Tefluthrin_cis_CONF5_octanol

Title:	Tefluthrin_cis_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/415223
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_CONF5_octanol
Cl	-1.743493	1.160259	1.361979
F	-0.236017	2.466228	-0.889462
F	-2.232535	3.249910	-0.770939
F	-1.666966	1.996685	-2.426650
F	3.425611	-1.435953	-1.313795
F	0.824355	-0.576723	2.507074
F	1.452832	2.004434	2.349205
F	4.132747	1.114605	-1.403323
O	0.298411	-2.726409	0.848742
O	-0.099521	-1.884489	-1.178705
C	-3.070343	-2.657627	-0.670997
C	-2.885576	-1.300949	-0.083801
C	-1.920418	-2.427864	0.288147
C	-2.839073	-2.909356	-2.139806
C	-4.202144	-3.484684	-0.106375
C	-2.421682	-0.149361	-0.878400
C	-0.510545	-2.316119	-0.129553
C	-1.946647	0.965869	-0.340018
C	1.700594	-2.545841	0.671831
C	-1.521033	2.170669	-1.114969
C	2.085997	-1.094129	0.592735
C	2.929898	-0.609042	-0.390237
C	1.618654	-0.171711	1.516480
C	1.954213	1.164754	1.440140
C	3.293619	0.723936	-0.440571
C	2.811223	1.652176	0.465821
C	3.166647	3.103946	0.394041
H	-3.548294	-1.032057	0.733463
H	-2.055697	-2.828672	1.285567
H	-2.048344	-2.310064	-2.582040
H	-2.585896	-3.957889	-2.305467
H	-3.758260	-2.703737	-2.691788
H	-4.363957	-3.289356	0.954516
H	-5.133785	-3.263102	-0.630474
H	-4.000077	-4.550875	-0.222283
H	-2.502494	-0.198287	-1.957390
H	2.049276	-3.092993	-0.203645
H	2.152825	-3.010042	1.547582
H	4.068585	3.269234	-0.189793
H	2.361379	3.673444	-0.072993
H	3.334872	3.522609	1.384724

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	1.725066
F2	C20	1.337712
F3	C20	1.337667
F4	C20	1.331193
F5	C22	1.335093
F6	C23	1.332750
F7	C24	1.335232
F8	C25	1.335533
O9	C17	1.334095
O9	C19	1.424788
O10	C17	1.206634
C11	C14	1.508063
C11	C15	1.511223
C11	C13	1.514951
C11	C12	1.489803
C12	H28	1.086010
C12	C16	1.474022
C12	C13	1.529645
C13	C17	1.474687
C13	H29	1.083418
C14	H30	1.086266
C14	H31	1.091313
C14	H32	1.091727
C15	H35	1.091343
C15	H33	1.090792
C15	H34	1.091665
C16	H36	1.083118
C16	C18	1.326368
C18	C20	1.494403
C19	H38	1.089466
C19	C21	1.504081
C19	H37	1.089685
C21	C22	1.383370
C21	C23	1.386567
C22	C25	1.382627
C23	C24	1.380060
C24	C26	1.386125
C25	C26	1.384154
C26	C27	1.496367
C27	H41	1.088591
C27	H39	1.087048
C27	H40	1.091286

Solvation input


CPCM Dielectric	-0.02078525Eh
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	-1965.98898672	Eh
Nuclear Repulsion	3037.83176095	Eh
Electronic Energy	-5003.82074767	Eh
One Electron Energy	-8757.21080899	Eh
Two Electron Energy	3753.39006133	Eh
Potential Energy	-3925.80547783	Eh
Kinetic Energy	1959.81649111	Eh
Virial Ratio	2.00314953
Dispersion correction	-0.023918980	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.13509	17.29727	-0.83782
y	-28.29840	26.87730	-1.42109
z	-4.54337	5.11340	0.57003
μ [Debye]			4.43643

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1965.98898672	Eh
Final Single Point Energy	-1966.0129057
CPCM Dielectric	-0.02078525	Eh
Nuclear Repulsion	3037.83176095	Eh
Dispersion correction	-0.023918980	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License