/8H2O/8h2O-BF3/gas CONF74

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF74_orca
B	1.135879	1.192769	0.413896
F	1.842482	2.114094	1.118402
F	-0.114086	1.699426	0.011621
F	1.838255	0.773707	-0.738977
O	0.944953	-0.027096	1.272238
H	0.472562	0.143584	2.161712
H	0.507687	-0.877506	0.845196
H	1.296106	0.101268	-2.177981
H	-1.294835	1.307442	-1.670088
O	-0.176358	-2.043049	0.374570
H	-1.094470	-1.799665	0.148805
O	-0.463793	0.347860	3.350189
H	-1.336984	0.553731	2.932660
H	0.229411	-2.446413	-0.426500
H	-0.594645	-0.412270	3.920122
O	0.902462	-0.359146	-2.945165
H	1.328075	-0.001726	-3.727307
O	-1.689472	0.607222	-2.202707
H	-0.923680	0.187934	-2.627886
O	-2.624507	0.929198	1.910144
H	-2.692058	0.268411	1.196988
H	-2.313472	1.727253	1.474814
O	0.999641	-2.934195	-1.886958
H	1.919460	-3.147172	-1.718167
H	1.008299	-2.121070	-2.421488
O	-2.603770	-0.893795	-0.247377
H	-2.323890	-0.357769	-1.037841
H	-3.415065	-1.345977	-0.487189

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	1.407458
B1	O5	1.503753
B1	F2	1.358108
B1	F4	1.413528
O5	H6	1.021493
O5	H7	1.047265
H8	O16	0.977501
H9	O18	0.964225
O10	H11	0.976286
O10	H14	0.984411
O12	H13	0.989533
O12	H15	0.959033
O16	H17	0.959501
O18	H19	0.971091
O20	H21	0.974574
O20	H22	0.960805
O23	H24	0.959123
O23	H25	0.973124
O26	H27	0.995234
O26	H28	0.959259

Total SCF energy

	Value	Units
Total Energy	-934.26826828	Eh
Nuclear Repulsion	950.20447706	Eh
Electronic Energy	-1884.47274534	Eh
One Electron Energy	-3188.52246800	Eh
Two Electron Energy	1304.04972267	Eh
Potential Energy	-1862.91142769	Eh
Kinetic Energy	928.64315941	Eh
Virial Ratio	2.00605734

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.63662	12.03008	-0.60654
y	-14.12056	12.75789	-1.36266
z	-4.19509	2.82514	-1.36995
μ [Debye]			5.14770

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26826828	Eh
Dispersion correction	-0.01168136	Eh
Final Single Point Energy	-934.18041973	Eh
Nuclear Repulsion	950.20447706	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF74_orca
B	1.135877	1.192739	0.413743
F	1.842623	2.113958	1.118301
F	-0.114053	1.699543	0.011586
F	1.838197	0.773720	-0.739139
O	0.944899	-0.027101	1.272141
H	0.472217	0.143813	2.161443
H	0.507554	-0.877435	0.845042
H	1.297369	0.099287	-2.177788
H	-1.293999	1.306553	-1.668386
O	-0.176290	-2.043171	0.374521
H	-1.094282	-1.798961	0.149003
O	-0.464075	0.348487	3.349928
H	-1.337422	0.552777	2.931947
H	0.229198	-2.445883	-0.426963
H	-0.594146	-0.410886	3.920795
O	0.901254	-0.358183	-2.945544
H	1.328292	-0.001661	-3.727188
O	-1.689592	0.608309	-2.202613
H	-0.924349	0.187923	-2.627516
O	-2.625573	0.929173	1.910246
H	-2.690434	0.267663	1.197541
H	-2.314043	1.727228	1.475118
O	0.999275	-2.934434	-1.887525
H	1.918931	-3.147375	-1.718562
H	1.008196	-2.120273	-2.420360
O	-2.604438	-0.892990	-0.247270
H	-2.322200	-0.359473	-1.038610
H	-3.414799	-1.346300	-0.488163

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	1.407446
B1	O5	1.503772
B1	F2	1.358137
B1	F4	1.413495
O5	H6	1.021517
O5	H7	1.047259
H8	O16	0.977566
H9	O18	0.964073
O10	H11	0.976323
O10	H14	0.984365
O12	H13	0.989534
O12	H15	0.958882
O16	H17	0.959394
O18	H19	0.971012
O20	H21	0.974552
O20	H22	0.960874
O23	H24	0.958989
O23	H25	0.973063
O26	H27	0.995248
O26	H28	0.959273

Total SCF energy

	Value	Units
Total Energy	-934.26826639	Eh
Nuclear Repulsion	950.19080099	Eh
Electronic Energy	-1884.45906739	Eh
One Electron Energy	-3188.48473762	Eh
Two Electron Energy	1304.02567023	Eh
Potential Energy	-1862.91226365	Eh
Kinetic Energy	928.64399725	Eh
Virial Ratio	2.00605643

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.63050	12.03201	-0.59849
y	-14.12587	12.75707	-1.36880
z	-4.19206	2.82480	-1.36727
μ [Debye]			5.14752

