/8H2O/8h2O-BF3/gas CONF101

Title:	/8H2O/8h2O-BF3/gas CONF101_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495717
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF101_orca
B	-1.454662	-1.137258	0.634928
F	-1.937294	-0.689486	1.841023
F	-1.940052	-2.381858	0.280185
F	-1.750217	-0.218845	-0.392572
O	0.052615	-1.244686	0.761080
H	0.607288	-1.223502	-0.119289
H	0.469437	-0.730297	1.529320
H	2.615283	1.849326	-1.041012
H	-1.196717	1.581202	-0.505047
O	0.933738	0.123196	2.724371
H	0.165501	0.112433	3.302584
O	1.233860	2.529869	1.517511
H	2.010209	2.374238	0.915257
H	1.028802	1.046714	2.406939
H	1.412532	3.344177	1.992472
O	3.136429	2.014155	-0.228652
H	3.614295	1.199829	-0.056977
O	-0.622656	2.340795	-0.676503
H	-0.174105	2.525999	0.163644
O	1.243036	-1.235957	-1.429181
H	0.599755	-1.751708	-1.961538
H	1.263317	-0.337731	-1.810542
O	1.299783	1.434330	-2.161180
H	0.516303	1.819267	-1.667432
H	1.280522	1.789628	-3.051909
O	-0.913635	-2.548041	-2.516263
H	-1.242383	-2.938818	-1.698162
H	-1.538985	-1.839766	-2.688287

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	F2	1.374081
B1	F3	1.382199
B1	O5	1.516357
B1	F4	1.409465
O5	H7	1.014164
O5	H6	1.040750
H8	O16	0.979127
H9	O18	0.967432
O10	H14	0.981165
O10	H11	0.961579
O12	H13	0.994811
O12	H15	0.959484
O16	H17	0.959664
O18	H19	0.970230
O20	H21	0.981434
O20	H22	0.976042
O23	H25	0.959169
O23	H24	1.002898
O26	H27	0.964402
O26	H28	0.960369

Total SCF energy

	Value	Units
Total Energy	-934.26915282	Eh
Nuclear Repulsion	942.53060218	Eh
Electronic Energy	-1876.79975500	Eh
One Electron Energy	-3173.00669599	Eh
Two Electron Energy	1296.20694099	Eh
Potential Energy	-1862.90169280	Eh
Kinetic Energy	928.63253998	Eh
Virial Ratio	2.00606980

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.64162	-16.32097	1.32065
y	12.85221	-10.97117	1.88104
z	-6.31340	5.97021	-0.34319
μ [Debye]			5.90672

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26915282	Eh
Dispersion correction	-0.01164339	Eh
Final Single Point Energy	-934.18109193	Eh
Nuclear Repulsion	942.53060218	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF101_orca
B	-1.454733	-1.137590	0.635239
F	-1.937804	-0.693650	1.842756
F	-1.940543	-2.381292	0.276789
F	-1.750232	-0.216295	-0.390217
O	0.052900	-1.245683	0.760744
H	0.607217	-1.224824	-0.119786
H	0.469080	-0.729842	1.529167
H	2.615580	1.850440	-1.040704
H	-1.195105	1.580494	-0.506375
O	0.934492	0.123552	2.725179
H	0.166611	0.111554	3.303698
O	1.234111	2.529241	1.518385
H	2.008899	2.377901	0.913462
H	1.028557	1.047377	2.408425
H	1.410106	3.344604	1.992495
O	3.136211	2.015925	-0.227969
H	3.615293	1.202095	-0.056379
O	-0.621081	2.340544	-0.677694
H	-0.172581	2.526153	0.162692
O	1.243227	-1.236296	-1.429550
H	0.600494	-1.752277	-1.962490
H	1.263783	-0.337984	-1.811014
O	1.301683	1.433533	-2.160961
H	0.514996	1.814313	-1.668306
H	1.282179	1.788765	-3.051849
O	-0.915110	-2.546283	-2.515681
H	-1.244095	-2.938530	-1.698548
H	-1.542184	-1.838743	-2.686699

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	F2	1.374241
B1	F3	1.382495
B1	O5	1.516705
B1	F4	1.409845
O5	H7	1.014777
O5	H6	1.040690
H8	O16	0.979275
H9	O18	0.967745
O10	H14	0.981139
O10	H11	0.961493
O12	H13	0.994551
O12	H15	0.959464
O16	H17	0.959834
O18	H19	0.970490
O20	H21	0.981513
O20	H22	0.976167
O23	H25	0.959297
O23	H24	1.003284
O26	H27	0.964259
O26	H28	0.960771

