Transfluthrin_CONF30_octanol

Title:	Transfluthrin_CONF30_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464859
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C15H12Cl2F4O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
Transfluthrin_CONF30_octanol
Cl	-4.009532	-1.326654	2.169302
Cl	-5.115678	1.317466	1.846678
F	4.603555	0.510680	-2.128125
F	1.340706	-0.228656	1.183824
F	2.754662	1.256065	2.898546
F	6.024861	1.953383	-0.398307
O	0.821592	-0.288812	-1.606984
O	-0.078240	-2.198776	-0.849322
C	-2.670166	-1.002641	-2.135870
C	-1.482833	-0.358957	-1.448935
C	-2.691559	-0.811017	-0.647665
C	-2.592284	-2.414150	-2.664396
C	-3.487043	-0.094272	-3.022648
C	-3.531139	0.204399	-0.002112
C	-0.204627	-1.071825	-1.257703
C	-4.126975	0.075057	1.176832
C	2.152389	-0.782458	-1.466578
C	2.926335	0.094499	-0.524889
C	4.127284	0.678136	-0.893496
C	2.487112	0.314929	0.773044
C	3.217013	1.079418	1.661249
C	4.865225	1.432794	0.000971
C	4.418111	1.644706	1.286390
H	-1.385070	0.708105	-1.612692
H	-2.532578	-1.718723	-0.077061
H	-2.114490	-3.109397	-1.977372
H	-3.601888	-2.786096	-2.853253
H	-2.048463	-2.444887	-3.611040
H	-4.531816	-0.410780	-3.037069
H	-3.457603	0.950148	-2.713924
H	-3.114664	-0.137891	-4.047741
H	-3.682396	1.143860	-0.520364
H	2.601824	-0.780298	-2.457667
H	2.159712	-1.811513	-1.107017
H	4.995251	2.236384	1.985559

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C16	1.721506
Cl2	C16	1.723313
F3	C19	1.333861
F4	C20	1.333593
F5	C21	1.332620
F6	C22	1.332363
O7	C17	1.426331
O7	C15	1.337248
O8	C15	1.205308
C9	C12	1.509226
C9	C11	1.500644
C9	C10	1.515245
C9	C13	1.509569
C10	H24	1.083972
C10	C11	1.519016
C10	C15	1.475995
C11	H25	1.083879
C11	C14	1.467209
C12	H26	1.087960
C12	H28	1.092163
C12	H27	1.092388
C13	H29	1.091758
C13	H31	1.091506
C13	H30	1.089491
C14	H32	1.083536
C14	C16	1.327275
C17	H34	1.090088
C17	H33	1.088234
C17	C18	1.501607
C18	C20	1.387853
C18	C19	1.385201
C19	C22	1.383523
C20	C21	1.380618
C21	C23	1.379386
C22	C23	1.377360
C23	H35	1.082594

Solvation input


CPCM Dielectric	-0.02049945Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2049.16732817	Eh
Nuclear Repulsion	2207.91079461	Eh
Electronic Energy	-4257.07812278	Eh
One Electron Energy	-7212.31285470	Eh
Two Electron Energy	2955.23473192	Eh
Potential Energy	-4092.70125408	Eh
Kinetic Energy	2043.53392591	Eh
Virial Ratio	2.00275670
Dispersion correction	-0.016235104	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.95887	17.35964	0.40077
y	-10.99292	11.73794	0.74502
z	-27.54046	26.13416	-1.40630
μ [Debye]			4.17145

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.16732817	Eh
Final Single Point Energy	-2049.18356327
CPCM Dielectric	-0.02049945	Eh
Nuclear Repulsion	2207.91079461	Eh
Dispersion correction	-0.016235104	Eh

Report data

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