/9H2O/7H2O-OH-H3O-BF3/gas CONF96

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF96_orca
B	0.181063	-1.502878	1.302191
F	-0.383858	-0.982902	0.127404
F	-0.834296	-1.691434	2.255393
F	0.809392	-2.705979	1.030379
O	1.154208	-0.494795	1.783295
H	1.464825	-0.724082	2.663568
H	-2.719763	0.822226	0.621848
H	2.607305	-0.104936	-1.459811
O	-2.306826	1.658585	0.295805
H	-1.837564	1.662508	-1.023617
O	0.275927	2.019840	1.392867
H	0.419332	2.547037	2.180710
H	-1.514279	1.804596	0.843252
H	0.610124	1.112249	1.586754
O	2.242193	0.418950	-2.223254
H	2.950642	0.500381	-2.865093
O	0.911724	2.693786	-1.286564
H	1.521034	1.999063	-1.601350
H	0.863112	2.590676	-0.319704
O	-3.298836	-0.649207	1.273995
H	-3.521441	-1.279288	0.586134
H	-2.541158	-1.042478	1.731108
O	-0.365408	-0.519537	-2.669776
H	-0.447296	-1.050510	-1.867445
H	0.582824	-0.290369	-2.701540
O	-1.346389	1.748618	-1.966683
H	-0.463457	2.236636	-1.768248
H	-1.061372	0.827832	-2.296984
O	3.134512	-0.922303	-0.143636
H	2.984800	-1.868013	-0.228097
H	2.548060	-0.670488	0.594807

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	1.405383
B1	F2	1.403437
B1	O5	1.481453
B1	F4	1.384244
O5	H6	0.961216
H7	O9	0.988088
H8	O15	0.995293
O9	H13	0.974242
H10	O26	1.066790
O11	H14	0.986408
O11	H12	0.958748
O15	H16	0.959421
O17	H19	0.973557
O17	H18	0.976212
O20	H22	0.968344
O20	H21	0.959014
O23	H24	0.965595
O23	H25	0.976049
O26	H28	1.018911
O26	H27	1.028157
O29	H31	0.976030
O29	H30	0.961205

Total SCF energy

	Value	Units
Total Energy	-1010.56465856	Eh
Nuclear Repulsion	1103.18398730	Eh
Electronic Energy	-2113.74864586	Eh
One Electron Energy	-3599.04478647	Eh
Two Electron Energy	1485.29614061	Eh
Potential Energy	-2014.97887940	Eh
Kinetic Energy	1004.41422084	Eh
Virial Ratio	2.00612341

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.36202	-0.93723	1.42479
y	15.54583	-15.20741	0.33842
z	-10.18226	10.39274	0.21048
μ [Debye]			3.76054

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56465856	Eh
Dispersion correction	-0.0135026	Eh
Final Single Point Energy	-1010.46395375	Eh
Nuclear Repulsion	1103.1839873	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF96_orca
B	0.179646	-1.502664	1.304409
F	-0.384817	-0.981829	0.129342
F	-0.835791	-1.688856	2.258953
F	0.805384	-2.707485	1.033219
O	1.155003	-0.495856	1.784090
H	1.465916	-0.725105	2.664292
H	-2.718560	0.820526	0.620437
H	2.610438	-0.099532	-1.459208
O	-2.307686	1.657975	0.295348
H	-1.837711	1.661716	-1.023555
O	0.275972	2.019060	1.392665
H	0.420679	2.547407	2.179720
H	-1.514673	1.804723	0.842031
H	0.613886	1.113051	1.585950
O	2.241523	0.418741	-2.224821
H	2.949012	0.502059	-2.867164
O	0.911708	2.693833	-1.286874
H	1.521034	1.999030	-1.601164
H	0.862768	2.590989	-0.320134
O	-3.299431	-0.650568	1.272795
H	-3.517447	-1.280786	0.583011
H	-2.543033	-1.042996	1.732091
O	-0.365263	-0.519541	-2.668336
H	-0.446371	-1.051197	-1.866527
H	0.582624	-0.290727	-2.701169
O	-1.346560	1.749775	-1.966765
H	-0.463998	2.238252	-1.767500
H	-1.060998	0.829568	-2.297708
O	3.133023	-0.922790	-0.144693
H	2.986433	-1.869095	-0.230100
H	2.546410	-0.673886	0.595089

