Cypermethrin_zeta_CONF353_gas

Title:	Cypermethrin_zeta_CONF353_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421189
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_CONF353_gas
Cl	0.915458	5.086126	0.136475
Cl	-0.742431	7.310452	-0.664640
O	0.803986	0.978033	-0.957809
O	-0.091342	1.102171	1.088633
O	0.048637	-3.818546	1.961637
N	3.793460	0.128158	-2.077953
C	-2.478572	2.400742	-0.512020
C	-1.682467	3.440036	0.201649
C	-0.968203	2.447989	-0.686187
C	-3.127318	1.299804	0.289924
C	-3.275171	2.803883	-1.730495
C	-1.730300	4.867100	-0.186536
C	-0.075596	1.454669	-0.058861
C	-0.661233	5.650721	-0.233746
C	1.726697	0.003793	-0.483926
C	1.125483	-1.380477	-0.479545
C	2.879010	0.082594	-1.385153
C	0.867769	-2.007716	0.728313
C	0.817581	-2.013174	-1.678690
C	0.305971	-3.278231	0.741261
C	0.250458	-3.275106	-1.653346
C	-0.010009	-3.916295	-0.451295
C	0.086317	-5.176415	2.122114
C	1.191711	-5.921120	1.729867
C	-0.992902	-5.786420	2.741463
C	1.204756	-7.287690	1.958624
C	-0.962892	-7.153907	2.973107
C	0.130439	-7.909900	2.579138
H	-1.537721	3.263145	1.264707
H	-0.628763	2.812322	-1.648953
H	-3.230795	0.393734	-0.309332
H	-4.128516	1.611032	0.593006
H	-2.573366	1.043896	1.189637
H	-4.255758	3.186549	-1.440439
H	-3.437019	1.942985	-2.380338
H	-2.778773	3.574097	-2.321381
H	-2.689857	5.312488	-0.421581
H	2.072218	0.261286	0.522221
H	1.089542	-1.515423	1.666469
H	1.027978	-1.531299	-2.624974
H	0.006957	-3.773934	-2.581738
H	-0.454554	-4.902827	-0.448371
H	2.036308	-5.437576	1.255529
H	-1.843039	-5.189339	3.044028
H	2.066160	-7.867809	1.655136
H	-1.804222	-7.629391	3.459560
H	0.148816	-8.976258	2.758378

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	1.715163
Cl2	C14	1.716674
O3	C13	1.344974
O3	C15	1.423062
O4	C13	1.200519
O5	C23	1.367838
O5	C20	1.359220
N6	C17	1.148158
C7	C8	1.491053
C7	C9	1.521112
C7	C11	1.510554
C7	C10	1.508658
C8	H29	1.087352
C8	C12	1.479692
C8	C9	1.510822
C9	C13	1.475456
C9	H30	1.083917
C10	H31	1.091228
C10	H32	1.091384
C10	H33	1.087122
C11	H36	1.090315
C11	H34	1.091841
C11	H35	1.090704
C12	H37	1.083682
C12	C14	1.326346
C15	H38	1.094541
C15	C16	1.509199
C15	C17	1.465007
C16	C18	1.385195
C16	C19	1.390345
C18	H39	1.082438
C18	C20	1.389242
C19	C21	1.383742
C19	H40	1.082554
C20	C22	1.388942
C21	H41	1.081681
C21	C22	1.387045
C22	H42	1.082069
C23	C24	1.389366
C23	C25	1.385790
C24	C26	1.385646
C24	H43	1.082661
C25	C27	1.387292
C25	H44	1.082028
C26	C28	1.387926
C26	H45	1.081970
C27	H46	1.081923
C27	C28	1.386402
C28	H47	1.081473

Total SCF energy

	Value	Units
Total Energy	-2050.66007302	Eh
Nuclear Repulsion	2695.80393968	Eh
Electronic Energy	-4746.46401270	Eh
One Electron Energy	-8167.11099166	Eh
Two Electron Energy	3420.64697896	Eh
Potential Energy	-4095.19756394	Eh
Kinetic Energy	2044.53749092	Eh
Virial Ratio	2.00299460
Dispersion correction	-0.023826542	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.30211	17.44951	-1.85260
y	-39.42882	38.45717	-0.97165
z	1.30504	-1.16975	0.13529
μ [Debye]			5.32841

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66007302	Eh
Final Single Point Energy	-2050.68389956
Nuclear Repulsion	2695.80393968	Eh
Dispersion correction	-0.023826542	Eh

Report data

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