/9H2O/7H2O-OH-H3O-BF3/gas CONF89

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF89_orca
B	1.371209	-1.040808	-0.084596
F	1.154612	-2.396392	0.210971
F	0.261565	-0.290190	0.298316
F	2.496599	-0.605578	0.660848
O	1.555100	-0.814766	-1.513327
H	2.321678	-1.281590	-1.854295
H	-0.006905	2.189453	1.658529
H	-0.268140	-2.206640	2.988302
O	-0.966303	2.312176	1.574713
H	-1.190455	2.450067	0.064398
O	-0.955177	-1.317939	-2.667150
H	-0.048297	-1.238092	-2.318196
H	-1.374334	1.450998	1.777088
H	-0.920415	-1.007648	-3.573563
O	-0.876862	-2.385274	2.268169
H	-0.300836	-2.541506	1.506032
O	1.187035	2.043911	-1.640509
H	1.616415	2.264824	-0.800491
H	1.368841	1.094387	-1.753986
O	1.916240	2.085845	1.226638
H	2.611967	2.539545	1.705287
H	2.173859	1.151556	1.180383
O	-2.510378	0.243376	-1.146357
H	-2.510565	-0.082124	-0.226011
H	-1.990352	-0.401595	-1.686837
O	-1.281301	2.358852	-0.953400
H	-0.335317	2.242077	-1.305879
H	-1.830377	1.445458	-1.102549
O	-2.342653	-0.205971	1.649204
H	-3.173172	-0.318081	2.115637
H	-1.793397	-0.995484	1.870016

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	1.393327
B1	F2	1.404237
B1	F4	1.418314
B1	O5	1.458144
O5	H6	0.960118
H7	O9	0.970840
H8	O15	0.959710
O9	H13	0.974204
H10	O26	1.025907
O11	H14	0.958683
O11	H12	0.974975
O15	H16	0.968022
O17	H19	0.973410
O17	H18	0.968917
O20	H22	0.970259
O20	H21	0.958637
O23	H24	0.976211
O23	H25	0.989208
O26	H28	1.076113
O26	H27	1.016250
O29	H31	0.986798
O29	H30	0.959109

Total SCF energy

	Value	Units
Total Energy	-1010.56210649	Eh
Nuclear Repulsion	1120.63034845	Eh
Electronic Energy	-2131.19245495	Eh
One Electron Energy	-3634.67416564	Eh
Two Electron Energy	1503.48171069	Eh
Potential Energy	-2014.95533167	Eh
Kinetic Energy	1004.39322518	Eh
Virial Ratio	2.00614190

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.90991	11.65323	0.74332
y	10.11388	-9.93317	0.18071
z	-0.94587	1.57263	0.62676
μ [Debye]			2.51369

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56210649	Eh
Dispersion correction	-0.01375542	Eh
Final Single Point Energy	-1010.46139756	Eh
Nuclear Repulsion	1120.63034845	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF89_orca
B	1.372186	-1.040816	-0.084802
F	1.156620	-2.396503	0.210812
F	0.262535	-0.290768	0.299160
F	2.497736	-0.604825	0.660091
O	1.555261	-0.814177	-1.513840
H	2.321969	-1.280428	-1.855032
H	-0.006664	2.190277	1.656589
H	-0.270590	-2.209037	2.988115
O	-0.966313	2.312528	1.575293
H	-1.187938	2.450520	0.064244
O	-0.955105	-1.318771	-2.666565
H	-0.048663	-1.236515	-2.316746
H	-1.373291	1.450750	1.776412
H	-0.920036	-1.010270	-3.573325
O	-0.878764	-2.387392	2.267657
H	-0.302564	-2.539213	1.504592
O	1.187047	2.044050	-1.640817
H	1.614809	2.265242	-0.800051
H	1.368291	1.094320	-1.753251
O	1.916930	2.086500	1.226285
H	2.612762	2.540144	1.704863
H	2.175047	1.152395	1.178915
O	-2.509793	0.243400	-1.146452
H	-2.511568	-0.079881	-0.225322
H	-1.985396	-0.400706	-1.683605
O	-1.280858	2.358846	-0.953224
H	-0.335733	2.236800	-1.306493
H	-1.834789	1.447842	-1.100623
O	-2.343541	-0.206065	1.650176
H	-3.174981	-0.319114	2.114685
H	-1.794738	-0.996283	1.869648