Total SCF energy

	Value	Units
Total Energy	-934.26918171	Eh
Nuclear Repulsion	942.45529662	Eh
Electronic Energy	-1876.72447832	Eh
One Electron Energy	-3172.85798144	Eh
Two Electron Energy	1296.13350312	Eh
Potential Energy	-1862.89558925	Eh
Kinetic Energy	928.62640754	Eh
Virial Ratio	2.00607647

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.63894	-16.32343	1.31552
y	12.85441	-10.97441	1.88000
z	-6.31824	5.97289	-0.34535
μ [Debye]			5.89799

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26918171	Eh
Dispersion correction	-0.01164183	Eh
Final Single Point Energy	-934.18110032	Eh
Nuclear Repulsion	942.45529662	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF101_orca
B	-1.454540	-1.138309	0.635884
F	-1.937632	-0.700668	1.845811
F	-1.941139	-2.380292	0.270995
F	-1.749863	-0.211843	-0.385701
O	0.053451	-1.247437	0.760590
H	0.607059	-1.226544	-0.120329
H	0.468769	-0.729695	1.528941
H	2.614701	1.851780	-1.040614
H	-1.192850	1.577965	-0.508074
O	0.934964	0.124248	2.725527
H	0.168198	0.111175	3.305390
O	1.232274	2.529802	1.518121
H	2.008121	2.377427	0.915126
H	1.028454	1.048434	2.409515
H	1.407340	3.345684	1.991643
O	3.134862	2.020501	-0.228007
H	3.617005	1.208475	-0.055473
O	-0.619492	2.338729	-0.680028
H	-0.171451	2.525949	0.160512
O	1.242999	-1.238353	-1.430035
H	0.599546	-1.752623	-1.963799
H	1.266159	-0.339827	-1.811235
O	1.302873	1.429845	-2.161188
H	0.518612	1.815818	-1.667831
H	1.285322	1.785557	-3.052047
O	-0.918802	-2.544606	-2.516100
H	-1.246279	-2.937366	-1.698713
H	-1.546792	-1.836632	-2.683998

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	F2	1.374347
B1	F3	1.382912
B1	O5	1.517069
B1	F4	1.410387
O5	H7	1.015337
O5	H6	1.040642
H8	O16	0.979471
H9	O18	0.968023
O10	H14	0.981185
O10	H11	0.961427
O12	H13	0.994364
O12	H15	0.959445
O16	H17	0.960008
O18	H19	0.970721
O20	H21	0.981534
O20	H22	0.976319
O23	H25	0.959411
O23	H24	1.003714
O26	H27	0.964170
O26	H28	0.961139

Total SCF energy

	Value	Units
Total Energy	-934.26924802	Eh
Nuclear Repulsion	942.39778057	Eh
Electronic Energy	-1876.66702859	Eh
One Electron Energy	-3172.74386739	Eh
Two Electron Energy	1296.07683880	Eh
Potential Energy	-1862.88996748	Eh
Kinetic Energy	928.62071946	Eh
Virial Ratio	2.00608271

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.64436	-16.32279	1.32157
y	12.86361	-10.97896	1.88466
z	-6.31844	5.98085	-0.33759
μ [Debye]			5.91341

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26924802	Eh
Dispersion correction	-0.01164036	Eh
Final Single Point Energy	-934.18110374	Eh
Nuclear Repulsion	942.39778057	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF101_orca
B	-1.453440	-1.138721	0.636783
F	-1.935444	-0.707419	1.849146
F	-1.941253	-2.378259	0.264542
F	-1.747922	-0.206005	-0.379723
O	0.054322	-1.249723	0.761314
H	0.607391	-1.229045	-0.120158
H	0.469475	-0.731136	1.528683
H	2.614398	1.853630	-1.039863
H	-1.189911	1.576120	-0.509646
O	0.934790	0.124324	2.724224
H	0.169973	0.110393	3.306727
O	1.229416	2.531463	1.517930
H	2.006854	2.378144	0.916866
H	1.027192	1.048725	2.408424
H	1.403555	3.347611	1.991330
O	3.133923	2.026072	-0.227606
H	3.619319	1.216394	-0.053811
O	-0.616724	2.336757	-0.682721
H	-0.169890	2.525515	0.157940
O	1.241704	-1.241048	-1.430518
H	0.596161	-1.752449	-1.964255
H	1.267035	-0.341955	-1.810443
O	1.305732	1.426874	-2.160550
H	0.519703	1.811618	-1.668554
H	1.288402	1.781333	-3.051824
O	-0.924021	-2.543372	-2.518323
H	-1.248459	-2.935303	-1.699107
H	-1.550522	-1.833350	-2.681831

