/8H2O/8h2O-BF3/gas CONF65

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF65_orca
B	-0.074471	-1.660076	-0.182172
F	-1.079777	-2.601450	-0.219753
F	1.183321	-2.223026	-0.253168
F	-0.250678	-0.776312	-1.295284
O	-0.182600	-0.880765	1.087764
H	0.636283	-0.331168	1.378606
H	-1.065957	-0.316143	1.242852
H	1.737670	3.617854	0.015511
H	-3.116595	-1.721639	-0.443695
O	-2.224474	0.472381	1.379419
H	-2.053583	1.401267	1.105121
O	1.792898	0.567855	1.720918
H	2.555719	0.242010	1.193772
H	-2.874364	0.097496	0.749674
H	1.611814	1.455521	1.377338
O	1.139228	2.870573	0.074840
H	1.299396	2.314532	-0.718430
O	-3.586172	-0.891844	-0.584271
H	-3.209459	-0.550490	-1.399308
O	3.562507	-0.373272	-0.128303
H	3.220480	-1.271568	-0.179780
H	3.160992	0.075090	-0.883319
O	1.587061	1.054550	-1.883578
H	1.591676	1.210298	-2.830181
H	0.909573	0.366777	-1.721849
O	-1.590761	3.009123	0.656831
H	-1.706907	3.602224	1.401270
H	-0.643916	3.044919	0.432618

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	O5	1.493906
B1	F2	1.377765
B1	F4	1.432168
B1	F3	1.379853
O5	H6	1.028210
O5	H7	1.059797
H8	O16	0.959209
H9	O18	0.963755
O10	H11	0.983500
O10	H14	0.979528
O12	H15	0.968912
O12	H13	0.982829
O16	H17	0.981892
O18	H19	0.960583
O20	H21	0.962584
O20	H22	0.965553
O23	H24	0.959341
O23	H25	0.978866
O26	H28	0.973688
O26	H27	0.958879

Total SCF energy

	Value	Units
Total Energy	-934.26522232	Eh
Nuclear Repulsion	944.20518030	Eh
Electronic Energy	-1878.47040261	Eh
One Electron Energy	-3176.34640541	Eh
Two Electron Energy	1297.87600280	Eh
Potential Energy	-1862.88885105	Eh
Kinetic Energy	928.62362873	Eh
Virial Ratio	2.00607522

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.77405	-1.14015	0.63390
y	19.92042	-17.18004	2.74038
z	2.35805	-3.85263	-1.49458
μ [Debye]			8.09605

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26522232	Eh
Dispersion correction	-0.01159773	Eh
Final Single Point Energy	-934.17866187	Eh
Nuclear Repulsion	944.2051803	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF65_orca
B	-0.074752	-1.660385	-0.182246
F	-1.080245	-2.601292	-0.219375
F	1.183317	-2.223703	-0.253369
F	-0.251010	-0.776124	-1.295378
O	-0.181998	-0.880438	1.087083
H	0.636262	-0.330574	1.378269
H	-1.066050	-0.316163	1.242732
H	1.737821	3.616398	0.013759
H	-3.117513	-1.720683	-0.440884
O	-2.224410	0.472904	1.378887
H	-2.053574	1.401535	1.103814
O	1.793383	0.567416	1.721631
H	2.556298	0.242851	1.193807
H	-2.874070	0.097166	0.750006
H	1.611547	1.455234	1.379245
O	1.140079	2.869005	0.076473
H	1.294871	2.314225	-0.718863
O	-3.584853	-0.890505	-0.585808
H	-3.205391	-0.552572	-1.400268
O	3.562484	-0.373566	-0.128845
H	3.219453	-1.271329	-0.180999
H	3.161277	0.075382	-0.883476
O	1.587782	1.053159	-1.883124
H	1.592485	1.211488	-2.829374
H	0.908352	0.367236	-1.722289
O	-1.591054	3.010025	0.657668
H	-1.706901	3.602933	1.401993
H	-0.644686	3.045096	0.432370

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	O5	1.493658
B1	F2	1.377571
B1	F4	1.432497
B1	F3	1.380262
O5	H6	1.027954
O5	H7	1.060274
H8	O16	0.959075
H9	O18	0.963642
O10	H11	0.983466
O10	H14	0.979147
O12	H15	0.968769
O12	H13	0.982843
O16	H17	0.981988
O18	H19	0.959966
O20	H21	0.962480
O20	H22	0.965396
O23	H24	0.959416
O23	H25	0.978766
O26	H28	0.973448
O26	H27	0.958635

Total SCF energy

	Value	Units
Total Energy	-934.26521492	Eh
Nuclear Repulsion	944.23825176	Eh
Electronic Energy	-1878.50346669	Eh
One Electron Energy	-3176.41109494	Eh
Two Electron Energy	1297.90762826	Eh
Potential Energy	-1862.89171192	Eh
Kinetic Energy	928.62649700	Eh
Virial Ratio	2.00607211

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.77047	-1.14442	0.62605
y	19.92310	-17.18025	2.74285
z	2.35738	-3.85212	-1.49474
μ [Debye]			8.09770