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	1.393314
B1	F2	1.404188
B1	F4	1.418385
B1	O5	1.458435
O5	H6	0.960022
H7	O9	0.970814
H8	O15	0.959555
O9	H13	0.974034
H10	O26	1.025807
O11	H14	0.958445
O11	H12	0.975078
O15	H16	0.968155
O17	H19	0.973385
O17	H18	0.968914
O20	H22	0.970268
O20	H21	0.958651
O23	H24	0.976214
O23	H25	0.989140
O26	H28	1.076334
O26	H27	1.016344
O29	H31	0.986812
O29	H30	0.959084

Total SCF energy

	Value	Units
Total Energy	-1010.56209249	Eh
Nuclear Repulsion	1120.51681658	Eh
Electronic Energy	-2131.07890907	Eh
One Electron Energy	-3634.42827667	Eh
Two Electron Energy	1503.34936760	Eh
Potential Energy	-2014.95578380	Eh
Kinetic Energy	1004.39369131	Eh
Virial Ratio	2.00614142

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.92265	11.66344	0.74079
y	10.11604	-9.93380	0.18223
z	-0.94615	1.57172	0.62556
μ [Debye]			2.50765

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56209249	Eh
Dispersion correction	-0.01375611	Eh
Final Single Point Energy	-1010.46139786	Eh
Nuclear Repulsion	1120.51681658	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF89_orca
B	1.372186	-1.040816	-0.084802
F	1.156620	-2.396503	0.210812
F	0.262535	-0.290768	0.299160
F	2.497736	-0.604825	0.660091
O	1.555261	-0.814177	-1.513840
H	2.321969	-1.280428	-1.855032
H	-0.006664	2.190277	1.656589
H	-0.270590	-2.209037	2.988115
O	-0.966313	2.312528	1.575293
H	-1.187938	2.450520	0.064244
O	-0.955105	-1.318771	-2.666565
H	-0.048663	-1.236515	-2.316746
H	-1.373291	1.450750	1.776412
H	-0.920036	-1.010270	-3.573325
O	-0.878764	-2.387392	2.267657
H	-0.302564	-2.539213	1.504592
O	1.187047	2.044050	-1.640817
H	1.614809	2.265242	-0.800051
H	1.368291	1.094320	-1.753251
O	1.916930	2.086500	1.226285
H	2.612762	2.540144	1.704863
H	2.175047	1.152395	1.178915
O	-2.509793	0.243400	-1.146452
H	-2.511568	-0.079881	-0.225322
H	-1.985396	-0.400706	-1.683605
O	-1.280858	2.358846	-0.953224
H	-0.335733	2.236800	-1.306493
H	-1.834789	1.447842	-1.100623
O	-2.343541	-0.206065	1.650176
H	-3.174981	-0.319114	2.114685
H	-1.794738	-0.996283	1.869648

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	1.393314
B1	F2	1.404188
B1	F4	1.418385
B1	O5	1.458435
O5	H6	0.960022
H7	O9	0.970814
H8	O15	0.959555
O9	H13	0.974034
H10	O26	1.025807
O11	H14	0.958445
O11	H12	0.975078
O15	H16	0.968155
O17	H19	0.973385
O17	H18	0.968914
O20	H22	0.970268
O20	H21	0.958651
O23	H24	0.976214
O23	H25	0.989140
O26	H28	1.076334
O26	H27	1.016344
O29	H31	0.986812
O29	H30	0.959084

Total SCF energy

	Value	Units
Total Energy	-1010.56209001	Eh
Nuclear Repulsion	1120.51681658	Eh
Electronic Energy	-2131.07890658	Eh
One Electron Energy	-3634.42861792	Eh
Two Electron Energy	1503.34971133	Eh
Potential Energy	-2014.95564430	Eh
Kinetic Energy	1004.39355429	Eh
Virial Ratio	2.00614155

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.92265	11.66350	0.74085
y	10.11604	-9.93385	0.18219
z	-0.94615	1.57172	0.62557
μ [Debye]			2.50774

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56209001	Eh
Dispersion correction	-0.01375611	Eh
Final Single Point Energy	-1010.46139538	Eh
Nuclear Repulsion	1120.51681658	Eh

Report data

This HTML file

Title:	/9H2O/7H2O-OH-H3O-BF3/gas CONF89_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497760
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