Cypermethrin_zeta_CONF42_gas

Title:	Cypermethrin_zeta_CONF42_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421178
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_CONF42_gas
Cl	-3.814009	3.152498	1.359378
Cl	-3.532357	5.711478	0.061285
O	1.883931	1.234311	-0.073613
O	0.065561	0.118135	0.600503
O	2.000242	-4.440859	0.205532
N	4.877081	1.743677	1.216697
C	-1.214065	1.466011	-1.922236
C	-1.618964	2.192273	-0.675407
C	-0.148782	1.929035	-0.947833
C	-1.571544	0.003229	-2.033308
C	-1.246167	2.179923	-3.253297
C	-2.109983	3.575469	-0.683139
C	0.564121	0.987449	-0.060981
C	-3.028325	4.069905	0.138623
C	2.698406	0.385856	0.733944
C	2.993404	-0.921904	0.040959
C	3.916673	1.154857	0.994449
C	2.356349	-2.073131	0.479382
C	3.856089	-0.963239	-1.047596
C	2.573193	-3.273050	-0.186913
C	4.078218	-2.168724	-1.691760
C	3.436207	-3.323168	-1.272769
C	0.741332	-4.443695	0.741051
C	0.515403	-5.276281	1.826866
C	-0.293984	-3.691835	0.199014
C	-0.757135	-5.358514	2.371543
C	-1.557906	-3.775824	0.760880
C	-1.797205	-4.606428	1.846147
H	-2.040916	1.557488	0.095228
H	0.446893	2.771898	-1.279625
H	-0.841846	-0.527124	-2.648076
H	-2.544565	-0.096531	-2.516691
H	-1.626830	-0.495367	-1.068896
H	-2.258942	2.187394	-3.658639
H	-0.603518	1.668214	-3.970772
H	-0.904533	3.212784	-3.197218
H	-1.690589	4.265489	-1.404672
H	2.211723	0.194411	1.695383
H	1.681774	-2.028962	1.324538
H	4.360681	-0.066576	-1.384328
H	4.754147	-2.211981	-2.535076
H	3.602228	-4.265503	-1.777896
H	1.333114	-5.856391	2.234200
H	-0.119400	-3.040854	-0.648044
H	-0.931455	-6.009895	3.217836
H	-2.361868	-3.184829	0.342226
H	-2.786710	-4.666964	2.278385

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	1.717317
Cl2	C14	1.718951
O3	C13	1.342758
O3	C15	1.426672
O4	C13	1.200762
O5	C20	1.358699
O5	C23	1.368080
N6	C17	1.148254
C7	C9	1.516140
C7	C11	1.510769
C7	C8	1.498660
C7	C10	1.509920
C8	C9	1.518205
C8	C12	1.467784
C8	H29	1.083916
C9	H30	1.084128
C9	C13	1.476930
C10	H31	1.091638
C10	H32	1.091046
C10	H33	1.087081
C11	H36	1.089339
C11	H35	1.090694
C11	H34	1.090904
C12	C14	1.327822
C12	H37	1.082880
C15	C16	1.509135
C15	C17	1.464035
C15	H38	1.094475
C16	C19	1.389563
C16	C18	1.386859
C18	H39	1.082262
C18	C20	1.389524
C19	H40	1.082592
C19	C21	1.384732
C20	C22	1.387944
C21	H41	1.081634
C21	C22	1.385811
C22	H42	1.081994
C23	C24	1.386808
C23	C25	1.389596
C24	H43	1.082174
C24	C26	1.386646
C25	C27	1.385730
C25	H44	1.082480
C26	H45	1.082080
C26	C28	1.386874
C27	H46	1.082082
C27	C28	1.387433
C28	H47	1.081487

Total SCF energy

	Value	Units
Total Energy	-2050.66133033	Eh
Nuclear Repulsion	2758.16050448	Eh
Electronic Energy	-4808.82183481	Eh
One Electron Energy	-8291.44294374	Eh
Two Electron Energy	3482.62110893	Eh
Potential Energy	-4095.19011875	Eh
Kinetic Energy	2044.52878842	Eh
Virial Ratio	2.00299949
Dispersion correction	-0.024594469	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.93359	-9.82745	-0.89386
y	-27.83352	27.12467	-0.70885
z	-16.61295	15.40257	-1.21038
μ [Debye]			4.22770

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66133033	Eh
Final Single Point Energy	-2050.6859248
Nuclear Repulsion	2758.16050448	Eh
Dispersion correction	-0.024594469	Eh

Report data

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