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	1.406035
B1	F2	1.403806
B1	O5	1.481579
B1	F4	1.384444
O5	H6	0.961238
H7	O9	0.987837
H8	O15	0.995424
O9	H13	0.974303
H10	O26	1.067066
O11	H14	0.986102
O11	H12	0.958930
O15	H16	0.959212
O17	H19	0.973426
O17	H18	0.976119
O20	H22	0.968034
O20	H21	0.959431
O23	H24	0.965471
O23	H25	0.975666
O26	H28	1.018749
O26	H27	1.028218
O29	H31	0.976394
O29	H30	0.961393

Total SCF energy

	Value	Units
Total Energy	-1010.56461986	Eh
Nuclear Repulsion	1103.08692077	Eh
Electronic Energy	-2113.65154063	Eh
One Electron Energy	-3598.85529043	Eh
Two Electron Energy	1485.20374979	Eh
Potential Energy	-2014.97633261	Eh
Kinetic Energy	1004.41171275	Eh
Virial Ratio	2.00612588

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.38917	-0.95059	1.43858
y	15.54505	-15.20031	0.34474
z	-10.20687	10.41257	0.20571
μ [Debye]			3.79628

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56461986	Eh
Dispersion correction	-0.0135008	Eh
Final Single Point Energy	-1010.46395654	Eh
Nuclear Repulsion	1103.08692077	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF96_orca
B	0.179646	-1.502664	1.304409
F	-0.384817	-0.981829	0.129342
F	-0.835791	-1.688856	2.258953
F	0.805384	-2.707485	1.033219
O	1.155003	-0.495856	1.784090
H	1.465916	-0.725105	2.664292
H	-2.718560	0.820526	0.620437
H	2.610438	-0.099532	-1.459208
O	-2.307686	1.657975	0.295348
H	-1.837711	1.661716	-1.023555
O	0.275972	2.019060	1.392665
H	0.420679	2.547407	2.179720
H	-1.514673	1.804723	0.842031
H	0.613886	1.113051	1.585950
O	2.241523	0.418741	-2.224821
H	2.949012	0.502059	-2.867164
O	0.911708	2.693833	-1.286874
H	1.521034	1.999030	-1.601164
H	0.862768	2.590989	-0.320134
O	-3.299431	-0.650568	1.272795
H	-3.517447	-1.280786	0.583011
H	-2.543033	-1.042996	1.732091
O	-0.365263	-0.519541	-2.668336
H	-0.446371	-1.051197	-1.866527
H	0.582624	-0.290727	-2.701169
O	-1.346560	1.749775	-1.966765
H	-0.463998	2.238252	-1.767500
H	-1.060998	0.829568	-2.297708
O	3.133023	-0.922790	-0.144693
H	2.986433	-1.869095	-0.230100
H	2.546410	-0.673886	0.595089

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	1.406035
B1	F2	1.403806
B1	O5	1.481579
B1	F4	1.384444
O5	H6	0.961238
H7	O9	0.987837
H8	O15	0.995424
O9	H13	0.974303
H10	O26	1.067066
O11	H14	0.986102
O11	H12	0.958930
O15	H16	0.959212
O17	H19	0.973426
O17	H18	0.976119
O20	H22	0.968034
O20	H21	0.959431
O23	H24	0.965471
O23	H25	0.975666
O26	H28	1.018749
O26	H27	1.028218
O29	H31	0.976394
O29	H30	0.961393

Total SCF energy

	Value	Units
Total Energy	-1010.56461868	Eh
Nuclear Repulsion	1103.08692077	Eh
Electronic Energy	-2113.65153945	Eh
One Electron Energy	-3598.85505672	Eh
Two Electron Energy	1485.20351727	Eh
Potential Energy	-2014.97621787	Eh
Kinetic Energy	1004.41159919	Eh
Virial Ratio	2.00612599

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.38917	-0.95069	1.43848
y	15.54505	-15.20034	0.34471
z	-10.20687	10.41260	0.20574
μ [Debye]			3.79603

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56461868	Eh
Dispersion correction	-0.0135008	Eh
Final Single Point Energy	-1010.46395535	Eh
Nuclear Repulsion	1103.08692077	Eh

Report data

This HTML file

Title:	/9H2O/7H2O-OH-H3O-BF3/gas CONF96_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497768
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 )

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