Cypermethrin_beta_CONF113_gas

Title:	Cypermethrin_beta_CONF113_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457018
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H19Cl2NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cypermethrin_beta_CONF113_gas
Cl	-3.310084	-3.379797	3.139694
Cl	-5.556940	-2.213480	1.756197
O	0.867486	-1.041801	-1.127251
O	1.083541	-2.450342	0.600349
O	1.312378	4.112166	0.396087
N	3.080535	0.216700	-3.236101
C	-1.349818	-3.852096	-0.802382
C	-1.815520	-3.071192	0.391305
C	-0.953332	-2.394960	-0.655577
C	-0.343594	-4.954102	-0.575049
C	-2.319046	-4.164021	-1.917533
C	-3.212088	-2.645617	0.551490
C	0.422250	-1.996506	-0.293081
C	-3.922020	-2.737240	1.669260
C	2.188259	-0.553025	-0.904194
C	2.203574	0.573352	0.100224
C	2.675845	-0.123488	-2.216630
C	1.766862	1.840698	-0.265985
C	2.613353	0.318860	1.401837
C	1.758855	2.859162	0.677089
C	2.587577	1.341430	2.337388
C	2.168697	2.611132	1.980953
C	1.606700	4.699069	-0.803937
C	0.614644	5.471567	-1.389532
C	2.858475	4.588853	-1.395969
C	0.880981	6.142974	-2.572609
C	3.106432	5.257303	-2.584743
C	2.123639	6.035211	-3.178356
H	-1.293056	-3.306058	1.311763
H	-1.450947	-1.712460	-1.335291
H	0.307610	-4.768948	0.274861
H	0.282645	-5.094183	-1.457902
H	-0.869384	-5.892381	-0.392578
H	-1.776315	-4.398940	-2.833834
H	-2.994827	-3.340782	-2.145154
H	-2.929643	-5.030643	-1.660019
H	-3.718818	-2.218730	-0.304982
H	2.838149	-1.361432	-0.555647
H	1.446036	2.039312	-1.282017
H	2.937014	-0.672913	1.686239
H	2.904589	1.149364	3.353321
H	2.155064	3.415907	2.703924
H	-0.353525	5.548031	-0.912871
H	3.635921	3.991939	-0.936888
H	0.106591	6.747501	-3.025840
H	4.080338	5.168940	-3.047099
H	2.326238	6.554542	-4.104984

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	1.717417
Cl2	C14	1.718967
O3	C13	1.343702
O3	C15	1.425867
O4	C13	1.200621
O5	C20	1.359530
O5	C23	1.367896
N6	C17	1.148400
C7	C8	1.500526
C7	C10	1.509498
C7	C11	1.510054
C7	C9	1.517234
C8	C9	1.515460
C8	C12	1.468733
C8	H29	1.084146
C9	C13	1.477293
C9	H30	1.084176
C10	H33	1.090925
C10	H31	1.086598
C10	H32	1.091434
C11	H34	1.090574
C11	H35	1.089134
C11	H36	1.090952
C12	H37	1.082844
C12	C14	1.327331
C15	C16	1.509243
C15	C17	1.464490
C15	H38	1.094241
C16	C19	1.388122
C16	C18	1.389601
C18	H39	1.083835
C18	C20	1.388064
C19	H40	1.081321
C19	C21	1.386207
C20	C22	1.389083
C21	H41	1.081437
C21	C22	1.383709
C22	H42	1.081913
C23	C25	1.389097
C23	C24	1.387029
C24	C26	1.386144
C24	H43	1.081852
C25	H44	1.082351
C25	C27	1.386179
C26	C28	1.386629
C26	H45	1.081920
C27	H46	1.081700
C27	C28	1.386867
C28	H47	1.081384

Total SCF energy

	Value	Units
Total Energy	-2050.66183230	Eh
Nuclear Repulsion	2690.87835157	Eh
Electronic Energy	-4741.54018388	Eh
One Electron Energy	-8157.20921938	Eh
Two Electron Energy	3415.66903550	Eh
Potential Energy	-4095.18999832	Eh
Kinetic Energy	2044.52816602	Eh
Virial Ratio	2.00300004
Dispersion correction	-0.022949365	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.97515	-20.21721	-0.24206
y	4.73007	-5.00442	-0.27435
z	-19.83503	19.92525	0.09022
μ [Debye]			0.95782

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.6618323	Eh
Final Single Point Energy	-2050.68478167
Nuclear Repulsion	2690.87835157	Eh
Dispersion correction	-0.022949365	Eh

Report data

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