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26826639	Eh
Dispersion correction	-0.01168275	Eh
Final Single Point Energy	-934.18041125	Eh
Nuclear Repulsion	950.19080099	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF74_orca
B	1.136024	1.192701	0.413798
F	1.842848	2.113860	1.118341
F	-0.113951	1.699506	0.011789
F	1.838253	0.773649	-0.739119
O	0.945049	-0.027158	1.272170
H	0.472342	0.143771	2.161451
H	0.507756	-0.877504	0.845080
H	1.296329	0.100498	-2.177895
H	-1.293966	1.306615	-1.668649
O	-0.176092	-2.043250	0.374518
H	-1.094138	-1.799323	0.149018
O	-0.463961	0.348539	3.349798
H	-1.337314	0.553535	2.932173
H	0.229394	-2.446160	-0.426858
H	-0.594365	-0.410619	3.920905
O	0.901893	-0.358835	-2.945355
H	1.328203	-0.001759	-3.727169
O	-1.689191	0.607918	-2.202611
H	-0.923745	0.188038	-2.627635
O	-2.625397	0.928498	1.910196
H	-2.691021	0.267663	1.196927
H	-2.314885	1.727126	1.475394
O	0.999235	-2.934503	-1.887440
H	1.918956	-3.147495	-1.718793
H	1.008021	-2.120782	-2.420919
O	-2.603835	-0.893631	-0.247547
H	-2.323637	-0.357451	-1.037794
H	-3.414621	-1.346394	-0.488045

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	1.407445
B1	O5	1.503772
B1	F2	1.358129
B1	F4	1.413488
O5	H6	1.021513
O5	H7	1.047244
H8	O16	0.977528
H9	O18	0.964104
O10	H11	0.976299
O10	H14	0.984357
O12	H13	0.989535
O12	H15	0.958900
O16	H17	0.959415
O18	H19	0.971006
O20	H21	0.974557
O20	H22	0.960873
O23	H24	0.959007
O23	H25	0.973046
O26	H27	0.995234
O26	H28	0.959274

Total SCF energy

	Value	Units
Total Energy	-934.26826939	Eh
Nuclear Repulsion	950.20224199	Eh
Electronic Energy	-1884.47051138	Eh
One Electron Energy	-3188.51261371	Eh
Two Electron Energy	1304.04210233	Eh
Potential Energy	-1862.91267390	Eh
Kinetic Energy	928.64440451	Eh
Virial Ratio	2.00605599

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.63584	12.03149	-0.60435
y	-14.12081	12.75783	-1.36299
z	-4.19266	2.82545	-1.36721
μ [Debye]			5.14188

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26826939	Eh
Dispersion correction	-0.01168217	Eh
Final Single Point Energy	-934.18041428	Eh
Nuclear Repulsion	950.20224199	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF74_orca
B	1.136024	1.192701	0.413798
F	1.842848	2.113860	1.118341
F	-0.113951	1.699506	0.011789
F	1.838253	0.773649	-0.739119
O	0.945049	-0.027158	1.272170
H	0.472342	0.143771	2.161451
H	0.507756	-0.877504	0.845080
H	1.296329	0.100498	-2.177895
H	-1.293966	1.306615	-1.668649
O	-0.176092	-2.043250	0.374518
H	-1.094138	-1.799323	0.149018
O	-0.463961	0.348539	3.349798
H	-1.337314	0.553535	2.932173
H	0.229394	-2.446160	-0.426858
H	-0.594365	-0.410619	3.920905
O	0.901893	-0.358835	-2.945355
H	1.328203	-0.001759	-3.727169
O	-1.689191	0.607918	-2.202611
H	-0.923745	0.188038	-2.627635
O	-2.625397	0.928498	1.910196
H	-2.691021	0.267663	1.196927
H	-2.314885	1.727126	1.475394
O	0.999235	-2.934503	-1.887440
H	1.918956	-3.147495	-1.718793
H	1.008021	-2.120782	-2.420919
O	-2.603835	-0.893631	-0.247547
H	-2.323637	-0.357451	-1.037794
H	-3.414621	-1.346394	-0.488045

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	1.407445
B1	O5	1.503772
B1	F2	1.358129
B1	F4	1.413488
O5	H6	1.021513
O5	H7	1.047244
H8	O16	0.977528
H9	O18	0.964104
O10	H11	0.976299
O10	H14	0.984357
O12	H13	0.989535
O12	H15	0.958900
O16	H17	0.959415
O18	H19	0.971006
O20	H21	0.974557
O20	H22	0.960873
O23	H24	0.959007
O23	H25	0.973046
O26	H27	0.995234
O26	H28	0.959274

Total SCF energy

	Value	Units
Total Energy	-934.26826547	Eh
Nuclear Repulsion	950.20224199	Eh
Electronic Energy	-1884.47050747	Eh
One Electron Energy	-3188.51226683	Eh
Two Electron Energy	1304.04175937	Eh
Potential Energy	-1862.91250627	Eh
Kinetic Energy	928.64424080	Eh
Virial Ratio	2.00605617

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.63584	12.03183	-0.60401
y	-14.12081	12.75736	-1.36346
z	-4.19266	2.82545	-1.36721
μ [Debye]			5.14243

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26826547	Eh
Dispersion correction	-0.01168217	Eh
Final Single Point Energy	-934.18041036	Eh
Nuclear Repulsion	950.20224199	Eh

Report data

This HTML file

Title:	/8H2O/8h2O-BF3/gas CONF74_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495809
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H16BF3O8
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