Cypermethrin_zeta_CONF74_gas

Title:	Cypermethrin_zeta_CONF74_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458026
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_CONF74_gas
Cl	-1.603921	0.408194	-1.404753
Cl	-4.403963	0.691298	-0.757813
O	1.589162	1.084778	0.293519
O	1.744807	3.082064	-0.695275
O	1.146322	-3.892011	0.721989
N	2.302306	0.507301	-2.980928
C	-0.721613	3.879824	1.071780
C	-1.254313	3.202196	-0.146146
C	-0.161910	2.533543	0.666162
C	0.085821	5.144111	0.908184
C	-1.559714	3.862966	2.329302
C	-2.596053	2.579863	-0.189018
C	1.145626	2.324344	0.014781
C	-2.830391	1.382300	-0.710671
C	2.728818	0.610641	-0.399646
C	2.989916	-0.789449	0.098514
C	2.478047	0.582884	-1.848327
C	1.923277	-1.678677	0.160466
C	4.261003	-1.180688	0.477380
C	2.134853	-2.967486	0.622581
C	4.463727	-2.481930	0.922975
C	3.412078	-3.373650	1.003377
C	-0.153293	-3.477251	0.564695
C	-0.811400	-3.752960	-0.622350
C	-0.793603	-2.802379	1.594053
C	-2.129827	-3.348685	-0.777288
C	-2.108403	-2.397529	1.424775
C	-2.778597	-2.665819	0.239880
H	-0.913179	3.617103	-1.091736
H	-0.485235	1.697044	1.274731
H	0.802060	5.252734	1.724015
H	-0.580385	6.007888	0.938250
H	0.638448	5.178294	-0.026514
H	-0.927433	3.975989	3.210698
H	-2.124019	2.937097	2.445327
H	-2.272917	4.689441	2.327317
H	-3.441473	3.131533	0.205280
H	3.596299	1.254013	-0.220437
H	0.935148	-1.359103	-0.143791
H	5.089072	-0.485171	0.429657
H	5.453744	-2.799451	1.221171
H	3.565919	-4.383712	1.359293
H	-0.293181	-4.276331	-1.415096
H	-0.264480	-2.595347	2.515463
H	-2.646243	-3.558415	-1.704348
H	-2.611416	-1.869215	2.223844
H	-3.800198	-2.337574	0.107869

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	1.713144
Cl2	C14	1.719254
O3	C13	1.345713
O3	C15	1.415662
O4	C13	1.198890
O5	C20	1.357137
O5	C23	1.373232
N6	C17	1.148644
C7	C11	1.511310
C7	C8	1.492077
C7	C10	1.509018
C7	C9	1.513362
C8	H29	1.087502
C8	C12	1.479663
C8	C9	1.516669
C9	C13	1.475707
C9	H30	1.083802
C10	H33	1.086382
C10	H31	1.091044
C10	H32	1.091258
C11	H34	1.090602
C11	H36	1.091661
C11	H35	1.090475
C12	C14	1.327100
C12	H37	1.083765
C15	C17	1.470487
C15	H38	1.094791
C15	C16	1.508836
C16	C18	1.390066
C16	C19	1.382848
C18	C20	1.385404
C18	H39	1.082173
C19	H40	1.082460
C19	C21	1.390282
C20	C22	1.393298
C21	H41	1.081607
C21	C22	1.381157
C22	H42	1.081928
C23	C24	1.384990
C23	C25	1.387453
C24	C26	1.387694
C24	H43	1.082088
C25	H44	1.082511
C25	C27	1.386094
C26	H45	1.081717
C26	C28	1.386304
C27	H46	1.081965
C27	C28	1.387485
C28	H47	1.081129

Total SCF energy

	Value	Units
Total Energy	-2050.65616643	Eh
Nuclear Repulsion	2939.17695142	Eh
Electronic Energy	-4989.83311785	Eh
One Electron Energy	-8654.10299802	Eh
Two Electron Energy	3664.26988017	Eh
Potential Energy	-4095.20516685	Eh
Kinetic Energy	2044.54900041	Eh
Virial Ratio	2.00298705
Dispersion correction	-0.028424260	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.48547	-8.96759	-0.48212
y	11.48756	-11.15293	0.33463
z	17.64391	-15.75957	1.88435
μ [Debye]			5.01654

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65616643	Eh
Final Single Point Energy	-2050.68459069
Nuclear Repulsion	2939.17695142	Eh
Dispersion correction	-0.028424260	Eh

Report data

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