Tefluthrin_cis_CONF20_water

Title:	Tefluthrin_cis_CONF20_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/408394
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H14ClF7O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
Tefluthrin_cis_CONF20_water
Cl	-5.224529	0.958694	0.737680
F	-3.938161	3.591782	1.348619
F	-4.534870	3.495451	-0.710376
F	-2.444472	3.493716	-0.200955
F	3.104925	0.921346	1.777387
F	2.396851	-3.342456	-0.070617
F	3.891864	-2.668466	-2.176027
F	4.602873	1.579126	-0.297118
O	0.508177	-1.968249	1.650331
O	0.090242	0.171143	1.163033
C	-1.792493	-1.553496	-0.831106
C	-2.646075	-0.704441	0.077978
C	-1.521429	-1.542825	0.655310
C	-0.811552	-0.922658	-1.788271
C	-2.432367	-2.805357	-1.375400
C	-2.623363	0.757595	0.017969
C	-0.256406	-0.985140	1.172064
C	-3.668553	1.542462	0.258807
C	1.828519	-1.631417	2.082314
C	-3.638606	3.033657	0.169726
C	2.695835	-1.234383	0.922977
C	3.281738	0.013601	0.816567
C	2.928731	-2.120124	-0.118407
C	3.705133	-1.772485	-1.203261
C	4.067702	0.355823	-0.269564
C	4.299255	-0.523904	-1.312419
C	5.149121	-0.181494	-2.494783
H	-3.617778	-1.129697	0.298873
H	-1.851600	-2.429561	1.184484
H	-0.026831	-1.639575	-2.036355
H	-1.319603	-0.655723	-2.715982
H	-0.323803	-0.026299	-1.412357
H	-1.673726	-3.554908	-1.606133
H	-3.133852	-3.244344	-0.665842
H	-2.976421	-2.586197	-2.295553
H	-1.706486	1.250235	-0.273674
H	2.208290	-2.536375	2.553105
H	1.799444	-0.854292	2.844784
H	4.618563	-0.371631	-3.427147
H	5.445168	0.863561	-2.491246
H	6.058210	-0.783543	-2.504200

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	C18	1.729499
F2	C20	1.338292
F3	C20	1.338328
F4	C20	1.332297
F5	C22	1.333581
F6	C23	1.333895
F7	C24	1.335636
F8	C25	1.335529
O9	C17	1.334103
O9	C19	1.429464
O10	C17	1.207161
C11	C14	1.508763
C11	C15	1.507598
C11	C13	1.510967
C11	C12	1.508619
C12	H28	1.083441
C12	C13	1.516914
C12	C16	1.463443
C13	C17	1.475917
C13	H29	1.084130
C14	H31	1.090879
C14	H32	1.087506
C14	H30	1.091468
C15	H34	1.090075
C15	H35	1.091195
C15	H33	1.091146
C16	C18	1.329075
C16	H36	1.080932
C18	C20	1.494154
C19	C21	1.501311
C19	H37	1.088494
C19	H38	1.089096
C21	C23	1.386816
C21	C22	1.382776
C22	C25	1.383668
C23	C24	1.378608
C24	C26	1.387030
C25	C26	1.383865
C26	C27	1.495828
C27	H41	1.090410
C27	H40	1.086184
C27	H39	1.089471

Solvation input


CPCM Dielectric	-0.02586973Eh
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	-1965.97876842	Eh
Nuclear Repulsion	2814.80487002	Eh
Electronic Energy	-4780.78363844	Eh
One Electron Energy	-8310.02219839	Eh
Two Electron Energy	3529.23855994	Eh
Potential Energy	-3925.78588520	Eh
Kinetic Energy	1959.80711678	Eh
Virial Ratio	2.00314911
Dispersion correction	-0.020861385	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.58868	-6.43151	1.15717
y	-24.44709	22.07930	-2.36779
z	-12.58838	11.84903	-0.73935
μ [Debye]			6.95733

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1965.97876842	Eh
Final Single Point Energy	-1965.99962981
CPCM Dielectric	-0.02586973	Eh
Nuclear Repulsion	2814.80487002	Eh
Dispersion correction	-0.020861385	Eh

Report data

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