Tefluthrin_cis_CONF4_gas

Title:	Tefluthrin_cis_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/415250
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_gas
Cl	-1.421360	1.131996	1.293039
F	-1.648595	1.872512	-2.511645
F	-0.066472	2.314821	-1.119179
F	-2.001608	3.204220	-0.856780
F	1.297751	-0.961777	2.571284
F	2.998660	-1.018034	-1.807056
F	3.479684	1.594790	-1.651847
F	1.725791	1.668515	2.701488
O	0.452028	-2.803410	0.609347
O	-0.163712	-1.920153	-1.349007
C	-3.065067	-2.667014	-0.515140
C	-2.778750	-1.305449	0.022490
C	-1.812577	-2.455688	0.304653
C	-3.003897	-2.945808	-1.996892
C	-4.153188	-3.448924	0.185549
C	-2.360743	-0.183454	-0.839270
C	-0.453213	-2.363485	-0.270433
C	-1.791558	0.920875	-0.375924
C	1.818968	-2.541986	0.310985
C	-1.377462	2.083213	-1.225011
C	2.123083	-1.071035	0.375725
C	1.824585	-0.342496	1.516946
C	2.679258	-0.376952	-0.685985
C	2.929302	0.981529	-0.603622
C	2.056314	1.016225	1.586571
C	2.620196	1.714053	0.530697
C	2.844804	3.192396	0.609520
H	-3.341670	-0.999013	0.898972
H	-1.837174	-2.841814	1.316471
H	-2.853377	-4.012247	-2.169649
H	-3.953263	-2.671101	-2.460269
H	-2.206356	-2.419870	-2.513266
H	-5.130616	-3.207294	-0.234899
H	-3.995664	-4.522226	0.069889
H	-4.191050	-3.233626	1.254119
H	-2.535635	-0.254172	-1.904560
H	2.093713	-2.951124	-0.660566
H	2.376539	-3.082375	1.074921
H	3.160637	3.494040	1.605632
H	3.602531	3.519867	-0.096964
H	1.923262	3.728116	0.379085

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	1.722514
F2	C20	1.331666
F3	C20	1.335491
F4	C20	1.334844
F5	C22	1.331425
F6	C23	1.330340
F7	C24	1.333336
F8	C25	1.333330
O9	C17	1.336790
O9	C19	1.423337
O10	C17	1.201531
C11	C14	1.508992
C11	C15	1.512070
C11	C13	1.511771
C11	C12	1.491604
C12	C16	1.475206
C12	H28	1.085819
C12	C13	1.528449
C13	C17	1.478883
C13	H29	1.083270
C14	H32	1.085967
C14	H30	1.090777
C14	H31	1.091548
C15	H34	1.090948
C15	H35	1.090701
C15	H33	1.091113
C16	C18	1.325973
C16	H36	1.081865
C18	C20	1.497816
C19	C21	1.503454
C19	H37	1.089399
C19	H38	1.089268
C21	C22	1.386454
C21	C23	1.385031
C22	C25	1.380097
C23	C24	1.383754
C24	C26	1.385214
C25	C26	1.385567
C26	C27	1.497384
C27	H39	1.087648
C27	H41	1.090567
C27	H40	1.086511

Total SCF energy

	Value	Units
Total Energy	-1965.97431662	Eh
Nuclear Repulsion	3065.20754856	Eh
Electronic Energy	-5031.18186518	Eh
One Electron Energy	-8811.21782885	Eh
Two Electron Energy	3780.03596367	Eh
Potential Energy	-3925.82759280	Eh
Kinetic Energy	1959.85327618	Eh
Virial Ratio	2.00312321
Dispersion correction	-0.024733106	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.60168	18.95838	-0.64330
y	-27.77679	26.77240	-1.00439
z	-2.07573	2.52362	0.44789
μ [Debye]			3.23842

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1965.97431662	Eh
Final Single Point Energy	-1965.99904973
Nuclear Repulsion	3065.20754856	Eh
Dispersion correction	-0.024733106	Eh

Report data

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