/9H2O/7H2O-OH-H3O-BF3/gas CONF82

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF82_orca
B	0.464530	-1.602778	0.802017
F	1.240042	-2.340303	-0.129989
F	0.030197	-0.423813	0.191620
F	-0.668883	-2.378647	1.133075
O	1.238437	-1.225006	1.962638
H	1.656277	-1.976459	2.386929
H	-1.613740	1.665143	1.493472
H	1.289031	-1.388606	-1.716688
O	-2.206479	1.747816	0.706981
H	-1.455187	2.089236	-0.475155
O	-2.805986	-1.012137	-0.249616
H	-2.146139	-1.536538	0.228185
H	-2.555939	0.858833	0.542058
H	-3.622707	-1.513862	-0.226417
O	1.237335	-0.791998	-2.481067
H	1.722561	-1.213444	-3.192725
O	1.552412	1.877588	-1.153932
H	1.664334	1.040348	-1.628214
H	1.797643	1.686278	-0.227063
O	-0.480546	1.443318	2.761878
H	0.391314	1.649477	2.392028
H	-0.422779	0.499697	2.940415
O	-1.485958	0.053657	-2.611635
H	-0.606974	-0.360792	-2.669301
H	-1.969849	-0.441825	-1.929847
O	-0.954300	2.224570	-1.390211
H	0.063220	2.158987	-1.251694
H	-1.208598	1.412533	-1.963509
O	2.142634	1.273706	1.508737
H	2.987226	1.498590	1.902095
H	1.983118	0.317973	1.678457

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	1.396849
B1	F2	1.419154
B1	O5	1.445228
B1	F4	1.412868
O5	H6	0.958799
H7	O9	0.988303
H8	O15	0.971025
O9	H13	0.969336
H10	O26	1.051918
O11	H12	0.968859
O11	H14	0.958801
O15	H16	0.958915
O17	H19	0.977662
O17	H18	0.968732
O20	H22	0.962098
O20	H21	0.969242
O23	H24	0.973502
O23	H25	0.971848
O26	H28	1.026032
O26	H27	1.028997
O29	H31	0.983705
O29	H30	0.958457

Total SCF energy

	Value	Units
Total Energy	-1010.56353905	Eh
Nuclear Repulsion	1126.31880307	Eh
Electronic Energy	-2136.88234212	Eh
One Electron Energy	-3646.07356905	Eh
Two Electron Energy	1509.19122693	Eh
Potential Energy	-2014.94062441	Eh
Kinetic Energy	1004.37708536	Eh
Virial Ratio	2.00615949

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.04487	3.05219	1.00732
y	13.22489	-14.43215	-1.20726
z	-4.18826	4.29479	0.10653
μ [Debye]			4.00566

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56353905	Eh
Dispersion correction	-0.01392606	Eh
Final Single Point Energy	-1010.46196275	Eh
Nuclear Repulsion	1126.31880307	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF82_orca
B	0.463730	-1.601706	0.802492
F	1.240199	-2.338713	-0.128830
F	0.029069	-0.422308	0.192678
F	-0.670093	-2.377676	1.132252
O	1.237158	-1.223917	1.963642
H	1.654214	-1.975374	2.388587
H	-1.613544	1.662609	1.493817
H	1.285717	-1.390293	-1.718248
O	-2.206224	1.746354	0.707417
H	-1.455700	2.089012	-0.474924
O	-2.805387	-1.012871	-0.250401
H	-2.145647	-1.536380	0.228900
H	-2.555499	0.857550	0.541161
H	-3.622276	-1.514282	-0.226225
O	1.239070	-0.791645	-2.481404
H	1.722859	-1.214218	-3.193160
O	1.552962	1.877751	-1.154540
H	1.664722	1.040732	-1.629293
H	1.798977	1.686157	-0.227880
O	-0.480615	1.442030	2.763082
H	0.390214	1.650177	2.392453
H	-0.421423	0.497989	2.938124
O	-1.485634	0.054171	-2.612429
H	-0.606810	-0.360650	-2.668454
H	-1.970585	-0.439939	-1.930372
O	-0.954159	2.224394	-1.389620
H	0.063305	2.158392	-1.250767
H	-1.208718	1.412330	-1.962780
O	2.143616	1.274199	1.508436
H	2.988707	1.498839	1.901026
H	1.983978	0.318833	1.679636

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	1.397062
B1	F2	1.418959
B1	O5	1.445401
B1	F4	1.412949
O5	H6	0.958750
H7	O9	0.988285
H8	O15	0.971063
O9	H13	0.969333
H10	O26	1.051922
O11	H12	0.969045
O11	H14	0.958804
O15	H16	0.958758
O17	H19	0.977717
O17	H18	0.968753
O20	H22	0.961955
O20	H21	0.969038
O23	H24	0.973420
O23	H25	0.971866
O26	H28	1.026041
O26	H27	1.029014
O29	H31	0.983625
O29	H30	0.958524

Total SCF energy

	Value	Units
Total Energy	-1010.56355404	Eh
Nuclear Repulsion	1126.35116565	Eh
Electronic Energy	-2136.91471969	Eh
One Electron Energy	-3646.13252227	Eh
Two Electron Energy	1509.21780258	Eh
Potential Energy	-2014.94033918	Eh
Kinetic Energy	1004.37678514	Eh
Virial Ratio	2.00615981

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.04258	3.04660	1.00402
y	13.21248	-14.42361	-1.21113
z	-4.19340	4.29746	0.10406
μ [Debye]			4.00744

