Cypermethrin_zeta_CONF355_gas

Title:	Cypermethrin_zeta_CONF355_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457993
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_zeta_CONF355_gas
Cl	-1.753042	3.400535	-2.654652
Cl	-3.808373	5.181894	-1.688149
O	0.579748	0.435208	-0.902033
O	1.957679	2.184422	-0.658929
O	1.566743	-3.762961	2.214902
N	0.715751	-2.057331	-3.093761
C	-0.215253	3.097020	1.392451
C	-0.402179	3.837526	0.110307
C	-0.313002	2.332386	0.079772
C	1.099830	3.216430	2.122810
C	-1.398376	2.930801	2.315903
C	-1.682438	4.504905	-0.213478
C	0.870974	1.691795	-0.521486
C	-2.325861	4.376933	-1.366063
C	1.669124	-0.368037	-1.343964
C	2.301118	-1.082058	-0.174908
C	1.117561	-1.307002	-2.322727
C	1.612402	-2.119575	0.445056
C	3.530236	-0.661149	0.306517
C	2.174295	-2.751640	1.543956
C	4.077790	-1.296647	1.413356
C	3.412064	-2.338792	2.030445
C	0.532576	-4.439645	1.620972
C	-0.722915	-4.368864	2.201396
C	0.749968	-5.208361	0.485894
C	-1.772646	-5.082496	1.640044
C	-0.308184	-5.907979	-0.071313
C	-1.570728	-5.848404	0.502386
H	0.483356	4.346751	-0.263032
H	-1.240429	1.791573	-0.067253
H	1.936935	3.423097	1.461458
H	1.323071	2.300159	2.672295
H	1.040032	4.029800	2.848205
H	-2.341482	2.833169	1.777261
H	-1.484795	3.787163	2.987301
H	-1.275900	2.039697	2.932825
H	-2.119241	5.162465	0.529282
H	2.417412	0.245390	-1.854708
H	0.649021	-2.434728	0.062779
H	4.052030	0.158410	-0.169034
H	5.038284	-0.978503	1.796149
H	3.839748	-2.841406	2.887988
H	-0.871125	-3.764580	3.086646
H	1.735730	-5.256311	0.041052
H	-2.753791	-5.031891	2.093122
H	-0.142610	-6.503289	-0.959080
H	-2.392405	-6.398245	0.063891

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	1.715207
Cl2	C14	1.717423
O3	C13	1.344857
O3	C15	1.423814
O4	C13	1.201041
O5	C20	1.357224
O5	C23	1.371188
N6	C17	1.148450
C7	C9	1.522283
C7	C8	1.492375
C7	C11	1.510024
C7	C10	1.509015
C8	C9	1.508089
C8	C12	1.479626
C8	H29	1.087596
C9	H30	1.083612
C9	C13	1.474336
C10	H32	1.091477
C10	H33	1.091487
C10	H31	1.086666
C11	H35	1.091604
C11	H34	1.090466
C11	H36	1.090715
C12	C14	1.326206
C12	H37	1.083916
C15	C16	1.508620
C15	H38	1.094115
C15	C17	1.464191
C16	C19	1.385520
C16	C18	1.391088
C18	H39	1.083310
C18	C20	1.386655
C19	H40	1.081709
C19	C21	1.388800
C20	C22	1.392547
C21	C22	1.382048
C21	H41	1.081802
C22	H42	1.082088
C23	C24	1.384976
C23	C25	1.388015
C24	H43	1.082032
C24	C26	1.387920
C25	H44	1.082548
C25	C27	1.385507
C26	H45	1.081890
C26	C28	1.386237
C27	H46	1.081637
C27	C28	1.388055
C28	H47	1.081553

Total SCF energy

	Value	Units
Total Energy	-2050.66009936	Eh
Nuclear Repulsion	2762.68545458	Eh
Electronic Energy	-4813.34555393	Eh
One Electron Energy	-8300.99239629	Eh
Two Electron Energy	3487.64684236	Eh
Potential Energy	-4095.20112795	Eh
Kinetic Energy	2044.54102860	Eh
Virial Ratio	2.00299288
Dispersion correction	-0.024537466	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.62690	-13.55681	0.07008
y	-16.35800	16.77149	0.41350
z	27.05841	-25.41122	1.64719
μ [Debye]			4.32041

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66009936	Eh
Final Single Point Energy	-2050.68463682
Nuclear Repulsion	2762.68545458	Eh
Dispersion correction	-0.024537466	Eh

Report data

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