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26521492	Eh
Dispersion correction	-0.01159924	Eh
Final Single Point Energy	-934.17865265	Eh
Nuclear Repulsion	944.23825176	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF65_orca
B	-0.075186	-1.660459	-0.182277
F	-1.080944	-2.600859	-0.218569
F	1.182801	-2.224489	-0.253836
F	-0.251600	-0.776390	-1.295904
O	-0.181426	-0.879827	1.086479
H	0.636814	-0.330214	1.377826
H	-1.065599	-0.315414	1.242574
H	1.737584	3.615647	0.014244
H	-3.118745	-1.721269	-0.439372
O	-2.224369	0.473146	1.378195
H	-2.053571	1.402470	1.105469
O	1.793762	0.567494	1.722277
H	2.556451	0.242363	1.194483
H	-2.873315	0.098639	0.748074
H	1.612392	1.455263	1.379592
O	1.139039	2.868901	0.076478
H	1.296352	2.312974	-0.717449
O	-3.583558	-0.890211	-0.586866
H	-3.201337	-0.554437	-1.400767
O	3.562401	-0.373530	-0.129312
H	3.218369	-1.270885	-0.181663
H	3.160920	0.075973	-0.883425
O	1.586042	1.053386	-1.883822
H	1.591783	1.211498	-2.830079
H	0.909302	0.364805	-1.723228
O	-1.591690	3.010826	0.658222
H	-1.708434	3.603496	1.402490
H	-0.645340	3.045821	0.433596

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	O5	1.493457
B1	F2	1.377396
B1	F4	1.432782
B1	F3	1.380501
O5	H6	1.027849
O5	H7	1.060514
H8	O16	0.959041
H9	O18	0.963568
O10	H11	0.983460
O10	H14	0.978999
O12	H15	0.968742
O12	H13	0.982838
O16	H17	0.981897
O18	H19	0.959829
O20	H21	0.962468
O20	H22	0.965363
O23	H24	0.959393
O23	H25	0.978729
O26	H28	0.973273
O26	H27	0.958552

Total SCF energy

	Value	Units
Total Energy	-934.26520673	Eh
Nuclear Repulsion	944.23783024	Eh
Electronic Energy	-1878.50303697	Eh
One Electron Energy	-3176.40722423	Eh
Two Electron Energy	1297.90418726	Eh
Potential Energy	-1862.89162340	Eh
Kinetic Energy	928.62641667	Eh
Virial Ratio	2.00607218

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.77869	-1.14931	0.62939
y	19.92122	-17.18208	2.73913
z	2.36200	-3.85119	-1.48919
μ [Debye]			8.08463

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26520673	Eh
Dispersion correction	-0.0115994	Eh
Final Single Point Energy	-934.17865647	Eh
Nuclear Repulsion	944.23783024	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF65_orca
B	-0.075186	-1.660459	-0.182277
F	-1.080944	-2.600859	-0.218569
F	1.182801	-2.224489	-0.253836
F	-0.251600	-0.776390	-1.295904
O	-0.181426	-0.879827	1.086479
H	0.636814	-0.330214	1.377826
H	-1.065599	-0.315414	1.242574
H	1.737584	3.615647	0.014244
H	-3.118745	-1.721269	-0.439372
O	-2.224369	0.473146	1.378195
H	-2.053571	1.402470	1.105469
O	1.793762	0.567494	1.722277
H	2.556451	0.242363	1.194483
H	-2.873315	0.098639	0.748074
H	1.612392	1.455263	1.379592
O	1.139039	2.868901	0.076478
H	1.296352	2.312974	-0.717449
O	-3.583558	-0.890211	-0.586866
H	-3.201337	-0.554437	-1.400767
O	3.562401	-0.373530	-0.129312
H	3.218369	-1.270885	-0.181663
H	3.160920	0.075973	-0.883425
O	1.586042	1.053386	-1.883822
H	1.591783	1.211498	-2.830079
H	0.909302	0.364805	-1.723228
O	-1.591690	3.010826	0.658222
H	-1.708434	3.603496	1.402490
H	-0.645340	3.045821	0.433596

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	O5	1.493457
B1	F2	1.377396
B1	F4	1.432782
B1	F3	1.380501
O5	H6	1.027849
O5	H7	1.060514
H8	O16	0.959041
H9	O18	0.963568
O10	H11	0.983460
O10	H14	0.978999
O12	H15	0.968742
O12	H13	0.982838
O16	H17	0.981897
O18	H19	0.959829
O20	H21	0.962468
O20	H22	0.965363
O23	H24	0.959393
O23	H25	0.978729
O26	H28	0.973273
O26	H27	0.958552

Total SCF energy

	Value	Units
Total Energy	-934.26520767	Eh
Nuclear Repulsion	944.23783024	Eh
Electronic Energy	-1878.50303791	Eh
One Electron Energy	-3176.40727674	Eh
Two Electron Energy	1297.90423883	Eh
Potential Energy	-1862.89167669	Eh
Kinetic Energy	928.62646902	Eh
Virial Ratio	2.00607213

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.77869	-1.14936	0.62933
y	19.92122	-17.18205	2.73916
z	2.36200	-3.85125	-1.48925
μ [Debye]			8.08473

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26520767	Eh
Dispersion correction	-0.0115994	Eh
Final Single Point Energy	-934.17865741	Eh
Nuclear Repulsion	944.23783024	Eh

Report data

This HTML file

Title:	/8H2O/8h2O-BF3/gas CONF65_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495805
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