Cypermethrin_zeta_CONF11_gas

Title:	Cypermethrin_zeta_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421289
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_CONF11_gas
Cl	-2.245641	-0.029913	-1.050579
Cl	-4.276850	0.257959	0.975002
O	1.730013	1.741911	-0.323538
O	2.477984	2.184347	1.737045
O	0.607694	-3.064675	0.926932
N	3.031268	0.759502	-3.195416
C	-0.451297	3.863214	0.485400
C	-0.931579	2.460223	0.267495
C	0.228688	2.719825	1.209215
C	0.233564	4.554177	-0.668838
C	-1.245136	4.809198	1.353440
C	-2.189918	1.923546	0.799650
C	1.591264	2.211959	0.933773
C	-2.815258	0.863199	0.301010
C	2.912352	1.013239	-0.597046
C	2.903580	-0.352419	0.054537
C	2.965168	0.883090	-2.055460
C	1.720213	-1.076695	0.130921
C	4.084231	-0.867886	0.564047
C	1.731474	-2.328244	0.732697
C	4.083729	-2.123849	1.150770
C	2.914223	-2.857243	1.236060
C	-0.396014	-3.114852	0.001974
C	-0.160975	-3.112556	-1.366815
C	-1.686729	-3.245814	0.495809
C	-1.234033	-3.242692	-2.236807
C	-2.745790	-3.387795	-0.384927
C	-2.526258	-3.385658	-1.754482
H	-0.643898	2.042838	-0.688883
H	0.014027	2.676188	2.271148
H	0.751707	3.864958	-1.331964
H	0.959887	5.284260	-0.307278
H	-0.503252	5.090937	-1.268212
H	-1.674594	4.326206	2.230658
H	-2.062008	5.256847	0.785401
H	-0.607120	5.617447	1.713396
H	-2.638357	2.394264	1.665692
H	3.799219	1.567520	-0.271514
H	0.794356	-0.669692	-0.258229
H	4.997988	-0.289733	0.515968
H	5.001005	-2.532277	1.552632
H	2.902437	-3.833815	1.701364
H	0.844348	-3.020556	-1.757504
H	-1.850441	-3.241980	1.565377
H	-1.049819	-3.241678	-3.303063
H	-3.750210	-3.487581	0.004320
H	-3.355665	-3.488858	-2.440616

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	1.717238
Cl2	C14	1.719544
O3	C13	1.349454
O3	C15	1.415519
O4	C13	1.196779
O5	C20	1.357549
O5	C23	1.365831
N6	C17	1.148539
C7	C8	1.498845
C7	C11	1.509490
C7	C9	1.514472
C7	C10	1.509546
C8	H29	1.082418
C8	C12	1.467865
C8	C9	1.516723
C9	H30	1.084290
C9	C13	1.480003
C10	H31	1.087764
C10	H32	1.091463
C10	H33	1.090990
C11	H35	1.091026
C11	H34	1.089599
C11	H36	1.090825
C12	H37	1.082914
C12	C14	1.328167
C15	C17	1.465162
C15	H38	1.095323
C15	C16	1.513162
C16	C18	1.389521
C16	C19	1.385368
C18	C20	1.388753
C18	H39	1.083651
C19	H40	1.082370
C19	C21	1.386249
C20	C22	1.390003
C21	C22	1.383071
C21	H41	1.081528
C22	H42	1.081822
C23	C25	1.388153
C23	C24	1.388824
C24	C26	1.387543
C24	H43	1.082486
C25	H44	1.082031
C25	C27	1.384725
C26	H45	1.082053
C26	C28	1.386695
C27	H46	1.081818
C27	C28	1.387040
C28	H47	1.081363

Total SCF energy

	Value	Units
Total Energy	-2050.65624028	Eh
Nuclear Repulsion	2948.74601994	Eh
Electronic Energy	-4999.40226022	Eh
One Electron Energy	-8672.99787031	Eh
Two Electron Energy	3673.59561009	Eh
Potential Energy	-4095.19736924	Eh
Kinetic Energy	2044.54112896	Eh
Virial Ratio	2.00299095
Dispersion correction	-0.028620414	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.72088	-11.14076	-0.41987
y	13.09121	-12.48216	0.60905
z	2.34130	-1.52054	0.82076
μ [Debye]			2.80853

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65624028	Eh
Final Single Point Energy	-2050.68486069
Nuclear Repulsion	2948.74601994	Eh
Dispersion correction	-0.028620414	Eh

Report data

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