/9H2O/7H2O-OH-H3O-BF3/gas CONF61

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF61_orca
B	0.902796	-1.195858	0.263441
F	0.712539	-2.050488	1.367896
F	1.592954	-1.906821	-0.739882
F	-0.346400	-0.808276	-0.242446
O	1.626256	0.007834	0.651251
H	2.502664	-0.203467	0.983514
H	-1.171385	1.943928	1.464878
H	1.358517	-1.133364	-2.405753
O	-1.899759	2.040846	0.786365
H	-1.424478	2.186440	-0.353476
O	0.011109	1.467116	2.505056
H	0.675255	1.048118	1.932979
H	-2.412482	1.196438	0.856409
H	-0.365501	0.731976	3.008809
O	1.201932	-0.546956	-3.163031
H	1.635947	-0.948461	-3.918003
O	1.582062	1.878794	-1.413896
H	1.703836	1.301928	-2.178544
H	1.701589	1.286567	-0.647619
O	-2.921744	-0.437581	1.053806
H	-2.633969	-0.687689	1.943978
H	-2.270679	-0.867122	0.488772
O	-1.471588	0.290936	-3.019019
H	-1.899034	-0.414918	-2.528987
H	-0.568203	-0.035395	-3.187561
O	-0.977338	2.331838	-1.412402
H	0.028285	2.259373	-1.391117
H	-1.273110	1.608730	-2.033502
O	-1.149455	-1.142758	3.232960
H	-1.192199	-1.651322	4.044590
H	-0.514363	-1.596596	2.657429

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	1.410122
B1	F2	1.409401
B1	F4	1.402367
B1	O5	1.456937
O5	H6	0.960801
H7	O9	1.000151
H8	O15	0.970496
O9	H10	1.243514
O9	H13	0.990362
H10	O26	1.158619
O11	H14	0.967488
O11	H12	0.971556
O15	H16	0.958936
O17	H19	0.975807
O17	H18	0.965552
O20	H21	0.968388
O20	H22	0.963148
O23	H25	0.975194
O23	H24	0.959725
O26	H28	0.998064
O26	H27	1.008455
O29	H31	0.969818
O29	H30	0.958753

Total SCF energy

	Value	Units
Total Energy	-1010.56221168	Eh
Nuclear Repulsion	1112.08444401	Eh
Electronic Energy	-2122.64665568	Eh
One Electron Energy	-3616.62041398	Eh
Two Electron Energy	1493.97375830	Eh
Potential Energy	-2014.97006335	Eh
Kinetic Energy	1004.40785167	Eh
Virial Ratio	2.00612735

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.93943	7.81630	0.87687
y	11.24434	-12.90453	-1.66019
z	-1.54412	1.57645	0.03233
μ [Debye]			4.77303

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56221168	Eh
Dispersion correction	-0.01388398	Eh
Final Single Point Energy	-1010.46290007	Eh
Nuclear Repulsion	1112.08444401	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF61_orca
B	0.902936	-1.196523	0.263461
F	0.712493	-2.051355	1.367841
F	1.593011	-1.907459	-0.739781
F	-0.346133	-0.808392	-0.242554
O	1.626278	0.007013	0.651649
H	2.502919	-0.204489	0.983245
H	-1.170889	1.944875	1.464380
H	1.356506	-1.134351	-2.405376
O	-1.899763	2.041485	0.786516
H	-1.425160	2.185721	-0.353388
O	0.011292	1.467206	2.504780
H	0.675823	1.047557	1.933554
H	-2.413237	1.197439	0.857691
H	-0.363570	0.733226	3.011454
O	1.203981	-0.545866	-3.161867
H	1.636435	-0.948694	-3.916874
O	1.581580	1.879878	-1.414284
H	1.703173	1.302582	-2.178619
H	1.700967	1.288093	-0.647769
O	-2.922635	-0.435428	1.053487
H	-2.632632	-0.687600	1.942287
H	-2.275935	-0.867254	0.485754
O	-1.470743	0.290128	-3.017940
H	-1.899133	-0.415956	-2.529125
H	-0.567618	-0.036930	-3.186450
O	-0.978137	2.331766	-1.412503
H	0.027486	2.260121	-1.390962
H	-1.273160	1.608374	-2.033800
O	-1.147332	-1.142896	3.231947
H	-1.193744	-1.652275	4.042692
H	-0.511009	-1.596209	2.657432

