/4H2O/4H2O-BF3/gas CONF3_orca

Title:	/4H2O/4H2O-BF3/gas CONF3_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/499114
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H8BF3O4
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

16
/4H2O/4H2O-BF3/gas CONF3_orca
B	-0.103501	-0.384914	0.869831
F	-0.677854	-0.051459	2.069263
F	0.927257	-1.279004	0.972090
F	-1.063988	-0.832305	-0.048700
O	0.494460	0.936329	0.309937
H	0.924033	0.876727	-0.615530
H	-0.184598	1.662562	0.340622
H	1.315296	-2.382821	-1.509440
O	-1.539121	2.584068	0.624457
H	-1.618683	2.510120	1.580908
O	1.507171	0.632655	-1.999177
H	1.306785	-0.319151	-2.174869
H	-2.278866	2.076030	0.278206
H	1.139398	1.132627	-2.730520
O	0.734610	-1.921886	-2.121924
H	-0.083862	-1.815596	-1.621247

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	1.554581
B1	F2	1.371025
B1	F4	1.402281
B1	F3	1.368326
O5	H6	1.022044
O5	H7	0.994724
H8	O15	0.961662
O9	H10	0.962599
O9	H13	0.961881
O11	H12	0.988411
O11	H14	0.959214
O15	H16	0.965335

Total SCF energy

	Value	Units
Total Energy	-629.11300610	Eh
Nuclear Repulsion	456.83159332	Eh
Electronic Energy	-1085.94459942	Eh
One Electron Energy	-1783.05675666	Eh
Two Electron Energy	697.11215723	Eh
Potential Energy	-1254.48398658	Eh
Kinetic Energy	625.37098048	Eh
Virial Ratio	2.00598369

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.24929	-2.03396	-0.78466
y	6.00368	-4.94017	1.06351
z	-9.78312	8.71393	-1.06919
μ [Debye]			4.32099

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-629.1130061	Eh
Dispersion correction	-0.00552167	Eh
Final Single Point Energy	-629.06187484	Eh
Nuclear Repulsion	456.83159332	Eh

JOB |

Atomic coordinates [Å]

16
/4H2O/4H2O-BF3/gas CONF3_orca
B	-0.103501	-0.384931	0.869833
F	-0.677862	-0.051455	2.069265
F	0.927262	-1.278999	0.972089
F	-1.063986	-0.832294	-0.048703
O	0.494461	0.936329	0.309931
H	0.924027	0.876725	-0.615534
H	-0.184599	1.662564	0.340628
H	1.315296	-2.382825	-1.509449
O	-1.539127	2.584068	0.624445
H	-1.618673	2.510124	1.580910
O	1.507154	0.632661	-1.999168
H	1.306794	-0.319155	-2.174864
H	-2.278870	2.076023	0.278218
H	1.139413	1.132625	-2.730529
O	0.734605	-1.921895	-2.121926
H	-0.083858	-1.815586	-1.621241

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	1.554599
B1	F2	1.371034
B1	F4	1.402274
B1	F3	1.368315
O5	H6	1.022040
O5	H7	0.994727
H8	O15	0.961658
O9	H10	0.962611
O9	H13	0.961875
O11	H12	0.988416
O11	H14	0.959211
O15	H16	0.965333

Total SCF energy

	Value	Units
Total Energy	-629.11301121	Eh
Nuclear Repulsion	456.83163072	Eh
Electronic Energy	-1085.94464193	Eh
One Electron Energy	-1783.05689488	Eh
Two Electron Energy	697.11225295	Eh
Potential Energy	-1254.48406061	Eh
Kinetic Energy	625.37104940	Eh
Virial Ratio	2.00598359

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.24933	-2.03394	-0.78461
y	6.00367	-4.94022	1.06344
z	-9.78310	8.71394	-1.06916
μ [Debye]			4.32078

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-629.11301121	Eh
Dispersion correction	-0.00552167	Eh
Final Single Point Energy	-629.06187997	Eh
Nuclear Repulsion	456.83163072	Eh

JOB |

Atomic coordinates [Å]

16
/4H2O/4H2O-BF3/gas CONF3_orca
B	-0.103544	-0.384861	0.869815
F	-0.678076	-0.051476	2.069198
F	0.927313	-1.278798	0.972096
F	-1.063911	-0.832229	-0.048842
O	0.494271	0.936488	0.309899
H	0.923625	0.876912	-0.615640
H	-0.184836	1.662671	0.340699
H	1.315223	-2.383303	-1.510210
O	-1.539531	2.583969	0.624203
H	-1.618017	2.510795	1.580816
O	1.507248	0.632554	-1.999003
H	1.307055	-0.319313	-2.174645
H	-2.279333	2.075168	0.279212
H	1.140405	1.132377	-2.730909
O	0.734320	-1.921826	-2.122077
H	-0.083674	-1.815146	-1.620704

