Cypermethrin_zeta_CONF325_gas

Title:	Cypermethrin_zeta_CONF325_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421203
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_CONF325_gas
Cl	0.048668	4.958612	-2.074668
Cl	-2.377966	6.520243	-1.947150
O	0.734623	0.734780	-1.225349
O	1.484973	1.894223	0.535242
O	-0.428650	-3.735780	0.851500
N	2.168258	-1.102386	-3.577211
C	-1.620576	2.278217	0.951744
C	-0.989588	3.539989	0.464749
C	-0.735278	2.258487	-0.286745
C	-1.138549	1.674032	2.247800
C	-3.090862	2.051869	0.693601
C	-1.793304	4.611130	-0.164799
C	0.607820	1.651140	-0.246317
C	-1.422724	5.274421	-1.251975
C	1.922141	-0.042819	-1.201320
C	1.856309	-1.121287	-0.146021
C	2.042631	-0.628123	-2.538823
C	0.769656	-1.984264	-0.123734
C	2.869064	-1.244033	0.791768
C	0.693621	-2.969537	0.848989
C	2.791116	-2.243426	1.749549
C	1.709542	-3.107199	1.790006
C	-0.382258	-5.013859	1.337074
C	-1.299318	-5.372040	2.312157
C	0.514595	-5.945380	0.830250
C	-1.324150	-6.678190	2.778479
C	0.485315	-7.244549	1.311233
C	-0.431510	-7.616937	2.284543
H	-0.140695	3.890348	1.047177
H	-1.262085	2.125752	-1.224637
H	-0.097099	1.901056	2.460961
H	-1.249292	0.588496	2.235386
H	-1.738099	2.057740	3.074930
H	-3.695055	2.515162	1.476231
H	-3.317329	0.984939	0.692172
H	-3.417382	2.459153	-0.263574
H	-2.732640	4.893272	0.296297
H	2.799121	0.589526	-1.028831
H	-0.025112	-1.901454	-0.855133
H	3.706448	-0.559098	0.783751
H	3.575819	-2.343085	2.487252
H	1.655517	-3.873088	2.552441
H	-1.991450	-4.632311	2.692360
H	1.221513	-5.660699	0.061247
H	-2.043691	-6.959193	3.535889
H	1.179558	-7.973044	0.913788
H	-0.452803	-8.634127	2.651341

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	1.715096
Cl2	C14	1.716924
O3	C15	1.419661
O3	C13	1.346959
O4	C13	1.199717
O5	C23	1.367999
O5	C20	1.358906
N6	C17	1.148459
C7	C11	1.509838
C7	C8	1.492440
C7	C9	1.522497
C7	C10	1.509023
C8	H29	1.087471
C8	C12	1.479741
C8	C9	1.507204
C9	H30	1.083875
C9	C13	1.474590
C10	H32	1.091241
C10	H33	1.091254
C10	H31	1.087012
C11	H34	1.091879
C11	H36	1.090266
C11	H35	1.090701
C12	H37	1.083774
C12	C14	1.326362
C15	H38	1.094855
C15	C17	1.464928
C15	C16	1.510325
C16	C19	1.385708
C16	C18	1.387819
C18	C20	1.386627
C18	H39	1.083263
C19	H40	1.081856
C19	C21	1.386437
C20	C22	1.391603
C21	C22	1.384754
C21	H41	1.081618
C22	H42	1.082041
C23	C24	1.385669
C23	C25	1.388865
C24	C26	1.387120
C24	H43	1.082035
C25	H44	1.082655
C25	C27	1.385656
C26	C28	1.386371
C26	H45	1.081837
C27	H46	1.081962
C27	C28	1.388011
C28	H47	1.081513

Total SCF energy

	Value	Units
Total Energy	-2050.65955444	Eh
Nuclear Repulsion	2719.40785970	Eh
Electronic Energy	-4770.06741414	Eh
One Electron Energy	-8214.25715215	Eh
Two Electron Energy	3444.18973801	Eh
Potential Energy	-4095.20127855	Eh
Kinetic Energy	2044.54172411	Eh
Virial Ratio	2.00299227
Dispersion correction	-0.024331335	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.10040	3.43742	-0.66297
y	-35.36010	34.82895	-0.53115
z	27.25557	-25.27713	1.97844
μ [Debye]			5.47276

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65955444	Eh
Final Single Point Energy	-2050.68388578
Nuclear Repulsion	2719.4078597	Eh
Dispersion correction	-0.024331335	Eh

Report data

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