Cypermethrin_zeta_CONF263_gas

Title:	Cypermethrin_zeta_CONF263_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457952
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_CONF263_gas
Cl	-1.923194	3.747724	1.637269
Cl	-3.295715	5.928878	0.334529
O	1.281870	1.157619	0.260217
O	-0.638627	0.018959	0.114905
O	1.609939	-4.670666	-0.446946
N	4.053064	0.937570	2.048746
C	-1.035157	2.052631	-2.286119
C	-1.921879	2.380664	-1.130445
C	-0.447612	2.185646	-0.888692
C	-1.159508	0.698836	-2.940802
C	-0.654834	3.152794	-3.247745
C	-2.522808	3.723718	-0.970870
C	0.003870	1.001873	-0.131866
C	-2.573035	4.379191	0.181028
C	1.871104	0.047075	0.920475
C	2.193075	-1.075978	-0.037417
C	3.089702	0.564272	1.547142
C	1.725667	-2.351675	0.235483
C	2.943177	-0.821547	-1.176778
C	2.007174	-3.388499	-0.645956
C	3.221140	-1.864562	-2.045764
C	2.755160	-3.143103	-1.791164
C	0.608657	-4.956928	0.441601
C	0.883074	-5.862970	1.453665
C	-0.657776	-4.401970	0.308465
C	-0.122826	-6.222518	2.338535
C	-1.650128	-4.759673	1.207338
C	-1.388953	-5.669456	2.222667
H	-2.541917	1.561494	-0.774169
H	0.146862	3.077319	-0.725412
H	-1.886176	0.750457	-3.753331
H	-1.487089	-0.076973	-2.252993
H	-0.206263	0.385712	-3.370358
H	0.298542	2.927793	-3.727367
H	-0.556253	4.122221	-2.758647
H	-1.404057	3.252287	-4.035759
H	-2.975149	4.195764	-1.835267
H	1.214237	-0.321770	1.715336
H	1.136085	-2.526875	1.125955
H	3.312857	0.174444	-1.383256
H	3.807984	-1.681520	-2.935907
H	2.969032	-3.957233	-2.470932
H	1.875947	-6.284916	1.538247
H	-0.865438	-3.692525	-0.482716
H	0.089950	-6.933872	3.125543
H	-2.635683	-4.324333	1.109441
H	-2.169567	-5.946637	2.917993

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	1.715133
Cl2	C14	1.716787
O3	C15	1.420016
O3	C13	1.345834
O4	C13	1.199924
O5	C20	1.356965
O5	C23	1.368951
N6	C17	1.148488
C7	C8	1.493139
C7	C11	1.509877
C7	C9	1.521744
C7	C10	1.508918
C8	H29	1.087391
C8	C12	1.479991
C8	C9	1.506632
C9	H30	1.084039
C9	C13	1.475785
C10	H33	1.091440
C10	H31	1.091290
C10	H32	1.087322
C11	H35	1.090286
C11	H36	1.091879
C11	H34	1.090683
C12	C14	1.326287
C12	H37	1.083800
C15	C16	1.510785
C15	C17	1.464645
C15	H38	1.095137
C16	C19	1.387635
C16	C18	1.385766
C18	H39	1.082240
C18	C20	1.389671
C19	H40	1.082264
C19	C21	1.385742
C20	C22	1.389678
C21	H41	1.081779
C21	C22	1.384422
C22	H42	1.081958
C23	C24	1.385818
C23	C25	1.389085
C24	C26	1.387121
C24	H43	1.082123
C25	C27	1.385888
C25	H44	1.082776
C26	H45	1.081980
C26	C28	1.386499
C27	C28	1.388096
C27	H46	1.081861
C28	H47	1.081511

Total SCF energy

	Value	Units
Total Energy	-2050.65936102	Eh
Nuclear Repulsion	2764.21227463	Eh
Electronic Energy	-4814.87163566	Eh
One Electron Energy	-8303.81711841	Eh
Two Electron Energy	3488.94548275	Eh
Potential Energy	-4095.19797218	Eh
Kinetic Energy	2044.53861116	Eh
Virial Ratio	2.00299371
Dispersion correction	-0.024838011	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.59271	-6.71411	-1.12140
y	-27.11853	26.65269	-0.46585
z	-20.47382	19.10308	-1.37074
μ [Debye]			4.65468

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65936102	Eh
Final Single Point Energy	-2050.68419904
Nuclear Repulsion	2764.21227463	Eh
Dispersion correction	-0.024838011	Eh

Report data

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