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	1.554623
B1	F2	1.371041
B1	F4	1.402274
B1	F3	1.368302
O5	H6	1.022016
O5	H7	0.994724
H8	O15	0.961660
O9	H10	0.962613
O9	H13	0.961875
O11	H12	0.988422
O11	H14	0.959210
O15	H16	0.965334

Total SCF energy

	Value	Units
Total Energy	-629.11301044	Eh
Nuclear Repulsion	456.83404564	Eh
Electronic Energy	-1085.94705608	Eh
One Electron Energy	-1783.06152856	Eh
Two Electron Energy	697.11447249	Eh
Potential Energy	-1254.48403699	Eh
Kinetic Energy	625.37102655	Eh
Virial Ratio	2.00598362

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.25069	-2.03365	-0.78296
y	6.00292	-4.93981	1.06311
z	-9.78224	8.71393	-1.06831
μ [Debye]			4.31695

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-629.11301044	Eh
Dispersion correction	-0.00552168	Eh
Final Single Point Energy	-629.06187519	Eh
Nuclear Repulsion	456.83404564	Eh

JOB |

Atomic coordinates [Å]

16
/4H2O/4H2O-BF3/gas CONF3_orca
B	-0.103537	-0.384822	0.869797
F	-0.677964	-0.051335	2.069190
F	0.927301	-1.278807	0.972088
F	-1.063980	-0.832220	-0.048776
O	0.494320	0.936451	0.309840
H	0.923792	0.876822	-0.615664
H	-0.184799	1.662627	0.340534
H	1.315235	-2.383108	-1.509714
O	-1.539304	2.584010	0.624607
H	-1.618495	2.510289	1.581098
O	1.507250	0.632557	-1.999116
H	1.307049	-0.319306	-2.174728
H	-2.279118	2.075772	0.278770
H	1.139982	1.132370	-2.730820
O	0.734553	-1.921982	-2.122048
H	-0.083747	-1.815336	-1.621153

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	1.554589
B1	F2	1.371030
B1	F4	1.402281
B1	F3	1.368320
O5	H6	1.022037
O5	H7	0.994724
H8	O15	0.961656
O9	H10	0.962591
O9	H13	0.961891
O11	H12	0.988414
O11	H14	0.959213
O15	H16	0.965341

Total SCF energy

	Value	Units
Total Energy	-629.11301339	Eh
Nuclear Repulsion	456.83149962	Eh
Electronic Energy	-1085.94451301	Eh
One Electron Energy	-1783.05664511	Eh
Two Electron Energy	697.11213210	Eh
Potential Energy	-1254.48406881	Eh
Kinetic Energy	625.37105542	Eh
Virial Ratio	2.00598358

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.24991	-2.03403	-0.78412
y	6.00271	-4.93939	1.06332
z	-9.78268	8.71371	-1.06897
μ [Debye]			4.31969

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-629.11301339	Eh
Dispersion correction	-0.00552164	Eh
Final Single Point Energy	-629.06188057	Eh
Nuclear Repulsion	456.83149962	Eh

JOB |

Atomic coordinates [Å]

16
/4H2O/4H2O-BF3/gas CONF3_orca
B	-0.103583	-0.384793	0.869728
F	-0.678104	-0.051302	2.069086
F	0.927287	-1.278710	0.972095
F	-1.063953	-0.832237	-0.048895
O	0.494275	0.936508	0.309792
H	0.923858	0.876852	-0.615658
H	-0.184884	1.662662	0.340417
H	1.315270	-2.383321	-1.509965
O	-1.539448	2.583991	0.624576
H	-1.618323	2.510648	1.581140
O	1.507335	0.632513	-1.999071
H	1.306963	-0.319295	-2.174781
H	-2.279233	2.075417	0.279198
H	1.140304	1.132433	-2.730815
O	0.734482	-1.921967	-2.122018
H	-0.083710	-1.815417	-1.620921

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	1.554606
B1	F2	1.371040
B1	F4	1.402278
B1	F3	1.368305
O5	H6	1.022036
O5	H7	0.994733
H8	O15	0.961650
O9	H10	0.962609
O9	H13	0.961881
O11	H12	0.988414
O11	H14	0.959209
O15	H16	0.965344

