Cyfluthrin_CONF116_gas

Title:	Cyfluthrin_CONF116_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454883
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H18Cl2FNO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cyfluthrin_CONF116_gas
Cl	-5.494658	2.586816	-1.087572
Cl	-5.359074	5.297297	-0.112669
F	4.817087	-2.533912	-1.492420
O	0.279940	1.239184	0.803463
O	-1.089567	0.159644	-0.600049
O	2.996833	-4.034580	-0.257919
N	1.593986	0.475072	3.747552
C	-1.115360	2.956574	-2.062895
C	-2.359170	2.786253	-1.245047
C	-1.001529	2.556588	-0.605005
C	-0.621283	4.342908	-2.402266
C	-0.850870	1.952220	-3.158287
C	-3.173185	3.918531	-0.786607
C	-0.643261	1.189199	-0.179656
C	-4.496674	3.923547	-0.680741
C	0.701345	-0.002001	1.337397
C	1.788657	-0.660972	0.519543
C	1.198066	0.289518	2.685431
C	1.851043	-2.045888	0.489177
C	2.747214	0.093848	-0.140122
C	2.883944	-2.688979	-0.177226
C	3.763649	-0.541633	-0.836451
C	3.831272	-1.919332	-0.842961
C	2.699044	-4.797796	0.840250
C	1.999014	-5.974156	0.623864
C	3.113889	-4.442602	2.117283
C	1.710448	-6.801511	1.698658
C	2.809090	-5.274542	3.183109
C	2.106517	-6.453594	2.981190
H	-2.908406	1.874619	-1.450945
H	-0.640924	3.335111	0.057664
H	0.437096	4.311163	-2.664305
H	-1.164570	4.743272	-3.259363
H	-0.727576	5.052468	-1.582417
H	0.221360	1.835401	-3.325300
H	-1.265331	0.970341	-2.945342
H	-1.293583	2.306275	-4.090314
H	-2.665339	4.828915	-0.493488
H	-0.147045	-0.688508	1.432431
H	1.096423	-2.637558	0.993848
H	2.714279	1.174415	-0.115089
H	4.519018	0.029179	-1.359423
H	1.690051	-6.236031	-0.379439
H	3.671014	-3.529351	2.283757
H	1.165053	-7.720547	1.529575
H	3.130053	-4.997067	4.178362
H	1.873749	-7.098229	3.817685

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	C15	1.717071
Cl2	C15	1.718612
F3	C23	1.330916
O4	C16	1.415347
O4	C14	1.349563
O5	C14	1.198292
O6	C24	1.370092
O6	C21	1.352737
N7	C18	1.148601
C8	C9	1.498315
C8	C11	1.510366
C8	C10	1.516044
C8	C12	1.509492
C9	C13	1.467938
C9	C10	1.518417
C9	H30	1.084034
C10	C14	1.476154
C10	H31	1.084096
C11	H34	1.089461
C11	H32	1.090797
C11	H33	1.090902
C12	H36	1.086835
C12	H35	1.091429
C12	H37	1.090882
C13	H38	1.082878
C13	C15	1.327726
C16	H39	1.095486
C16	C17	1.511746
C16	C18	1.465916
C17	C20	1.386991
C17	C19	1.386653
C19	H40	1.083613
C19	C21	1.387279
C20	H41	1.081359
C20	C22	1.386308
C21	C23	1.390320
C22	C23	1.379373
C22	H42	1.081623
C24	C25	1.385889
C24	C26	1.388911
C25	C27	1.386711
C25	H43	1.081967
C26	H44	1.082649
C26	C28	1.386006
C27	C29	1.386653
C27	H45	1.081976
C28	H46	1.081914
C28	C29	1.387279
C29	H47	1.081415

Total SCF energy

	Value	Units
Total Energy	-2149.91278743	Eh
Nuclear Repulsion	2836.61000738	Eh
Electronic Energy	-4986.52279481	Eh
One Electron Energy	-8586.26163370	Eh
Two Electron Energy	3599.73883888	Eh
Potential Energy	-4293.43462880	Eh
Kinetic Energy	2143.52184137	Eh
Virial Ratio	2.00298152
Dispersion correction	-0.023165267	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.21034	-19.12523	0.08511
y	-10.01564	10.32868	0.31305
z	-4.32081	3.42697	-0.89384
μ [Debye]			2.41696

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91278743	Eh
Final Single Point Energy	-2149.9359527
Nuclear Repulsion	2836.61000738	Eh
Dispersion correction	-0.023165267	Eh

Report data

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