Cypermethrin_zeta_CONF166_gas

Title:	Cypermethrin_zeta_CONF166_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421258
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_CONF166_gas
Cl	-2.008488	0.043861	-0.052610
Cl	-4.186640	1.367573	1.303764
O	2.071157	2.020651	-0.507549
O	2.447577	2.336706	1.672935
O	-0.229649	-2.431246	-0.719569
N	3.898966	0.901132	-3.026237
C	-0.050268	4.198912	-0.352043
C	-0.684560	2.862342	-0.134799
C	0.503848	3.288634	0.723003
C	0.680177	4.444881	-1.651729
C	-0.732986	5.443620	0.167012
C	-2.000244	2.676134	0.494099
C	1.767207	2.524500	0.704564
C	-2.641559	1.515656	0.565152
C	3.103486	1.045328	-0.541743
C	2.593566	-0.289216	-0.054200
C	3.536294	0.974554	-1.938999
C	1.447608	-0.820940	-0.624635
C	3.237469	-0.952142	0.978911
C	0.929682	-2.015940	-0.147314
C	2.724597	-2.156801	1.432137
C	1.571418	-2.694612	0.883236
C	-0.662115	-3.716779	-0.521877
C	-1.813833	-3.922894	0.219154
C	0.018415	-4.782206	-1.094400
C	-2.292930	-5.214884	0.382733
C	-0.465825	-6.068489	-0.917222
C	-1.620100	-6.289201	-0.178855
H	-0.438446	2.122508	-0.887381
H	0.263645	3.591771	1.735294
H	1.522146	5.122535	-1.502918
H	-0.000280	4.917759	-2.361669
H	1.056859	3.538802	-2.116863
H	-1.512756	5.772186	-0.522014
H	-0.010048	6.254949	0.260687
H	-1.186805	5.307324	1.148341
H	-2.493115	3.532452	0.936765
H	3.960154	1.361537	0.061997
H	0.938570	-0.314421	-1.435231
H	4.119290	-0.525508	1.437499
H	3.216238	-2.679915	2.240923
H	1.175298	-3.625132	1.266893
H	-2.331848	-3.077517	0.653104
H	0.912883	-4.604235	-1.677504
H	-3.195712	-5.379348	0.955329
H	0.059740	-6.901784	-1.364313
H	-1.996067	-7.294682	-0.047423

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	1.717146
Cl2	C14	1.718939
O3	C13	1.347393
O3	C15	1.420608
O4	C13	1.198296
O5	C23	1.370658
O5	C20	1.357941
N6	C17	1.148481
C7	C11	1.511562
C7	C8	1.495306
C7	C9	1.513729
C7	C10	1.511038
C8	H29	1.083654
C8	C12	1.470106
C8	C9	1.526389
C9	C13	1.476590
C9	H30	1.083662
C10	H31	1.090996
C10	H33	1.085918
C10	H32	1.091169
C11	H35	1.090720
C11	H36	1.089741
C11	H34	1.091217
C12	H37	1.082661
C12	C14	1.327796
C15	C17	1.464464
C15	H38	1.094701
C15	C16	1.509544
C16	C18	1.386126
C16	C19	1.386146
C18	H39	1.082934
C18	C20	1.387122
C19	H40	1.081632
C19	C21	1.385516
C20	C22	1.390847
C21	C22	1.385769
C21	H41	1.081431
C22	H42	1.081652
C23	C25	1.387818
C23	C24	1.384942
C24	C26	1.387635
C24	H43	1.082273
C25	C27	1.385787
C25	H44	1.082477
C26	H45	1.081633
C26	C28	1.386448
C27	H46	1.081892
C27	C28	1.387894
C28	H47	1.081489

Total SCF energy

	Value	Units
Total Energy	-2050.65739315	Eh
Nuclear Repulsion	2869.18737445	Eh
Electronic Energy	-4919.84476760	Eh
One Electron Energy	-8513.80748624	Eh
Two Electron Energy	3593.96271864	Eh
Potential Energy	-4095.20453756	Eh
Kinetic Energy	2044.54714440	Eh
Virial Ratio	2.00298856
Dispersion correction	-0.026713382	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.56721	-12.25763	-0.69042
y	5.50599	-5.55628	-0.05030
z	-2.41515	3.25924	0.84409
μ [Debye]			2.77476

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65739315	Eh
Final Single Point Energy	-2050.68410653
Nuclear Repulsion	2869.18737445	Eh
Dispersion correction	-0.026713382	Eh

Report data

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