Transfluthrin_CONF86_water

Title:	Transfluthrin_CONF86_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/414223
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H12Cl2F4O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
Transfluthrin_CONF86_water
Cl	-2.273798	0.766367	2.259976
Cl	-4.964619	1.588215	1.629778
F	2.649795	2.406473	-1.028234
F	2.272786	-2.205353	-0.194312
F	3.664489	-1.905810	2.074417
F	4.046503	2.697192	1.230530
O	0.293552	-0.223584	-1.567607
O	-0.328190	-0.351802	-3.706288
C	-2.458453	-1.849076	-1.413829
C	-1.989675	-0.549467	-2.029903
C	-2.326100	-0.617498	-0.557542
C	-1.473005	-2.966310	-1.174154
C	-3.820763	-2.340956	-1.834386
C	-3.491713	0.120994	-0.060297
C	-0.607919	-0.369449	-2.529152
C	-3.559835	0.734067	1.114780
C	1.666338	-0.098578	-1.953370
C	2.444380	0.085942	-0.688313
C	2.899135	1.330049	-0.283591
C	2.710377	-0.992095	0.142287
C	3.422841	-0.837954	1.315040
C	3.616051	1.483584	0.889253
C	3.883427	0.403227	1.701290
H	-2.719066	-0.072744	-2.676316
H	-1.475289	-0.633787	0.112109
H	-1.879906	-3.667710	-0.444087
H	-1.289475	-3.520628	-2.096312
H	-0.513994	-2.621067	-0.791425
H	-4.504875	-1.534813	-2.095593
H	-3.730455	-2.986603	-2.709342
H	-4.279038	-2.927705	-1.036401
H	-4.366153	0.186614	-0.696811
H	1.798842	0.750210	-2.622811
H	1.994888	-0.993140	-2.484159
H	4.441017	0.525749	2.620947

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	1.722326
Cl2	C16	1.722849
F3	C19	1.332423
F4	C20	1.332959
F5	C21	1.332428
F6	C22	1.332142
O7	C15	1.326083
O7	C17	1.431426
O8	C15	1.210045
C9	C12	1.508895
C9	C13	1.508212
C9	C11	1.505832
C9	C10	1.512707
C10	C15	1.480171
C10	C11	1.511839
C10	H24	1.084954
C11	H25	1.082856
C11	C14	1.466723
C12	H26	1.091113
C12	H27	1.091479
C12	H28	1.088750
C13	H30	1.091129
C13	H29	1.089084
C13	H31	1.091362
C14	C16	1.327142
C14	H32	1.083560
C17	H33	1.089105
C17	C18	1.496585
C17	H34	1.090836
C18	C19	1.385065
C18	C20	1.386656
C19	C22	1.383150
C20	C21	1.380838
C21	C23	1.379079
C22	C23	1.377703
C23	H35	1.082445

Solvation input


CPCM Dielectric	-0.02560494Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2049.15524625	Eh
Nuclear Repulsion	2258.79789614	Eh
Electronic Energy	-4307.95314239	Eh
One Electron Energy	-7313.37387534	Eh
Two Electron Energy	3005.42073295	Eh
Potential Energy	-4092.70413302	Eh
Kinetic Energy	2043.54888677	Eh
Virial Ratio	2.00274344
Dispersion correction	-0.017263553	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.19123	17.34327	0.15204
y	-20.47415	19.64002	-0.83413
z	-21.08915	21.33142	0.24227
μ [Debye]			2.24137

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.15524625	Eh
Final Single Point Energy	-2049.1725098
CPCM Dielectric	-0.02560494	Eh
Nuclear Repulsion	2258.79789614	Eh
Dispersion correction	-0.017263553	Eh

Report data

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