Cypermethrin_CONF82_gas

Title:	Cypermethrin_CONF82_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456743
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_CONF82_gas
Cl	-0.856735	-6.255665	1.237460
Cl	-3.622935	-5.843626	1.946158
O	0.274481	0.004648	0.864553
O	1.500197	-1.784698	0.308069
O	1.437797	4.230661	-2.233943
N	0.773407	2.450070	3.031598
C	-1.126867	-2.577629	-1.226798
C	-1.016356	-3.349710	0.054865
C	-0.882347	-1.839838	0.074328
C	-0.022521	-2.740437	-2.242394
C	-2.482756	-2.366711	-1.858460
C	-2.179552	-3.973984	0.697402
C	0.430046	-1.250142	0.407483
C	-2.206001	-5.192666	1.223059
C	1.461970	0.714229	1.203971
C	2.064840	1.396794	0.000636
C	1.064442	1.682177	2.228714
C	1.443693	2.517870	-0.536111
C	3.213090	0.880652	-0.580477
C	1.996082	3.141053	-1.645819
C	3.746863	1.503376	-1.699266
C	3.150113	2.632262	-2.230914
C	0.719031	5.121220	-1.482127
C	-0.503810	5.541904	-1.980769
C	1.210699	5.631853	-0.287348
C	-1.238234	6.485816	-1.278130
C	0.459969	6.563390	0.411336
C	-0.764010	6.995533	-0.079163
H	-0.078584	-3.879163	0.178768
H	-1.729935	-1.278116	0.450364
H	0.093299	-1.832970	-2.837812
H	-0.275797	-3.553697	-2.924287
H	0.939415	-2.971805	-1.792589
H	-2.784357	-3.251565	-2.420904
H	-2.447719	-1.525873	-2.552399
H	-3.267117	-2.153107	-1.133348
H	-3.099381	-3.405422	0.754841
H	2.197183	0.037296	1.649976
H	0.543839	2.912927	-0.079779
H	3.682327	-0.002801	-0.169684
H	4.644066	1.109573	-2.157410
H	3.570617	3.128919	-3.095437
H	-0.869682	5.134490	-2.914079
H	2.167587	5.304865	0.098902
H	-2.191223	6.816372	-1.669512
H	0.839237	6.954549	1.345859
H	-1.343126	7.724704	0.470674

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	1.717758
Cl2	C14	1.718814
O3	C15	1.424374
O3	C13	1.344474
O4	C13	1.200357
O5	C20	1.358241
O5	C23	1.369287
N6	C17	1.148470
C7	C11	1.510602
C7	C8	1.500327
C7	C10	1.509146
C7	C9	1.515604
C8	H29	1.084015
C8	C12	1.468195
C8	C9	1.515932
C9	H30	1.084131
C9	C13	1.476858
C10	H32	1.091109
C10	H31	1.091528
C10	H33	1.086819
C11	H35	1.090774
C11	H36	1.089328
C11	H34	1.090996
C12	C14	1.327479
C12	H37	1.082888
C15	C16	1.509093
C15	H38	1.094393
C15	C17	1.464599
C16	C19	1.386569
C16	C18	1.389508
C18	H39	1.083534
C18	C20	1.387423
C19	H40	1.081399
C19	C21	1.387223
C20	C22	1.390321
C21	H41	1.081642
C21	C22	1.383164
C22	H42	1.082078
C23	C25	1.389237
C23	C24	1.385987
C24	C26	1.387101
C24	H43	1.082089
C25	H44	1.082472
C25	C27	1.385466
C26	C28	1.386442
C26	H45	1.081959
C27	H46	1.081750
C27	C28	1.387610
C28	H47	1.081382

Total SCF energy

	Value	Units
Total Energy	-2050.66227492	Eh
Nuclear Repulsion	2688.18816879	Eh
Electronic Energy	-4738.85044371	Eh
One Electron Energy	-8151.76582715	Eh
Two Electron Energy	3412.91538344	Eh
Potential Energy	-4095.19816568	Eh
Kinetic Energy	2044.53589077	Eh
Virial Ratio	2.00299647
Dispersion correction	-0.023277503	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.37912	-6.51724	-0.13812
y	30.96251	-30.82319	0.13933
z	-21.52002	20.17768	-1.34233
μ [Debye]			3.44819

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66227492	Eh
Final Single Point Energy	-2050.68555242
Nuclear Repulsion	2688.18816879	Eh
Dispersion correction	-0.023277503	Eh

Report data

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