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	F2	1.374108
B1	F3	1.383105
B1	O5	1.516963
B1	F4	1.410661
O5	H7	1.014958
O5	H6	1.040820
H8	O16	0.979492
H9	O18	0.968022
O10	H14	0.981216
O10	H11	0.961483
O12	H13	0.994583
O12	H15	0.959442
O16	H17	0.959892
O18	H19	0.970567
O20	H21	0.981393
O20	H22	0.976398
O23	H25	0.959328
O23	H24	1.003957
O26	H27	0.964357
O26	H28	0.960921

Total SCF energy

	Value	Units
Total Energy	-934.26934386	Eh
Nuclear Repulsion	942.45863072	Eh
Electronic Energy	-1876.72797458	Eh
One Electron Energy	-3172.85656590	Eh
Two Electron Energy	1296.12859132	Eh
Potential Energy	-1862.89215275	Eh
Kinetic Energy	928.62280889	Eh
Virial Ratio	2.00608055

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.63732	-16.31370	1.32362
y	12.86375	-10.97917	1.88458
z	-6.31958	5.99280	-0.32677
μ [Debye]			5.91228

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26934386	Eh
Dispersion correction	-0.0116414	Eh
Final Single Point Energy	-934.18110496	Eh
Nuclear Repulsion	942.45863072	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF101_orca
B	-1.453440	-1.138721	0.636783
F	-1.935444	-0.707419	1.849146
F	-1.941253	-2.378259	0.264542
F	-1.747922	-0.206005	-0.379723
O	0.054322	-1.249723	0.761314
H	0.607391	-1.229045	-0.120158
H	0.469475	-0.731136	1.528683
H	2.614398	1.853630	-1.039863
H	-1.189911	1.576120	-0.509646
O	0.934790	0.124324	2.724224
H	0.169973	0.110393	3.306727
O	1.229416	2.531463	1.517930
H	2.006854	2.378144	0.916866
H	1.027192	1.048725	2.408424
H	1.403555	3.347611	1.991330
O	3.133923	2.026072	-0.227606
H	3.619319	1.216394	-0.053811
O	-0.616724	2.336757	-0.682721
H	-0.169890	2.525515	0.157940
O	1.241704	-1.241048	-1.430518
H	0.596161	-1.752449	-1.964255
H	1.267035	-0.341955	-1.810443
O	1.305732	1.426874	-2.160550
H	0.519703	1.811618	-1.668554
H	1.288402	1.781333	-3.051824
O	-0.924021	-2.543372	-2.518323
H	-1.248459	-2.935303	-1.699107
H	-1.550522	-1.833350	-2.681831

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	F2	1.374108
B1	F3	1.383105
B1	O5	1.516963
B1	F4	1.410661
O5	H7	1.014958
O5	H6	1.040820
H8	O16	0.979492
H9	O18	0.968022
O10	H14	0.981216
O10	H11	0.961483
O12	H13	0.994583
O12	H15	0.959442
O16	H17	0.959892
O18	H19	0.970567
O20	H21	0.981393
O20	H22	0.976398
O23	H25	0.959328
O23	H24	1.003957
O26	H27	0.964357
O26	H28	0.960921

Total SCF energy

	Value	Units
Total Energy	-934.26934747	Eh
Nuclear Repulsion	942.45863072	Eh
Electronic Energy	-1876.72797819	Eh
One Electron Energy	-3172.85682051	Eh
Two Electron Energy	1296.12884232	Eh
Potential Energy	-1862.89242067	Eh
Kinetic Energy	928.62307320	Eh
Virial Ratio	2.00608026

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.63732	-16.31375	1.32357
y	12.86375	-10.97916	1.88459
z	-6.31958	5.99280	-0.32678
μ [Debye]			5.91223

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26934747	Eh
Dispersion correction	-0.0116414	Eh
Final Single Point Energy	-934.18110857	Eh
Nuclear Repulsion	942.45863072	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