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56355404	Eh
Dispersion correction	-0.01392789	Eh
Final Single Point Energy	-1010.4619687	Eh
Nuclear Repulsion	1126.35116565	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF82_orca
B	0.462108	-1.599953	0.803223
F	1.239268	-2.336916	-0.127060
F	0.027434	-0.420140	0.193595
F	-0.672517	-2.375552	1.131716
O	1.234737	-1.222046	1.965128
H	1.650278	-1.973531	2.391436
H	-1.614042	1.659843	1.494490
H	1.288115	-1.389105	-1.717847
O	-2.206237	1.743993	0.707793
H	-1.454191	2.087160	-0.473519
O	-2.804942	-1.013272	-0.250511
H	-2.144533	-1.537054	0.227994
H	-2.555073	0.855178	0.540594
H	-3.621674	-1.514932	-0.226269
O	1.237719	-0.793298	-2.482907
H	1.723117	-1.215284	-3.193746
O	1.553773	1.877615	-1.155557
H	1.665497	1.040610	-1.630412
H	1.800302	1.686151	-0.228970
O	-0.481187	1.439228	2.764120
H	0.388795	1.651420	2.394353
H	-0.418642	0.494801	2.935525
O	-1.486790	0.055153	-2.612552
H	-0.608113	-0.359534	-2.669956
H	-1.971059	-0.439358	-1.930284
O	-0.953784	2.224368	-1.388545
H	0.063966	2.159102	-1.251272
H	-1.208267	1.412660	-1.962246
O	2.145396	1.275284	1.507937
H	2.991345	1.498762	1.899505
H	1.985312	0.320193	1.679573

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	1.397336
B1	F2	1.418633
B1	O5	1.445611
B1	F4	1.413094
O5	H6	0.958719
H7	O9	0.988265
H8	O15	0.971001
O9	H13	0.969347
H10	O26	1.051906
O11	H12	0.969255
O11	H14	0.958802
O15	H16	0.958632
O17	H19	0.977752
O17	H18	0.968786
O20	H22	0.961891
O20	H21	0.968825
O23	H24	0.973311
O23	H25	0.971878
O26	H28	1.026043
O26	H27	1.029038
O29	H31	0.983506
O29	H30	0.958591

Total SCF energy

	Value	Units
Total Energy	-1010.56357241	Eh
Nuclear Repulsion	1126.43332013	Eh
Electronic Energy	-2136.99689254	Eh
One Electron Energy	-3646.29565891	Eh
Two Electron Energy	1509.29876637	Eh
Potential Energy	-2014.93973626	Eh
Kinetic Energy	1004.37616385	Eh
Virial Ratio	2.00616045

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.02061	3.03509	1.01448
y	13.19693	-14.40946	-1.21253
z	-4.20181	4.30225	0.10044
μ [Debye]			4.02656

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56357241	Eh
Dispersion correction	-0.01393038	Eh
Final Single Point Energy	-1010.46197116	Eh
Nuclear Repulsion	1126.43332013	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF82_orca
B	0.462108	-1.599953	0.803223
F	1.239268	-2.336916	-0.127060
F	0.027434	-0.420140	0.193595
F	-0.672517	-2.375552	1.131716
O	1.234737	-1.222046	1.965128
H	1.650278	-1.973531	2.391436
H	-1.614042	1.659843	1.494490
H	1.288115	-1.389105	-1.717847
O	-2.206237	1.743993	0.707793
H	-1.454191	2.087160	-0.473519
O	-2.804942	-1.013272	-0.250511
H	-2.144533	-1.537054	0.227994
H	-2.555073	0.855178	0.540594
H	-3.621674	-1.514932	-0.226269
O	1.237719	-0.793298	-2.482907
H	1.723117	-1.215284	-3.193746
O	1.553773	1.877615	-1.155557
H	1.665497	1.040610	-1.630412
H	1.800302	1.686151	-0.228970
O	-0.481187	1.439228	2.764120
H	0.388795	1.651420	2.394353
H	-0.418642	0.494801	2.935525
O	-1.486790	0.055153	-2.612552
H	-0.608113	-0.359534	-2.669956
H	-1.971059	-0.439358	-1.930284
O	-0.953784	2.224368	-1.388545
H	0.063966	2.159102	-1.251272
H	-1.208267	1.412660	-1.962246
O	2.145396	1.275284	1.507937
H	2.991345	1.498762	1.899505
H	1.985312	0.320193	1.679573

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	1.397336
B1	F2	1.418633
B1	O5	1.445611
B1	F4	1.413094
O5	H6	0.958719
H7	O9	0.988265
H8	O15	0.971001
O9	H13	0.969347
H10	O26	1.051906
O11	H12	0.969255
O11	H14	0.958802
O15	H16	0.958632
O17	H19	0.977752
O17	H18	0.968786
O20	H22	0.961891
O20	H21	0.968825
O23	H24	0.973311
O23	H25	0.971878
O26	H28	1.026043
O26	H27	1.029038
O29	H31	0.983506
O29	H30	0.958591

Total SCF energy

	Value	Units
Total Energy	-1010.56357522	Eh
Nuclear Repulsion	1126.43332013	Eh
Electronic Energy	-2136.99689535	Eh
One Electron Energy	-3646.29575829	Eh
Two Electron Energy	1509.29886295	Eh
Potential Energy	-2014.93991472	Eh
Kinetic Energy	1004.37633950	Eh
Virial Ratio	2.00616028

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.02061	3.03502	1.01441
y	13.19693	-14.40947	-1.21255
z	-4.20181	4.30226	0.10045
μ [Debye]			4.02648

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56357522	Eh
Dispersion correction	-0.01393038	Eh
Final Single Point Energy	-1010.46197396	Eh
Nuclear Repulsion	1126.43332013	Eh

Report data

This HTML file

Title:	/9H2O/7H2O-OH-H3O-BF3/gas CONF82_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497758
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