Cypermethrin_zeta_CONF234_gas

Title:	Cypermethrin_zeta_CONF234_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421235
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_CONF234_gas
Cl	-0.347380	6.254186	1.502102
Cl	-1.054050	7.571037	-0.965903
O	0.430095	0.597913	-1.494451
O	0.494059	1.182315	0.665450
O	1.004649	-4.171530	1.884148
N	2.563780	-1.001382	-3.461072
C	-2.210336	2.601226	-0.093163
C	-1.102104	3.609822	-0.013241
C	-0.923293	2.368005	-0.861272
C	-2.525540	1.798767	1.145729
C	-3.432966	2.902503	-0.927689
C	-1.193475	4.918722	-0.674496
C	0.059838	1.350215	-0.439143
C	-0.899469	6.085765	-0.115043
C	1.322109	-0.471802	-1.223800
C	0.598027	-1.700363	-0.724716
C	2.005638	-0.754493	-2.488327
C	1.109995	-2.399514	0.355484
C	-0.549391	-2.145781	-1.369392
C	0.475936	-3.553646	0.795168
C	-1.181461	-3.290381	-0.913105
C	-0.679058	-4.000565	0.166461
C	1.029151	-5.536525	1.952672
C	1.365985	-6.325000	0.859308
C	0.760967	-6.115083	3.184244
C	1.424984	-7.701688	1.009396
C	0.834138	-7.492652	3.321617
C	1.160237	-8.292212	2.236473
H	-0.549201	3.596512	0.919253
H	-0.999456	2.493912	-1.935592
H	-2.929558	0.819919	0.881700
H	-3.282567	2.321536	1.732112
H	-1.660346	1.642968	1.784332
H	-3.956054	1.978393	-1.176816
H	-3.202458	3.406119	-1.865666
H	-4.124826	3.538254	-0.373348
H	-1.530779	4.950403	-1.703061
H	2.079049	-0.168020	-0.493397
H	1.999587	-2.056253	0.868773
H	-0.946497	-1.609078	-2.220858
H	-2.079879	-3.639622	-1.403982
H	-1.183689	-4.892294	0.514663
H	1.587981	-5.872711	-0.098790
H	0.504752	-5.484953	4.025666
H	1.689756	-8.314957	0.158305
H	0.627746	-7.941805	4.284015
H	1.212415	-9.366696	2.346770

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	1.717069
Cl2	C14	1.718689
O3	C15	1.418884
O3	C13	1.347859
O4	C13	1.198693
O5	C20	1.359116
O5	C23	1.366934
N6	C17	1.148351
C7	C9	1.516860
C7	C8	1.500610
C7	C11	1.510637
C7	C10	1.509353
C8	C9	1.514345
C8	C12	1.469294
C8	H29	1.084170
C9	H30	1.084351
C9	C13	1.476698
C10	H33	1.086576
C10	H32	1.090973
C10	H31	1.091369
C11	H35	1.089295
C11	H36	1.090937
C11	H34	1.090717
C12	C14	1.327184
C12	H37	1.082924
C15	H38	1.094865
C15	C17	1.464976
C15	C16	1.510874
C16	C18	1.384830
C16	C19	1.389450
C18	H39	1.082898
C18	C20	1.388299
C19	C21	1.384854
C19	H40	1.082006
C20	C22	1.388892
C21	C22	1.386446
C21	H41	1.081704
C22	H42	1.082163
C23	C24	1.389458
C23	C25	1.386875
C24	C26	1.386101
C24	H43	1.082497
C25	C27	1.386334
C25	H44	1.081989
C26	C28	1.387273
C26	H45	1.081924
C27	C28	1.386786
C27	H46	1.081918
C28	H47	1.081390

Total SCF energy

	Value	Units
Total Energy	-2050.66090748	Eh
Nuclear Repulsion	2635.99293481	Eh
Electronic Energy	-4686.65384229	Eh
One Electron Energy	-8047.14455024	Eh
Two Electron Energy	3360.49070795	Eh
Potential Energy	-4095.19284748	Eh
Kinetic Energy	2044.53194000	Eh
Virial Ratio	2.00299774
Dispersion correction	-0.022779423	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.67510	11.12385	-1.55124
y	-41.78260	40.92030	-0.86230
z	3.09290	-2.59999	0.49292
μ [Debye]			4.68193

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66090748	Eh
Final Single Point Energy	-2050.6836869
Nuclear Repulsion	2635.99293481	Eh
Dispersion correction	-0.022779423	Eh

Report data

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