Tefluthrin_cis_CONF67_gas

Title:	Tefluthrin_cis_CONF67_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/415242
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_CONF67_gas
Cl	-4.716994	1.872860	0.473451
F	-3.593275	3.478675	-1.766956
F	-5.054965	2.122221	-2.564081
F	-2.964533	1.819586	-2.986967
F	1.773137	1.011947	0.150092
F	4.312536	-2.931210	0.376529
F	6.240918	-1.614460	1.657110
F	3.692148	2.324411	1.459460
O	0.717836	-1.691175	0.274173
O	-0.564981	-1.455064	-1.541437
C	-2.920877	-2.058479	0.386001
C	-2.763762	-0.565963	0.445522
C	-1.552595	-1.471633	0.645531
C	-3.260517	-2.743776	-0.914811
C	-3.583051	-2.705534	1.579710
C	-2.909638	0.281097	-0.741666
C	-0.455813	-1.531677	-0.345655
C	-3.703888	1.341867	-0.817791
C	1.894871	-1.698372	-0.531387
C	-3.827530	2.195516	-2.043412
C	2.982384	-0.996770	0.222518
C	2.865270	0.351306	0.525610
C	4.140512	-1.635117	0.631854
C	5.142154	-0.951316	1.297785
C	3.862566	1.029366	1.198603
C	5.031094	0.396546	1.597899
C	6.114660	1.122483	2.334594
H	-3.107174	-0.105967	1.364901
H	-1.207861	-1.529734	1.670965
H	-4.343030	-2.741016	-1.049908
H	-2.814641	-2.284423	-1.790857
H	-2.934087	-3.784502	-0.887500
H	-3.274096	-3.747599	1.675866
H	-3.336663	-2.198096	2.512948
H	-4.668291	-2.687091	1.469668
H	-2.329581	0.033454	-1.619962
H	1.711237	-1.201596	-1.484784
H	2.170293	-2.730137	-0.748563
H	7.099630	0.769193	2.037773
H	6.073057	2.192642	2.150753
H	6.020611	0.968073	3.410271

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	1.725005
F2	C20	1.333342
F3	C20	1.335315
F4	C20	1.332810
F5	C22	1.330494
F6	C23	1.332156
F7	C24	1.332725
F8	C25	1.332002
O9	C17	1.336816
O9	C19	1.426320
O10	C17	1.203196
C11	C12	1.501943
C11	C13	1.511271
C11	C14	1.509006
C11	C15	1.510661
C12	H28	1.083875
C12	C16	1.465676
C12	C13	1.525506
C13	H29	1.083389
C13	C17	1.479522
C14	H32	1.091061
C14	H30	1.090914
C14	H31	1.085019
C15	H34	1.090474
C15	H35	1.090961
C15	H33	1.091146
C16	H36	1.081294
C16	C18	1.327351
C18	C20	1.498716
C19	C21	1.497766
C19	H37	1.090630
C19	H38	1.089753
C21	C23	1.384306
C21	C22	1.386683
C22	C25	1.381045
C23	C24	1.383595
C24	C26	1.385328
C25	C26	1.387572
C26	C27	1.497938
C27	H39	1.087696
C27	H40	1.086632
C27	H41	1.090765

Total SCF energy

	Value	Units
Total Energy	-1965.97783972	Eh
Nuclear Repulsion	2729.92528935	Eh
Electronic Energy	-4695.90312908	Eh
One Electron Energy	-8139.84768597	Eh
Two Electron Energy	3443.94455690	Eh
Potential Energy	-3925.82114907	Eh
Kinetic Energy	1959.84330935	Eh
Virial Ratio	2.00313011
Dispersion correction	-0.018796220	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.36724	3.20859	0.84135
y	-26.17257	25.18930	-0.98327
z	10.90847	-9.74981	1.15867
μ [Debye]			4.41513

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1965.97783972	Eh
Final Single Point Energy	-1965.99663594
Nuclear Repulsion	2729.92528935	Eh
Dispersion correction	-0.018796220	Eh

Report data

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