/9H2O/7H2O-OH-H3O-BF3/gas CONF80

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF80_orca
B	1.346543	-1.057845	0.162676
F	0.511131	0.018997	-0.140825
F	2.335924	-0.607177	1.088012
F	0.583616	-2.049481	0.818924
O	1.922158	-1.521354	-1.069360
H	2.595069	-2.193948	-0.954501
H	-0.795562	2.536420	-0.603451
H	-2.489138	-0.927244	-0.163466
O	-1.653173	2.167875	-0.930100
H	-1.468317	1.172386	-1.872445
O	-2.695709	0.437983	1.019763
H	-2.032317	0.241346	1.737695
H	-2.064588	1.719728	-0.166240
H	-3.542935	0.560348	1.452500
O	-2.174686	-1.515456	-0.879620
H	-1.402424	-1.956937	-0.509272
O	0.761931	2.997398	-0.042777
H	0.890915	2.628148	0.845369
H	1.334104	2.460685	-0.597535
O	-0.907313	-0.173711	2.838813
H	-0.502506	-0.978560	2.496647
H	-0.193713	0.487167	2.800709
O	1.022140	-0.166662	-3.192493
H	1.098407	-0.702794	-3.984181
H	1.451295	-0.672880	-2.462411
O	-1.399428	0.314419	-2.520727
H	-0.433866	0.150811	-2.798255
H	-1.699463	-0.474287	-1.953452
O	1.329991	1.523447	2.401435
H	1.816269	0.800139	1.963073
H	1.888074	1.835738	3.116306

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	1.427664
B1	F4	1.412820
B1	O5	1.436693
B1	F2	1.396286
O5	H6	0.958324
H7	O9	0.988950
H8	O15	0.978647
O9	H13	0.976514
H10	O26	1.077554
O11	H12	0.997086
O11	H14	0.959180
O15	H16	0.963562
O17	H18	0.970456
O17	H19	0.960833
O20	H22	0.973364
O20	H21	0.963705
O23	H25	0.986636
O23	H24	0.959179
O26	H28	1.016798
O26	H27	1.017890
O29	H30	0.975603
O29	H31	0.959178

Total SCF energy

	Value	Units
Total Energy	-1010.56033978	Eh
Nuclear Repulsion	1119.17849217	Eh
Electronic Energy	-2129.73883196	Eh
One Electron Energy	-3631.81614690	Eh
Two Electron Energy	1502.07731495	Eh
Potential Energy	-2014.95969766	Eh
Kinetic Energy	1004.39935788	Eh
Virial Ratio	2.00613400

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.24815	10.75342	0.50527
y	8.97765	-9.31535	-0.33770
z	-3.08987	3.42231	0.33245
μ [Debye]			1.76075

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56033978	Eh
Dispersion correction	-0.01363283	Eh
Final Single Point Energy	-1010.46143984	Eh
Nuclear Repulsion	1119.17849217	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF80_orca
B	1.347361	-1.056764	0.162226
F	0.512389	0.020273	-0.142187
F	2.336575	-0.605632	1.087944
F	0.584026	-2.048184	0.818753
O	1.922985	-1.521081	-1.069808
H	2.595039	-2.193539	-0.954849
H	-0.794596	2.536168	-0.604064
H	-2.489277	-0.927099	-0.163940
O	-1.652818	2.167709	-0.929696
H	-1.469394	1.172869	-1.873047
O	-2.697272	0.436593	1.019357
H	-2.029600	0.246782	1.735327
H	-2.063233	1.719451	-0.165387
H	-3.542878	0.559914	1.454951
O	-2.173937	-1.515392	-0.879581
H	-1.401454	-1.956008	-0.508660
O	0.761498	2.997516	-0.041039
H	0.890262	2.627134	0.846745
H	1.334418	2.462078	-0.596248
O	-0.908285	-0.175296	2.837837
H	-0.502744	-0.979348	2.494829
H	-0.194749	0.485875	2.801343
O	1.021639	-0.168828	-3.193922
H	1.095735	-0.707593	-3.983677
H	1.451344	-0.673342	-2.462922
O	-1.399369	0.314602	-2.520861
H	-0.433348	0.151400	-2.797577
H	-1.699418	-0.473961	-1.953228
O	1.328812	1.522781	2.402023
H	1.815916	0.800125	1.963383
H	1.886812	1.835496	3.116772

