Tefluthrin_cis_CONF4_water

Title:	Tefluthrin_cis_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407140
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_CONF4_water
Cl	-1.504242	0.972761	1.512047
F	-1.774500	2.045438	-2.208904
F	-0.211755	2.405608	-0.773436
F	-2.173340	3.210841	-0.444469
F	1.154617	-0.715751	2.551039
F	3.108652	-1.229723	-1.692086
F	3.683402	1.356385	-1.740038
F	1.666096	1.890041	2.468261
O	0.397100	-2.756290	0.728323
O	-0.134214	-1.841995	-1.238249
C	-3.059381	-2.687535	-0.589814
C	-2.860505	-1.358810	0.051336
C	-1.855235	-2.482825	0.307558
C	-2.921903	-2.855295	-2.081964
C	-4.131149	-3.572280	0.003010
C	-2.461472	-0.164502	-0.716880
C	-0.476564	-2.323815	-0.183721
C	-1.896172	0.900967	-0.166322
C	1.784196	-2.529327	0.478421
C	-1.516416	2.141890	-0.906545
C	2.113623	-1.064255	0.434203
C	1.771790	-0.220214	1.477974
C	2.755815	-0.482330	-0.644380
C	3.050870	0.866969	-0.669916
C	2.046271	1.131880	1.437254
C	2.705839	1.715661	0.368393
C	2.999909	3.182085	0.326989
H	-3.471172	-1.139317	0.922121
H	-1.923584	-2.934378	1.289646
H	-2.652808	-3.884756	-2.321867
H	-3.883429	-2.648846	-2.554915
H	-2.183652	-2.206364	-2.544009
H	-5.098706	-3.354714	-0.451972
H	-3.906141	-4.624386	-0.177741
H	-4.228301	-3.430473	1.079692
H	-2.664825	-0.141256	-1.780639
H	2.096853	-3.032792	-0.435389
H	2.298682	-3.010159	1.308382
H	3.130242	3.590810	1.326180
H	3.906656	3.391908	-0.235439
H	2.182369	3.725692	-0.148288

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	1.725018
F2	C20	1.331183
F3	C20	1.337687
F4	C20	1.337056
F5	C22	1.333390
F6	C23	1.334458
F7	C24	1.335959
F8	C25	1.335034
O9	C17	1.334971
O9	C19	1.427585
O10	C17	1.208877
C11	C14	1.507831
C11	C15	1.510927
C11	C13	1.515635
C11	C12	1.488669
C12	H28	1.085982
C12	C16	1.475044
C12	C13	1.529584
C13	C17	1.472200
C13	H29	1.083083
C14	H32	1.086099
C14	H30	1.090759
C14	H31	1.091254
C15	H34	1.090975
C15	H35	1.090317
C15	H33	1.091105
C16	H36	1.083271
C16	C18	1.325859
C18	C20	1.494000
C19	H38	1.088453
C19	C21	1.502303
C19	H37	1.089165
C21	C23	1.383614
C21	C22	1.385176
C22	C25	1.380274
C23	C24	1.381419
C24	C26	1.384706
C25	C26	1.385025
C26	C27	1.496192
C27	H39	1.087394
C27	H41	1.090765
C27	H40	1.087447

Solvation input


CPCM Dielectric	-0.02497165Eh
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	-1965.97680442	Eh
Nuclear Repulsion	3060.89716940	Eh
Electronic Energy	-5026.87397382	Eh
One Electron Energy	-8803.55328617	Eh
Two Electron Energy	3776.67931234	Eh
Potential Energy	-3925.81264161	Eh
Kinetic Energy	1959.83583718	Eh
Virial Ratio	2.00313341
Dispersion correction	-0.024542550	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.59872	17.69301	-0.90571
y	-28.07776	26.64123	-1.43653
z	-4.67337	5.27179	0.59843
μ [Debye]			4.57669

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1965.97680442	Eh
Final Single Point Energy	-1966.00134698
CPCM Dielectric	-0.02497165	Eh
Nuclear Repulsion	3060.8971694	Eh
Dispersion correction	-0.024542550	Eh

Report data

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