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	1.410010
B1	F2	1.409490
B1	F4	1.402452
B1	O5	1.456850
O5	H6	0.960827
H7	O9	1.000045
H8	O15	0.970493
O9	H10	1.243155
O9	H13	0.990523
H10	O26	1.158828
O11	H14	0.967454
O11	H12	0.971600
O15	H16	0.958813
O17	H19	0.975709
O17	H18	0.965538
O20	H21	0.968327
O20	H22	0.962816
O23	H25	0.975191
O23	H24	0.959694
O26	H28	0.998171
O26	H27	1.008402
O29	H31	0.969777
O29	H30	0.958608

Total SCF energy

	Value	Units
Total Energy	-1010.56220408	Eh
Nuclear Repulsion	1112.07822412	Eh
Electronic Energy	-2122.64042819	Eh
One Electron Energy	-3616.61770224	Eh
Two Electron Energy	1493.97727405	Eh
Potential Energy	-2014.97117027	Eh
Kinetic Energy	1004.40896619	Eh
Virial Ratio	2.00612623

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.94606	7.81466	0.86860
y	11.24478	-12.90967	-1.66489
z	-1.54525	1.57555	0.03030
μ [Debye]			4.77374

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56220408	Eh
Dispersion correction	-0.01388165	Eh
Final Single Point Energy	-1010.46292189	Eh
Nuclear Repulsion	1112.07822412	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF61_orca
B	0.902821	-1.197489	0.263652
F	0.711997	-2.052522	1.368019
F	1.592610	-1.908919	-0.739272
F	-0.346013	-0.808800	-0.242666
O	1.626445	0.005640	0.652175
H	2.503432	-0.206289	0.982603
H	-1.170470	1.945256	1.464399
H	1.359825	-1.133635	-2.403787
O	-1.899702	2.041779	0.787011
H	-1.426138	2.185340	-0.352745
O	0.012985	1.468266	2.504780
H	0.676355	1.047320	1.933136
H	-2.413260	1.197573	0.858293
H	-0.362144	0.735367	3.012695
O	1.203169	-0.547697	-3.161356
H	1.638133	-0.949099	-3.915599
O	1.580792	1.881696	-1.414096
H	1.702972	1.304448	-2.178376
H	1.700665	1.290027	-0.647796
O	-2.925231	-0.433289	1.054175
H	-2.629690	-0.685400	1.941181
H	-2.282775	-0.865767	0.482480
O	-1.470768	0.288920	-3.017042
H	-1.898769	-0.417663	-2.528674
H	-0.567291	-0.037212	-3.185329
O	-0.979632	2.331444	-1.412580
H	0.025999	2.261087	-1.391252
H	-1.273779	1.607042	-2.033266
O	-1.144840	-1.143060	3.230825
H	-1.195167	-1.654993	4.039609
H	-0.508483	-1.595591	2.655664

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	1.409893
B1	F2	1.409653
B1	F4	1.402506
B1	O5	1.456743
O5	H6	0.960834
H7	O9	0.999975
H8	O15	0.970451
O9	H10	1.242544
O9	H13	0.990710
H10	O26	1.159295
O11	H14	0.967388
O11	H12	0.971613
O15	H16	0.958749
O17	H19	0.975529
O17	H18	0.965540
O20	H21	0.968341
O20	H22	0.962612
O23	H25	0.975168
O23	H24	0.959660
O26	H28	0.998264
O26	H27	1.008315
O29	H31	0.969817
O29	H30	0.958509

