Cypermethrin_theta_CONF74_gas

Title:	Cypermethrin_theta_CONF74_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457626
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H19Cl2NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cypermethrin_theta_CONF74_gas
Cl	1.605121	-0.399516	-1.392634
Cl	4.406683	-0.687454	-0.753802
O	-1.593347	-1.083614	0.311045
O	-1.738825	-3.077685	-0.685406
O	-1.148728	3.895673	0.715874
N	-2.297080	-0.510367	-2.965864
C	0.727107	-3.871113	1.083954
C	1.255898	-3.195768	-0.136871
C	0.165631	-2.525751	0.677137
C	-0.080999	-5.135609	0.925765
C	1.569579	-3.851288	2.338527
C	2.598169	-2.574958	-0.184363
C	-1.143695	-2.320054	0.028183
C	2.832672	-1.377425	-0.705827
C	-2.731650	-0.610978	-0.385791
C	-2.993163	0.790713	0.107553
C	-2.478424	-0.586372	-1.834203
C	-1.926412	1.679950	0.165942
C	-4.264422	1.184147	0.483572
C	-2.137807	2.971281	0.620972
C	-4.467089	2.487916	0.921852
C	-3.415303	3.379913	0.998210
C	0.150664	3.478130	0.564352
C	0.786109	2.804446	1.597567
C	0.813143	3.748854	-0.621369
C	2.100365	2.395781	1.433568
C	2.130984	3.340733	-0.771057
C	2.775033	2.659437	0.250174
H	0.912172	-3.612438	-1.080700
H	0.489456	-1.687832	1.283529
H	-0.794751	-5.241918	1.744071
H	0.584995	-5.999514	0.956000
H	-0.636378	-5.171962	-0.007203
H	2.283539	-4.677105	2.335322
H	0.940592	-3.963452	3.222395
H	2.133593	-2.924799	2.451078
H	3.444164	-3.128243	0.206479
H	-3.599636	-1.253628	-0.206379
H	-0.938332	1.358518	-0.136454
H	-5.092711	0.488698	0.438814
H	-5.457348	2.807448	1.217121
H	-3.569403	4.392170	1.347818
H	0.253235	2.600445	2.517527
H	0.298718	4.271267	-1.417233
H	2.599183	1.867505	2.235354
H	2.650948	3.546672	-1.696995
H	3.796095	2.327950	0.122085

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	C14	1.713152
Cl2	C14	1.719265
O3	C13	1.345727
O3	C15	1.415874
O4	C13	1.198914
O5	C20	1.357124
O5	C23	1.373215
N6	C17	1.148616
C7	C11	1.511326
C7	C8	1.492020
C7	C9	1.513524
C7	C10	1.508976
C8	C12	1.479646
C8	H29	1.087462
C8	C9	1.516646
C9	C13	1.475733
C9	H30	1.083828
C10	H33	1.086369
C10	H31	1.091040
C10	H32	1.091235
C11	H36	1.090487
C11	H34	1.091661
C11	H35	1.090609
C12	C14	1.327027
C12	H37	1.083785
C15	C17	1.470587
C15	H38	1.094800
C15	C16	1.508812
C16	C18	1.390003
C16	C19	1.382852
C18	C20	1.385379
C18	H39	1.082157
C19	H40	1.082458
C19	C21	1.390315
C20	C22	1.393300
C21	H41	1.081618
C21	C22	1.381211
C22	H42	1.081960
C23	C25	1.384956
C23	C24	1.387506
C24	H43	1.082542
C24	C26	1.386063
C25	C27	1.387687
C25	H44	1.082103
C26	H45	1.082015
C26	C28	1.387484
C27	H46	1.081728
C27	C28	1.386317
C28	H47	1.081137

Total SCF energy

	Value	Units
Total Energy	-2050.65610528	Eh
Nuclear Repulsion	2940.12018976	Eh
Electronic Energy	-4990.77629503	Eh
One Electron Energy	-8655.99272403	Eh
Two Electron Energy	3665.21642899	Eh
Potential Energy	-4095.20529494	Eh
Kinetic Energy	2044.54918967	Eh
Virial Ratio	2.00298693
Dispersion correction	-0.028461934	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.47709	8.95331	0.47623
y	-11.48070	11.14566	-0.33504
z	17.65157	-15.76848	1.88309
μ [Debye]			5.01004

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65610528	Eh
Final Single Point Energy	-2050.68456721
Nuclear Repulsion	2940.12018976	Eh
Dispersion correction	-0.028461934	Eh

Report data

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