Cypermethrin_zeta_CONF136_gas

Title:	Cypermethrin_zeta_CONF136_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421275
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H19Cl2NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cypermethrin_zeta_CONF136_gas
Cl	-4.112927	3.858744	0.468833
Cl	-3.042413	6.463348	-0.153847
O	1.441349	1.074815	0.324296
O	-0.626488	0.222912	0.243371
O	1.266550	-4.604893	-0.638417
N	3.853883	0.769745	2.575139
C	-0.907763	2.163578	-2.204360
C	-1.550114	2.766750	-0.991591
C	-0.121945	2.258735	-0.911051
C	-1.432002	0.835178	-2.693049
C	-0.437954	3.058082	-3.327426
C	-1.798240	4.207536	-0.861807
C	0.155768	1.076912	-0.071344
C	-2.846129	4.758989	-0.261682
C	1.865739	-0.047118	1.090034
C	2.281917	-1.190783	0.197999
C	2.983044	0.426227	1.909951
C	1.566731	-2.377567	0.232658
C	3.353060	-1.035248	-0.674231
C	1.942106	-3.426891	-0.599165
C	3.703487	-2.080368	-1.511205
C	3.008603	-3.279152	-1.473811
C	0.716229	-5.112152	0.506486
C	1.454814	-5.231894	1.676874
C	-0.593334	-5.561452	0.447464
C	0.866974	-5.806638	2.792340
C	-1.166095	-6.143387	1.568378
C	-0.442146	-6.264463	2.744685
H	-2.273058	2.125230	-0.501034
H	0.662318	3.007043	-0.903002
H	-0.646271	0.272337	-3.199705
H	-2.234632	1.004819	-3.412425
H	-1.827996	0.212564	-1.895362
H	0.033708	3.976474	-2.980010
H	-1.275514	3.337308	-3.968526
H	0.293315	2.534410	-3.944312
H	-1.069236	4.892379	-1.276641
H	1.070600	-0.372847	1.767724
H	0.715393	-2.479507	0.894007
H	3.913710	-0.109439	-0.696253
H	4.537207	-1.969513	-2.191308
H	3.285838	-4.102567	-2.118611
H	2.480484	-4.887515	1.715927
H	-1.152067	-5.459791	-0.473481
H	1.441793	-5.902003	3.703999
H	-2.187385	-6.497197	1.520534
H	-0.892712	-6.715415	3.618336

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	1.717228
Cl2	C14	1.719010
O3	C13	1.345085
O3	C15	1.423094
O4	C13	1.200119
O5	C23	1.367833
O5	C20	1.358531
N6	C17	1.148408
C7	C8	1.499080
C7	C11	1.510674
C7	C9	1.516316
C7	C10	1.509401
C8	H29	1.083901
C8	C12	1.467745
C8	C9	1.517970
C9	C13	1.476123
C9	H30	1.084019
C10	H31	1.091267
C10	H32	1.091098
C10	H33	1.086630
C11	H34	1.089315
C11	H35	1.091093
C11	H36	1.090658
C12	C14	1.327525
C12	H37	1.082841
C15	C16	1.508940
C15	C17	1.464476
C15	H38	1.094353
C16	C19	1.390080
C16	C18	1.386055
C18	C20	1.390653
C18	H39	1.082844
C19	C21	1.384052
C19	H40	1.082560
C20	C22	1.387173
C21	H41	1.081627
C21	C22	1.386126
C22	H42	1.081961
C23	C24	1.389120
C23	C25	1.385752
C24	H43	1.082645
C24	C26	1.385695
C25	C27	1.386777
C25	H44	1.081969
C26	H45	1.081958
C26	C28	1.387685
C27	H46	1.081898
C27	C28	1.386528
C28	H47	1.081496

Total SCF energy

	Value	Units
Total Energy	-2050.66179443	Eh
Nuclear Repulsion	2690.51426185	Eh
Electronic Energy	-4741.17605628	Eh
One Electron Energy	-8156.28945122	Eh
Two Electron Energy	3415.11339494	Eh
Potential Energy	-4095.20077169	Eh
Kinetic Energy	2044.53897726	Eh
Virial Ratio	2.00299472
Dispersion correction	-0.022984318	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.59895	-14.87067	-0.27171
y	-29.76147	29.12038	-0.64110
z	-13.96020	12.65442	-1.30578
μ [Debye]			3.76144

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66179443	Eh
Final Single Point Energy	-2050.68477874
Nuclear Repulsion	2690.51426185	Eh
Dispersion correction	-0.022984318	Eh

Report data

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