Total SCF energy

	Value	Units
Total Energy	-1010.56214562	Eh
Nuclear Repulsion	1111.98407095	Eh
Electronic Energy	-2122.54621657	Eh
One Electron Energy	-3616.42761319	Eh
Two Electron Energy	1493.88139662	Eh
Potential Energy	-2014.97171945	Eh
Kinetic Energy	1004.40957383	Eh
Virial Ratio	2.00612556

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.94118	7.81233	0.87114
y	11.25508	-12.91695	-1.66187
z	-1.55118	1.57674	0.02557
μ [Debye]			4.76974

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56214562	Eh
Dispersion correction	-0.01387834	Eh
Final Single Point Energy	-1010.46292679	Eh
Nuclear Repulsion	1111.98407095	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF61_orca
B	0.902821	-1.197489	0.263652
F	0.711997	-2.052522	1.368019
F	1.592610	-1.908919	-0.739272
F	-0.346013	-0.808800	-0.242666
O	1.626445	0.005640	0.652175
H	2.503432	-0.206289	0.982603
H	-1.170470	1.945256	1.464399
H	1.359825	-1.133635	-2.403787
O	-1.899702	2.041779	0.787011
H	-1.426138	2.185340	-0.352745
O	0.012985	1.468266	2.504780
H	0.676355	1.047320	1.933136
H	-2.413260	1.197573	0.858293
H	-0.362144	0.735367	3.012695
O	1.203169	-0.547697	-3.161356
H	1.638133	-0.949099	-3.915599
O	1.580792	1.881696	-1.414096
H	1.702972	1.304448	-2.178376
H	1.700665	1.290027	-0.647796
O	-2.925231	-0.433289	1.054175
H	-2.629690	-0.685400	1.941181
H	-2.282775	-0.865767	0.482480
O	-1.470768	0.288920	-3.017042
H	-1.898769	-0.417663	-2.528674
H	-0.567291	-0.037212	-3.185329
O	-0.979632	2.331444	-1.412580
H	0.025999	2.261087	-1.391252
H	-1.273779	1.607042	-2.033266
O	-1.144840	-1.143060	3.230825
H	-1.195167	-1.654993	4.039609
H	-0.508483	-1.595591	2.655664

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	1.409893
B1	F2	1.409653
B1	F4	1.402506
B1	O5	1.456743
O5	H6	0.960834
H7	O9	0.999975
H8	O15	0.970451
O9	H10	1.242544
O9	H13	0.990710
H10	O26	1.159295
O11	H14	0.967388
O11	H12	0.971613
O15	H16	0.958749
O17	H19	0.975529
O17	H18	0.965540
O20	H21	0.968341
O20	H22	0.962612
O23	H25	0.975168
O23	H24	0.959660
O26	H28	0.998264
O26	H27	1.008315
O29	H31	0.969817
O29	H30	0.958509

Total SCF energy

	Value	Units
Total Energy	-1010.56214713	Eh
Nuclear Repulsion	1111.98407095	Eh
Electronic Energy	-2122.54621809	Eh
One Electron Energy	-3616.42769159	Eh
Two Electron Energy	1493.88147350	Eh
Potential Energy	-2014.97180374	Eh
Kinetic Energy	1004.40965660	Eh
Virial Ratio	2.00612548

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.94118	7.81227	0.87108
y	11.25508	-12.91693	-1.66184
z	-1.55118	1.57678	0.02561
μ [Debye]			4.76962

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56214713	Eh
Dispersion correction	-0.01387834	Eh
Final Single Point Energy	-1010.46292831	Eh
Nuclear Repulsion	1111.98407095	Eh

Report data

This HTML file

Title:	/9H2O/7H2O-OH-H3O-BF3/gas CONF61_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497744
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 )

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