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	1.427942
B1	F4	1.413019
B1	O5	1.436955
B1	F2	1.396372
O5	H6	0.957639
H7	O9	0.989112
H8	O15	0.978606
O9	H13	0.976496
H10	O26	1.077585
O11	H12	0.997210
O11	H14	0.959166
O15	H16	0.963564
O17	H18	0.970527
O17	H19	0.960827
O20	H22	0.973454
O20	H21	0.963648
O23	H25	0.986682
O23	H24	0.958890
O26	H28	1.016891
O26	H27	1.018039
O29	H30	0.975657
O29	H31	0.959177

Total SCF energy

	Value	Units
Total Energy	-1010.56036267	Eh
Nuclear Repulsion	1119.17884165	Eh
Electronic Energy	-2129.73920432	Eh
One Electron Energy	-3631.80915881	Eh
Two Electron Energy	1502.06995449	Eh
Potential Energy	-2014.95871541	Eh
Kinetic Energy	1004.39835274	Eh
Virial Ratio	2.00613503

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.25198	10.76046	0.50849
y	8.97279	-9.30599	-0.33320
z	-3.08306	3.41915	0.33609
μ [Debye]			1.76565

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56036267	Eh
Dispersion correction	-0.01363463	Eh
Final Single Point Energy	-1010.46144108	Eh
Nuclear Repulsion	1119.17884165	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF80_orca
B	1.347361	-1.056764	0.162226
F	0.512389	0.020273	-0.142187
F	2.336575	-0.605632	1.087944
F	0.584026	-2.048184	0.818753
O	1.922985	-1.521081	-1.069808
H	2.595039	-2.193539	-0.954849
H	-0.794596	2.536168	-0.604064
H	-2.489277	-0.927099	-0.163940
O	-1.652818	2.167709	-0.929696
H	-1.469394	1.172869	-1.873047
O	-2.697272	0.436593	1.019357
H	-2.029600	0.246782	1.735327
H	-2.063233	1.719451	-0.165387
H	-3.542878	0.559914	1.454951
O	-2.173937	-1.515392	-0.879581
H	-1.401454	-1.956008	-0.508660
O	0.761498	2.997516	-0.041039
H	0.890262	2.627134	0.846745
H	1.334418	2.462078	-0.596248
O	-0.908285	-0.175296	2.837837
H	-0.502744	-0.979348	2.494829
H	-0.194749	0.485875	2.801343
O	1.021639	-0.168828	-3.193922
H	1.095735	-0.707593	-3.983677
H	1.451344	-0.673342	-2.462922
O	-1.399369	0.314602	-2.520861
H	-0.433348	0.151400	-2.797577
H	-1.699418	-0.473961	-1.953228
O	1.328812	1.522781	2.402023
H	1.815916	0.800125	1.963383
H	1.886812	1.835496	3.116772

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	1.427942
B1	F4	1.413019
B1	O5	1.436955
B1	F2	1.396372
O5	H6	0.957639
H7	O9	0.989112
H8	O15	0.978606
O9	H13	0.976496
H10	O26	1.077585
O11	H12	0.997210
O11	H14	0.959166
O15	H16	0.963564
O17	H18	0.970527
O17	H19	0.960827
O20	H22	0.973454
O20	H21	0.963648
O23	H25	0.986682
O23	H24	0.958890
O26	H28	1.016891
O26	H27	1.018039
O29	H30	0.975657
O29	H31	0.959177

Total SCF energy

	Value	Units
Total Energy	-1010.56036978	Eh
Nuclear Repulsion	1119.17884165	Eh
Electronic Energy	-2129.73921143	Eh
One Electron Energy	-3631.80971264	Eh
Two Electron Energy	1502.07050121	Eh
Potential Energy	-2014.95915969	Eh
Kinetic Energy	1004.39878990	Eh
Virial Ratio	2.00613460

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.25198	10.76043	0.50845
y	8.97279	-9.30610	-0.33331
z	-3.08306	3.41917	0.33611
μ [Debye]			1.76574

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56036978	Eh
Dispersion correction	-0.01363463	Eh
Final Single Point Energy	-1010.46144819	Eh
Nuclear Repulsion	1119.17884165	Eh

Report data

This HTML file

Title:	/9H2O/7H2O-OH-H3O-BF3/gas CONF80_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497756
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