Cypermethrin_zeta_CONF28_gas

Title:	Cypermethrin_zeta_CONF28_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421223
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_CONF28_gas
Cl	-2.666711	5.048993	0.711953
Cl	-4.245311	4.670223	-1.674532
O	1.448518	0.288921	-1.283366
O	1.508081	1.661051	0.487146
O	1.632356	-4.331619	0.784143
N	3.753105	-0.494589	-3.529658
C	-1.541574	0.918453	0.587593
C	-1.390064	2.285514	-0.014019
C	-0.580499	1.134863	-0.566612
C	-1.020606	0.707477	1.987981
C	-2.766623	0.093066	0.275029
C	-2.435606	2.881294	-0.859825
C	0.879814	1.094296	-0.361284
C	-3.029330	4.046268	-0.633740
C	2.831378	0.027804	-1.140259
C	3.101122	-1.141633	-0.217434
C	3.329804	-0.264103	-2.487102
C	2.185185	-2.177959	-0.114717
C	4.301622	-1.194594	0.476988
C	2.480702	-3.269218	0.691927
C	4.590792	-2.297088	1.264644
C	3.682316	-3.336630	1.381056
C	0.310137	-4.111550	1.045363
C	-0.105018	-3.209911	2.017749
C	-0.617270	-4.867311	0.343022
C	-1.458922	-3.077220	2.285981
C	-1.967811	-4.724124	0.622185
C	-2.395842	-3.827760	1.590441
H	-0.827641	2.985272	0.594487
H	-0.906507	0.722623	-1.515183
H	-0.664495	-0.315659	2.114847
H	-1.829773	0.870289	2.701793
H	-0.209109	1.381624	2.248497
H	-3.593577	0.378044	0.927420
H	-2.558408	-0.965666	0.437100
H	-3.106982	0.206450	-0.753529
H	-2.757801	2.336645	-1.738847
H	3.358420	0.913332	-0.769227
H	1.252985	-2.151855	-0.665005
H	5.011826	-0.380792	0.401928
H	5.526801	-2.342671	1.804497
H	3.897564	-4.198820	1.998023
H	0.620997	-2.628559	2.572383
H	-0.276288	-5.565381	-0.410025
H	-1.781557	-2.384887	3.052677
H	-2.688890	-5.316014	0.074146
H	-3.449743	-3.720167	1.808322

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	1.716927
Cl2	C14	1.717899
O3	C13	1.349922
O3	C15	1.414554
O4	C13	1.198234
O5	C20	1.362678
O5	C23	1.365624
N6	C17	1.148578
C7	C9	1.517461
C7	C8	1.501249
C7	C10	1.508975
C7	C11	1.509869
C8	C9	1.511540
C8	H29	1.084555
C8	C12	1.470884
C9	C13	1.475235
C9	H30	1.084440
C10	H32	1.091232
C10	H31	1.090742
C10	H33	1.086678
C11	H34	1.091183
C11	H36	1.089326
C11	H35	1.091116
C12	H37	1.083112
C12	C14	1.326947
C15	C17	1.465477
C15	H38	1.095262
C15	C16	1.513919
C16	C19	1.387886
C16	C18	1.386890
C18	H39	1.082818
C18	C20	1.388831
C19	H40	1.082727
C19	C21	1.385465
C20	C22	1.386838
C21	C22	1.385470
C21	H41	1.081495
C22	H42	1.081828
C23	C24	1.389547
C23	C25	1.387278
C24	H43	1.082907
C24	C26	1.386583
C25	C27	1.386505
C25	H44	1.081966
C26	H45	1.082239
C26	C28	1.387410
C27	C28	1.387155
C27	H46	1.081959
C28	H47	1.081552

Total SCF energy

	Value	Units
Total Energy	-2050.65988811	Eh
Nuclear Repulsion	2789.97379777	Eh
Electronic Energy	-4840.63368588	Eh
One Electron Energy	-8354.74723574	Eh
Two Electron Energy	3514.11354985	Eh
Potential Energy	-4095.19436568	Eh
Kinetic Energy	2044.53447757	Eh
Virial Ratio	2.00299599
Dispersion correction	-0.026445700	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.54519	-6.32555	-0.78035
y	-31.54557	30.82811	-0.71746
z	14.16245	-12.87494	1.28751
μ [Debye]			4.23908

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65988811	Eh
Final Single Point Energy	-2050.68633381
Nuclear Repulsion	2789.97379777	Eh
Dispersion correction	-0.026445700	Eh

Report data

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