Cypermethrin_zeta_CONF359_gas

Title:	Cypermethrin_zeta_CONF359_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421184
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_CONF359_gas
Cl	-0.396733	4.382384	-2.632594
Cl	-2.765469	6.021954	-2.457473
O	0.702958	0.788120	-0.970982
O	1.673607	2.197220	0.475463
O	0.516522	-4.376357	0.250377
N	2.030577	-0.771314	-3.572117
C	-1.283796	2.778329	1.314998
C	-0.812614	3.844573	0.383818
C	-0.659562	2.397653	-0.019329
C	-0.541059	2.558485	2.609730
C	-2.766117	2.510770	1.423836
C	-1.760143	4.711224	-0.351355
C	0.695099	1.821727	-0.112276
C	-1.654215	4.997938	-1.642170
C	1.920533	0.058310	-1.097655
C	1.954410	-1.083015	-0.111474
C	1.968791	-0.405373	-2.485399
C	1.220622	-2.235117	-0.354031
C	2.668542	-0.942609	1.071534
C	1.212909	-3.258710	0.582600
C	2.650621	-1.970498	2.000681
C	1.930640	-3.130801	1.766877
C	0.041244	-5.201237	1.232837
C	0.409084	-6.536326	1.198804
C	-0.830885	-4.730159	2.205335
C	-0.105451	-7.409960	2.145624
C	-1.331071	-5.611187	3.150781
C	-0.971906	-6.951512	3.125409
H	0.119094	4.327289	0.669302
H	-1.356068	2.026134	-0.761632
H	-0.980151	3.181063	3.391375
H	0.514939	2.806138	2.541962
H	-0.622802	1.518890	2.932146
H	-2.944466	1.485054	1.749301
H	-3.289110	2.651921	0.477749
H	-3.224232	3.174097	2.160205
H	-2.579640	5.162223	0.196056
H	2.779885	0.715597	-0.934535
H	0.662733	-2.360199	-1.274309
H	3.226871	-0.037355	1.267544
H	3.211769	-1.873291	2.920260
H	1.938751	-3.929875	2.496376
H	1.085619	-6.884299	0.429763
H	-1.120244	-3.687045	2.218238
H	0.178545	-8.453358	2.116720
H	-2.012404	-5.247528	3.908096
H	-1.369325	-7.634674	3.863759

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	1.714966
Cl2	C14	1.717036
O3	C13	1.343794
O3	C15	1.425187
O4	C13	1.201628
O5	C23	1.368044
O5	C20	1.358110
N6	C17	1.148341
C7	C11	1.510202
C7	C8	1.491974
C7	C10	1.508748
C7	C9	1.521516
C8	C12	1.479654
C8	C9	1.509811
C8	H29	1.087472
C9	H30	1.083587
C9	C13	1.474936
C10	H31	1.091501
C10	H33	1.091509
C10	H32	1.086764
C11	H36	1.091839
C11	H35	1.090195
C11	H34	1.090793
C12	C14	1.326510
C12	H37	1.083805
C15	C16	1.508749
C15	C17	1.463955
C15	H38	1.094130
C16	C19	1.388959
C16	C18	1.387306
C18	C20	1.387472
C18	H39	1.083419
C19	H40	1.081497
C19	C21	1.385710
C20	C22	1.390687
C21	H41	1.081648
C21	C22	1.385402
C22	H42	1.082014
C23	C24	1.385253
C23	C25	1.388624
C24	H43	1.081762
C24	C26	1.387246
C25	H44	1.082581
C25	C27	1.385736
C26	C28	1.385964
C26	H45	1.081743
C27	C28	1.387845
C27	H46	1.081660
C28	H47	1.081579

Total SCF energy

	Value	Units
Total Energy	-2050.65986089	Eh
Nuclear Repulsion	2709.49732442	Eh
Electronic Energy	-4760.15718531	Eh
One Electron Energy	-8194.39297608	Eh
Two Electron Energy	3434.23579077	Eh
Potential Energy	-4095.20274355	Eh
Kinetic Energy	2044.54288266	Eh
Virial Ratio	2.00299186
Dispersion correction	-0.023881434	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.28165	0.52103	-0.76062
y	-27.58905	27.29430	-0.29475
z	34.83008	-32.41709	2.41299
μ [Debye]			6.47432

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65986089	Eh
Final Single Point Energy	-2050.68374232
Nuclear Repulsion	2709.49732442	Eh
Dispersion correction	-0.023881434	Eh

Report data

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