263756	-0.044753	2.742095
H	-1.802493	1.563668	1.615108
H	1.510032	-0.772823	-1.488861
O	-2.483190	1.320999	0.960790
H	-1.921946	1.872807	-0.364450
O	-0.190286	2.218966	2.410430
H	0.398832	1.438241	2.553501
H	-2.423058	0.361917	0.875788
H	-0.192938	2.730735	3.220903
O	1.149730	-1.139424	-2.318006
H	1.881407	-1.211984	-2.933041
O	0.873041	2.685427	-0.132459
H	0.602466	2.742364	0.803489
H	1.412645	1.885583	-0.172049
O	-2.475901	-1.604861	-0.938754
H	-3.216645	-2.129958	-1.247136
H	-1.733157	-2.239552	-0.798376
O	-1.311086	0.135161	-2.575949
H	-0.414005	-0.244562	-2.640382
H	-1.828740	-0.527438	-2.050094
O	-1.402343	2.161468	-1.197208
H	-0.474498	2.412317	-0.862312
H	-1.335678	1.304264	-1.839406
O	-0.335776	-3.247379	-0.867538
H	0.230345	-2.759654	-1.481955
H	0.115810	-3.163326	-0.020976

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	1.462204
B1	F2	1.391988
B1	O5	1.437555
B1	F4	1.389685
O5	H6	0.958076
H7	O9	0.974869
H8	O15	0.975549
O9	H13	0.964717
H10	O26	1.023132
O11	H14	0.958531
O11	H12	0.988464
O15	H16	0.958584
O17	H19	0.965655
O17	H18	0.975936
O20	H22	0.987019
O20	H21	0.958920
O23	H25	0.991729
O23	H24	0.976266
O26	H28	1.073155
O26	H27	1.017830
O29	H30	0.967407
O29	H31	0.963152

Total SCF energy

	Value	Units
Total Energy	-1010.56102642	Eh
Nuclear Repulsion	1117.52667319	Eh
Electronic Energy	-2128.08769961	Eh
One Electron Energy	-3628.32541052	Eh
Two Electron Energy	1500.23771090	Eh
Potential Energy	-2014.95684319	Eh
Kinetic Energy	1004.39581677	Eh
Virial Ratio	2.00613823

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.86677	10.51818	0.65142
y	6.88549	-6.64894	0.23655
z	-7.65342	7.89878	0.24536
μ [Debye]			1.86870

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56102642	Eh
Dispersion correction	-0.01377037	Eh
Final Single Point Energy	-1010.46166251	Eh
Nuclear Repulsion	1117.52667319	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF56_orca
B	1.149653	-0.677339	1.183118
F	1.534591	-2.009135	1.308381
F	1.895791	-0.126668	0.052763
F	-0.198498	-0.580701	0.859564
O	1.395886	0.105778	2.363398
H	2.262346	-0.045028	2.743472
H	-1.800471	1.566699	1.616110
H	1.510034	-0.774184	-1.488183
O	-2.482250	1.323120	0.963163
H	-1.921889	1.873309	-0.362704
O	-0.190789	2.219581	2.411671
H	0.398908	1.439041	2.553403
H	-2.422216	0.363967	0.879552
H	-0.193143	2.730305	3.222840
O	1.148742	-1.140550	-2.316940
H	1.880242	-1.214708	-2.932357
O	0.873589	2.685357	-0.133431
H	0.602880	2.743570	0.802279
H	1.413330	1.885550	-0.171854
O	-2.476248	-1.606323	-0.940441
H	-3.216215	-2.130752	-1.251679
H	-1.732902	-2.241078	-0.803339
O	-1.311814	0.134709	-2.574946
H	-0.414122	-0.243328	-2.640456
H	-1.828085	-0.530821	-2.050958
O	-1.403251	2.161043	-1.196359
H	-0.474817	2.410754	-0.863002
H	-1.338433	1.303822	-1.839415
O	-0.335347	-3.246972	-0.867740
H	0.230239	-2.758460	-1.482160
H	0.117080	-3.164232	-0.021598