Total SCF energy

	Value	Units
Total Energy	-629.11301109	Eh
Nuclear Repulsion	456.83276747	Eh
Electronic Energy	-1085.94577857	Eh
One Electron Energy	-1783.05941557	Eh
Two Electron Energy	697.11363701	Eh
Potential Energy	-1254.48400375	Eh
Kinetic Energy	625.37099266	Eh
Virial Ratio	2.00598368

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.25054	-2.03409	-0.78355
y	6.00237	-4.93923	1.06314
z	-9.78202	8.71333	-1.06869
μ [Debye]			4.31830

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-629.11301109	Eh
Dispersion correction	-0.00552161	Eh
Final Single Point Energy	-629.06187726	Eh
Nuclear Repulsion	456.83276747	Eh

JOB |

Atomic coordinates [Å]

16
/4H2O/4H2O-BF3/gas CONF3_orca
B	-0.103624	-0.384664	0.869673
F	-0.677996	-0.051324	2.069127
F	0.927256	-1.278613	0.971850
F	-1.064130	-0.832144	-0.048819
O	0.494122	0.936643	0.309709
H	0.923475	0.877047	-0.615856
H	-0.184993	1.662815	0.340577
H	1.315191	-2.383556	-1.510108
O	-1.539635	2.584027	0.624697
H	-1.618156	2.510620	1.581260
O	1.507439	0.632460	-1.999027
H	1.307539	-0.319483	-2.174508
H	-2.279454	2.075321	0.279549
H	1.140613	1.132004	-2.731136
O	0.734489	-1.922040	-2.122136
H	-0.083597	-1.815132	-1.620946

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	1.554578
B1	F2	1.371025
B1	F4	1.402297
B1	F3	1.368320
O5	H6	1.022040
O5	H7	0.994724
H8	O15	0.961660
O9	H10	0.962583
O9	H13	0.961895
O11	H12	0.988407
O11	H14	0.959213
O15	H16	0.965342

Total SCF energy

	Value	Units
Total Energy	-629.11301192	Eh
Nuclear Repulsion	456.82969257	Eh
Electronic Energy	-1085.94270450	Eh
One Electron Energy	-1783.05303107	Eh
Two Electron Energy	697.11032657	Eh
Potential Energy	-1254.48400280	Eh
Kinetic Energy	625.37099088	Eh
Virial Ratio	2.00598368

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.25117	-2.03415	-0.78298
y	6.00165	-4.93862	1.06303
z	-9.78156	8.71303	-1.06853
μ [Debye]			4.31720

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-629.11301192	Eh
Dispersion correction	-0.00552155	Eh
Final Single Point Energy	-629.06187899	Eh
Nuclear Repulsion	456.82969257	Eh

JOB |

Atomic coordinates [Å]

16
/4H2O/4H2O-BF3/gas CONF3_orca
B	-0.103624	-0.384664	0.869673
F	-0.677996	-0.051324	2.069127
F	0.927256	-1.278613	0.971850
F	-1.064130	-0.832144	-0.048819
O	0.494122	0.936643	0.309709
H	0.923475	0.877047	-0.615856
H	-0.184993	1.662815	0.340577
H	1.315191	-2.383556	-1.510108
O	-1.539635	2.584027	0.624697
H	-1.618156	2.510620	1.581260
O	1.507439	0.632460	-1.999027
H	1.307539	-0.319483	-2.174508
H	-2.279454	2.075321	0.279549
H	1.140613	1.132004	-2.731136
O	0.734489	-1.922040	-2.122136
H	-0.083597	-1.815132	-1.620946

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	1.554578
B1	F2	1.371025
B1	F4	1.402297
B1	F3	1.368320
O5	H6	1.022040
O5	H7	0.994724
H8	O15	0.961660
O9	H10	0.962583
O9	H13	0.961895
O11	H12	0.988407
O11	H14	0.959213
O15	H16	0.965342

Total SCF energy

	Value	Units
Total Energy	-629.11301209	Eh
Nuclear Repulsion	456.82969257	Eh
Electronic Energy	-1085.94270466	Eh
One Electron Energy	-1783.05303917	Eh
Two Electron Energy	697.11033451	Eh
Potential Energy	-1254.48401243	Eh
Kinetic Energy	625.37100034	Eh
Virial Ratio	2.00598367

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.25117	-2.03417	-0.78300
y	6.00165	-4.93860	1.06305
z	-9.78156	8.71304	-1.06852
μ [Debye]			4.31723

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-629.11301209	Eh
Dispersion correction	-0.00552155	Eh
Final Single Point Energy	-629.06187915	Eh
Nuclear Repulsion	456.82969257	Eh

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