Transfluthrin_CONF51_water

Title:	Transfluthrin_CONF51_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/414249
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_CONF51_water
Cl	-1.281905	1.805467	-0.056277
Cl	-3.976613	2.845617	0.009300
F	1.098042	0.399310	2.052899
F	3.588307	-1.773096	-1.298680
F	4.870697	0.503450	-1.815406
F	2.361205	2.688719	1.502702
O	0.165255	-1.852385	0.572699
O	0.386819	-1.789604	-1.646609
C	-2.860548	-2.252509	-0.124600
C	-1.750775	-1.394830	-0.716604
C	-2.533170	-0.934432	0.490769
C	-2.536930	-3.514224	0.634999
C	-4.099380	-2.370252	-0.978049
C	-3.419163	0.243366	0.360522
C	-0.310027	-1.703212	-0.660094
C	-2.958637	1.465058	0.133667
C	1.572680	-2.023939	0.729335
C	2.307450	-0.756049	0.399788
C	2.020144	0.412326	1.090240
C	3.273384	-0.688746	-0.590066
C	3.938165	0.493356	-0.862662
C	2.674488	1.594821	0.807864
C	3.644562	1.648514	-0.171644
H	-2.015351	-0.929038	-1.659445
H	-2.001221	-0.981530	1.437003
H	-2.285689	-4.324589	-0.051150
H	-1.713621	-3.396755	1.336251
H	-3.409730	-3.829827	1.209107
H	-4.973802	-2.568772	-0.355784
H	-4.297420	-1.466200	-1.554464
H	-4.000929	-3.196709	-1.683298
H	-4.488846	0.114527	0.481554
H	1.933024	-2.864321	0.138154
H	1.710477	-2.279466	1.778411
H	4.162963	2.572875	-0.391474

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	1.721449
Cl2	C16	1.719792
F3	C19	1.333099
F4	C20	1.333089
F5	C21	1.333206
F6	C22	1.333251
O7	C17	1.426468
O7	C15	1.329633
O8	C15	1.210896
C9	C13	1.508954
C9	C12	1.507861
C9	C10	1.522392
C9	C11	1.491034
C10	H24	1.084395
C10	C11	1.510582
C10	C15	1.474465
C11	C14	1.479580
C11	H25	1.086530
C12	H26	1.091153
C12	H27	1.087838
C12	H28	1.091323
C13	H30	1.090314
C13	H31	1.090917
C13	H29	1.091438
C14	H32	1.084191
C14	C16	1.325171
C17	C18	1.502010
C17	H34	1.088505
C17	H33	1.088846
C18	C20	1.384691
C18	C19	1.387216
C19	C22	1.380651
C20	C21	1.383332
C21	C23	1.377715
C22	C23	1.379624
C23	H35	1.082362

Solvation input


CPCM Dielectric	-0.02684113Eh
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	-2049.15226707	Eh
Nuclear Repulsion	2357.89842512	Eh
Electronic Energy	-4407.05069219	Eh
One Electron Energy	-7512.82957047	Eh
Two Electron Energy	3105.77887828	Eh
Potential Energy	-4092.71002703	Eh
Kinetic Energy	2043.55775996	Eh
Virial Ratio	2.00273763
Dispersion correction	-0.019625065	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.23022	23.33535	-0.89487
y	-29.70474	28.69463	-1.01011
z	0.32338	0.97414	1.29753
μ [Debye]			4.75845

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.15226707	Eh
Final Single Point Energy	-2049.17189213
CPCM Dielectric	-0.02684113	Eh
Nuclear Repulsion	2357.89842512	Eh
Dispersion correction	-0.019625065	Eh

Report data

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