Tefluthrin_cis_CONF7_octanol

Title:	Tefluthrin_cis_CONF7_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/404262
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_CONF7_octanol
Cl	-1.549988	0.823749	1.811637
F	-2.360519	3.236295	0.199399
F	-2.052940	2.328148	-1.728238
F	-0.405183	2.550807	-0.361424
F	1.262717	-0.692160	2.435062
F	3.066046	-1.334305	-1.857303
F	3.707835	1.227903	-1.974293
F	1.820089	1.905424	2.273903
O	0.375817	-2.743874	0.676354
O	-0.227385	-1.707154	-1.206067
C	-3.104133	-2.645160	-0.555391
C	-2.924313	-1.361456	0.177281
C	-1.891783	-2.474956	0.339120
C	-2.977554	-2.713478	-2.056557
C	-4.151347	-3.589440	-0.011929
C	-2.571586	-0.092238	-0.488282
C	-0.528374	-2.262738	-0.178185
C	-2.011095	0.925243	0.152050
C	1.754302	-2.552705	0.363517
C	-1.708680	2.261839	-0.444412
C	2.131994	-1.100726	0.290911
C	1.847410	-0.229654	1.329799
C	2.761163	-0.558859	-0.815241
C	3.092393	0.780509	-0.876789
C	2.149586	1.114960	1.250229
C	2.794236	1.659106	0.150774
C	3.120033	3.117185	0.071666
H	-3.532095	-1.226775	1.067243
H	-1.930538	-2.996929	1.287512
H	-2.294496	-1.986746	-2.484978
H	-2.638659	-3.703655	-2.363050
H	-3.957321	-2.549532	-2.508021
H	-5.132785	-3.351264	-0.426059
H	-3.918850	-4.621712	-0.278844
H	-4.227189	-3.535639	1.074659
H	-2.816469	0.033262	-1.536178
H	2.007189	-3.069415	-0.561796
H	2.293295	-3.048086	1.169995
H	3.351990	3.528100	1.051821
H	3.976512	3.302066	-0.572482
H	2.276115	3.679608	-0.330992

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	1.725442
F2	C20	1.337517
F3	C20	1.330835
F4	C20	1.337720
F5	C22	1.333186
F6	C23	1.334228
F7	C24	1.335457
F8	C25	1.334657
O9	C17	1.333900
O9	C19	1.426406
O10	C17	1.206569
C11	C14	1.508041
C11	C15	1.511183
C11	C13	1.516216
C11	C12	1.488973
C12	H28	1.086080
C12	C16	1.475908
C12	C13	1.527152
C13	C17	1.473610
C13	H29	1.083238
C14	H30	1.085473
C14	H31	1.090522
C14	H32	1.091165
C15	H34	1.091276
C15	H35	1.090560
C15	H33	1.091537
C16	C18	1.326440
C16	H36	1.083422
C18	C20	1.494560
C19	H38	1.089184
C19	C21	1.502054
C19	H37	1.089562
C21	C23	1.383129
C21	C22	1.385295
C22	C25	1.380445
C23	C24	1.381089
C24	C26	1.384455
C25	C26	1.385810
C26	C27	1.496127
C27	H39	1.087823
C27	H41	1.091169
C27	H40	1.087504

Solvation input


CPCM Dielectric	-0.02097793Eh
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	-1965.98865568	Eh
Nuclear Repulsion	3046.00302147	Eh
Electronic Energy	-5011.99167715	Eh
One Electron Energy	-8773.66818366	Eh
Two Electron Energy	3761.67650651	Eh
Potential Energy	-3925.82475249	Eh
Kinetic Energy	1959.83609681	Eh
Virial Ratio	2.00313932
Dispersion correction	-0.024141769	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.10359	17.30522	-0.79837
y	-28.01245	26.52846	-1.48400
z	-6.77413	7.14509	0.37095
μ [Debye]			4.38580

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1965.98865568	Eh
Final Single Point Energy	-1966.01279745
CPCM Dielectric	-0.02097793	Eh
Nuclear Repulsion	3046.00302147	Eh
Dispersion correction	-0.024141769	Eh

Report data

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