Cypermethrin_zeta_CONF91_gas

Title:	Cypermethrin_zeta_CONF91_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421144
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_CONF91_gas
Cl	-1.364619	6.044332	1.052676
Cl	-2.764954	6.659891	-1.393344
O	1.208964	0.620203	-1.490775
O	1.381598	1.702624	0.459275
O	-0.226288	-3.796545	0.423837
N	3.286353	-1.066125	-3.441691
C	-1.759709	1.777841	0.042197
C	-1.148937	3.140174	-0.125719
C	-0.579141	1.969460	-0.892122
C	-1.578784	1.079752	1.368169
C	-3.082863	1.466315	-0.614828
C	-1.826673	4.214050	-0.865333
C	0.757896	1.455664	-0.533997
C	-1.961148	5.467887	-0.450671
C	2.409987	-0.072090	-1.189792
C	2.187757	-1.177272	-0.182996
C	2.883953	-0.619715	-2.463008
C	1.099897	-2.026238	-0.331613
C	3.072701	-1.348216	0.869560
C	0.893290	-3.043492	0.587503
C	2.865287	-2.379432	1.773392
C	1.778721	-3.227812	1.645265
C	-0.216957	-5.118018	0.776051
C	-1.275383	-5.589239	1.537030
C	0.781971	-5.979529	0.340757
C	-1.336249	-6.936575	1.860075
C	0.713681	-7.321682	0.678958
C	-0.342421	-7.806329	1.437947
H	-0.540082	3.466275	0.709942
H	-0.815101	1.904308	-1.948643
H	-1.570422	-0.004260	1.237708
H	-2.412916	1.328312	2.026416
H	-0.660453	1.362399	1.877301
H	-3.209918	0.387507	-0.715552
H	-3.182175	1.898079	-1.609980
H	-3.906804	1.844168	-0.007225
H	-2.251869	3.980874	-1.833827
H	3.173674	0.618103	-0.815482
H	0.405056	-1.908549	-1.154129
H	3.911971	-0.676297	0.993454
H	3.548583	-2.515275	2.601153
H	1.618447	-4.018618	2.366245
H	-2.046053	-4.903645	1.863769
H	1.600967	-5.608410	-0.262415
H	-2.165080	-7.304531	2.450227
H	1.489606	-7.994111	0.337454
H	-0.391302	-8.855708	1.694709

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	1.717029
Cl2	C14	1.719189
O3	C15	1.418561
O3	C13	1.347917
O4	C13	1.198575
O5	C20	1.359165
O5	C23	1.367638
N6	C17	1.148489
C7	C8	1.502395
C7	C9	1.517699
C7	C10	1.509392
C7	C11	1.509790
C8	C12	1.469546
C8	H29	1.084147
C8	C9	1.510832
C9	H30	1.084508
C9	C13	1.476451
C10	H31	1.091866
C10	H33	1.087399
C10	H32	1.091260
C11	H34	1.090924
C11	H36	1.091253
C11	H35	1.089317
C12	C14	1.327454
C12	H37	1.083117
C15	H38	1.095305
C15	C17	1.464792
C15	C16	1.511440
C16	C18	1.387901
C16	C19	1.385721
C18	H39	1.083138
C18	C20	1.386458
C19	H40	1.082219
C19	C21	1.386845
C20	C22	1.391698
C21	C22	1.384482
C21	H41	1.081913
C22	H42	1.082069
C23	C25	1.389079
C23	C24	1.386147
C24	H43	1.082003
C24	C26	1.386859
C25	C27	1.385792
C25	H44	1.082728
C26	C28	1.386491
C26	H45	1.081957
C27	C28	1.387912
C27	H46	1.082056
C28	H47	1.081440

Total SCF energy

	Value	Units
Total Energy	-2050.66088267	Eh
Nuclear Repulsion	2686.36175208	Eh
Electronic Energy	-4737.02263475	Eh
One Electron Energy	-8147.91676144	Eh
Two Electron Energy	3410.89412669	Eh
Potential Energy	-4095.18964195	Eh
Kinetic Energy	2044.52875928	Eh
Virial Ratio	2.00299928
Dispersion correction	-0.023690202	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.69641	-0.03912	-0.73553
y	-42.38873	41.42205	-0.96668
z	9.51922	-8.33801	1.18122
μ [Debye]			4.30664

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66088267	Eh
Final Single Point Energy	-2050.68457287
Nuclear Repulsion	2686.36175208	Eh
Dispersion correction	-0.023690202	Eh

Report data

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