Tefluthrin_cis_CONF6_water

Title:	Tefluthrin_cis_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/463975
Program:	Orca 5.0.3 - RELEASE
Author:	Alcamí, Manuel
Formula:	C17H14ClF7O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
Tefluthrin_cis_CONF6_water
Cl	-1.548237	1.082308	1.264263
F	-1.953429	3.231415	-0.827309
F	-1.590619	1.951030	-2.518780
F	-0.045885	2.277970	-1.056119
F	3.182672	-1.336609	-1.380324
F	0.970881	-0.631548	2.705888
F	1.510348	1.960800	2.547405
F	3.785286	1.238181	-1.498250
O	0.272582	-2.709908	0.889682
O	-0.092299	-1.882225	-1.152245
C	-3.072150	-2.657428	-0.677616
C	-2.896633	-1.285157	-0.129936
C	-1.936582	-2.397342	0.293625
C	-2.819843	-2.956434	-2.133875
C	-4.206944	-3.471252	-0.100384
C	-2.414291	-0.155648	-0.947022
C	-0.521907	-2.299402	-0.102238
C	-1.843895	0.922870	-0.427936
C	1.680055	-2.530694	0.731841
C	-1.361728	2.097296	-1.215715
C	2.049952	-1.076055	0.664628
C	2.770016	-0.544100	-0.390060
C	1.658248	-0.188448	1.652916
C	1.952000	1.157883	1.576561
C	3.083449	0.799763	-0.449964
C	2.685728	1.692300	0.531021
C	3.001802	3.152673	0.457239
H	-3.570751	-0.991391	0.669404
H	-2.088594	-2.770557	1.298752
H	-2.057795	-2.337347	-2.598234
H	-2.520353	-3.997893	-2.258006
H	-3.744988	-2.812837	-2.694272
H	-4.003382	-4.539021	-0.192589
H	-4.370766	-3.251157	0.954949
H	-5.135246	-3.260624	-0.633730
H	-2.554815	-0.194129	-2.020473
H	2.041063	-3.071218	-0.142163
H	2.121492	-2.998651	1.609948
H	3.114920	3.585190	1.448589
H	3.924538	3.334816	-0.088234
H	2.203153	3.694493	-0.050688

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	1.725216
F2	C20	1.336860
F3	C20	1.331076
F4	C20	1.337743
F5	C22	1.333783
F6	C23	1.333252
F7	C24	1.335017
F8	C25	1.335548
O9	C17	1.335527
O9	C19	1.427589
O10	C17	1.208766
C11	C14	1.507897
C11	C15	1.511047
C11	C13	1.516730
C11	C12	1.487914
C12	H28	1.086130
C12	C16	1.475152
C12	C13	1.529071
C13	C17	1.472279
C13	H29	1.082902
C14	H30	1.086101
C14	H31	1.090752
C14	H32	1.091127
C15	H33	1.090903
C15	H34	1.090416
C15	H35	1.091131
C16	H36	1.083294
C16	C18	1.325897
C18	C20	1.494107
C19	H38	1.088541
C19	C21	1.502437
C19	H37	1.089209
C21	C22	1.383414
C21	C23	1.384916
C22	C25	1.381230
C23	C24	1.380119
C24	C26	1.384598
C25	C26	1.384607
C26	C27	1.496007
C27	H39	1.087493
C27	H41	1.090596
C27	H40	1.087271

Solvation input


CPCM Dielectric	-0.02510023Eh
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	-1965.97682056	Eh
Nuclear Repulsion	3063.54675146	Eh
Electronic Energy	-5029.52357202	Eh
One Electron Energy	-8808.88936786	Eh
Two Electron Energy	3779.36579584	Eh
Potential Energy	-3925.81771716	Eh
Kinetic Energy	1959.84089659	Eh
Virial Ratio	2.00313083
Dispersion correction	-0.024629696	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.16717	18.14308	-1.02409
y	-27.88555	26.50944	-1.37610
z	-4.09302	4.70860	0.61559
μ [Debye]			4.63233

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1965.97682056	Eh
Final Single Point Energy	-1966.00145026
CPCM Dielectric	-0.02510023	Eh
Nuclear Repulsion	3063.54675146	Eh
Dispersion correction	-0.024629696	Eh

Report data

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