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	1.462075
B1	F2	1.391959
B1	O5	1.437694
B1	F4	1.389798
O5	H6	0.958098
H7	O9	0.974932
H8	O15	0.975497
O9	H13	0.964660
H10	O26	1.023111
O11	H14	0.958561
O11	H12	0.988470
O15	H16	0.958817
O17	H19	0.965654
O17	H18	0.975820
O20	H22	0.987053
O20	H21	0.958877
O23	H25	0.991983
O23	H24	0.976245
O26	H28	1.073569
O26	H27	1.017582
O29	H30	0.967493
O29	H31	0.963064

Total SCF energy

	Value	Units
Total Energy	-1010.56103146	Eh
Nuclear Repulsion	1117.51154042	Eh
Electronic Energy	-2128.07257188	Eh
One Electron Energy	-3628.29879319	Eh
Two Electron Energy	1500.22622131	Eh
Potential Energy	-2014.95657115	Eh
Kinetic Energy	1004.39553969	Eh
Virial Ratio	2.00613851

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.86707	10.52164	0.65457
y	6.87659	-6.64488	0.23171
z	-7.65535	7.89455	0.23921
μ [Debye]			1.86676

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56103146	Eh
Dispersion correction	-0.01376943	Eh
Final Single Point Energy	-1010.46166649	Eh
Nuclear Repulsion	1117.51154042	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF56_orca
B	1.149653	-0.677339	1.183118
F	1.534591	-2.009135	1.308381
F	1.895791	-0.126668	0.052763
F	-0.198498	-0.580701	0.859564
O	1.395886	0.105778	2.363398
H	2.262346	-0.045028	2.743472
H	-1.800471	1.566699	1.616110
H	1.510034	-0.774184	-1.488183
O	-2.482250	1.323120	0.963163
H	-1.921889	1.873309	-0.362704
O	-0.190789	2.219581	2.411671
H	0.398908	1.439041	2.553403
H	-2.422216	0.363967	0.879552
H	-0.193143	2.730305	3.222840
O	1.148742	-1.140550	-2.316940
H	1.880242	-1.214708	-2.932357
O	0.873589	2.685357	-0.133431
H	0.602880	2.743570	0.802279
H	1.413330	1.885550	-0.171854
O	-2.476248	-1.606323	-0.940441
H	-3.216215	-2.130752	-1.251679
H	-1.732902	-2.241078	-0.803339
O	-1.311814	0.134709	-2.574946
H	-0.414122	-0.243328	-2.640456
H	-1.828085	-0.530821	-2.050958
O	-1.403251	2.161043	-1.196359
H	-0.474817	2.410754	-0.863002
H	-1.338433	1.303822	-1.839415
O	-0.335347	-3.246972	-0.867740
H	0.230239	-2.758460	-1.482160
H	0.117080	-3.164232	-0.021598

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	1.462075
B1	F2	1.391959
B1	O5	1.437694
B1	F4	1.389798
O5	H6	0.958098
H7	O9	0.974932
H8	O15	0.975497
O9	H13	0.964660
H10	O26	1.023111
O11	H14	0.958561
O11	H12	0.988470
O15	H16	0.958817
O17	H19	0.965654
O17	H18	0.975820
O20	H22	0.987053
O20	H21	0.958877
O23	H25	0.991983
O23	H24	0.976245
O26	H28	1.073569
O26	H27	1.017582
O29	H30	0.967493
O29	H31	0.963064

Total SCF energy

	Value	Units
Total Energy	-1010.56102764	Eh
Nuclear Repulsion	1117.51154042	Eh
Electronic Energy	-2128.07256806	Eh
One Electron Energy	-3628.29843209	Eh
Two Electron Energy	1500.22586403	Eh
Potential Energy	-2014.95631437	Eh
Kinetic Energy	1004.39528674	Eh
Virial Ratio	2.00613876

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.86707	10.52159	0.65453
y	6.87659	-6.64485	0.23174
z	-7.65535	7.89461	0.23927
μ [Debye]			1.86673

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56102764	Eh
Dispersion correction	-0.01376943	Eh
Final Single Point Energy	-1010.46166267	Eh
Nuclear Repulsion	1117.51154042	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