Cypermethrin_CONF155_gas

Title:	Cypermethrin_CONF155_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456625
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_CONF155_gas
Cl	-2.073206	-0.065432	-0.032553
Cl	-4.316444	-1.487156	-1.164950
O	2.020875	-2.029494	0.447797
O	2.316758	-2.456711	-1.725358
O	-0.307040	2.407388	0.484189
N	3.937985	-0.784007	2.833150
C	-0.107928	-4.200442	0.485281
C	-0.749559	-2.877006	0.217900
C	0.406285	-3.352928	-0.658813
C	0.670989	-4.379547	1.767361
C	-0.815722	-5.468146	0.063401
C	-2.091971	-2.733046	-0.364646
C	1.670155	-2.592647	-0.725916
C	-2.735049	-1.578960	-0.497194
C	3.052354	-1.054556	0.389577
C	2.519467	0.251896	-0.146930
C	3.538141	-0.911841	1.763917
C	1.387279	0.804628	0.434006
C	3.126285	0.870305	-1.227908
C	0.847877	1.970496	-0.083957
C	2.590947	2.049626	-1.723608
C	1.451120	2.603728	-1.165784
C	-0.606940	3.742635	0.481520
C	-1.854842	4.125462	0.016877
C	0.286505	4.681866	0.979750
C	-2.213536	5.464760	0.057291
C	-0.080987	6.017377	1.004889
C	-1.328723	6.414494	0.544917
H	-0.477103	-2.094489	0.916720
H	0.129667	-3.710052	-1.643868
H	1.502840	-5.070732	1.623271
H	0.016054	-4.807612	2.527932
H	1.070595	-3.452081	2.166502
H	-1.574993	-5.747205	0.795911
H	-0.102498	-6.290359	-0.004041
H	-1.300333	-5.387090	-0.909216
H	-2.607654	-3.619650	-0.711622
H	3.885176	-1.401997	-0.229891
H	0.906806	0.334608	1.283278
H	3.997108	0.428053	-1.693398
H	3.053747	2.534914	-2.572305
H	1.030719	3.511170	-1.578834
H	-2.537116	3.376317	-0.363359
H	1.255297	4.372097	1.350713
H	-3.189119	5.765028	-0.301137
H	0.611959	6.751037	1.394711
H	-1.610355	7.458225	0.571578

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	1.716011
Cl2	C14	1.719051
O3	C13	1.348239
O3	C15	1.420508
O4	C13	1.198106
O5	C23	1.368514
O5	C20	1.359227
N6	C17	1.148684
C7	C11	1.511962
C7	C8	1.494880
C7	C10	1.510801
C7	C9	1.513818
C8	H29	1.083935
C8	C12	1.470427
C8	C9	1.526795
C9	C13	1.476448
C9	H30	1.083692
C10	H31	1.091089
C10	H33	1.085906
C10	H32	1.091168
C11	H34	1.091301
C11	H36	1.089680
C11	H35	1.090537
C12	C14	1.327792
C12	H37	1.082769
C15	C16	1.509512
C15	H38	1.094554
C15	C17	1.464639
C16	C18	1.387389
C16	C19	1.385342
C18	H39	1.083068
C18	C20	1.385095
C19	H40	1.081943
C19	C21	1.386760
C20	C22	1.391127
C21	C22	1.384703
C21	H41	1.081654
C22	H42	1.082034
C23	C25	1.388752
C23	C24	1.385536
C24	C26	1.387088
C24	H43	1.082264
C25	H44	1.082649
C25	C27	1.385378
C26	C28	1.386603
C26	H45	1.081847
C27	C28	1.387848
C27	H46	1.081847
C28	H47	1.081389

Total SCF energy

	Value	Units
Total Energy	-2050.65724500	Eh
Nuclear Repulsion	2864.88193284	Eh
Electronic Energy	-4915.53917785	Eh
One Electron Energy	-8505.19445498	Eh
Two Electron Energy	3589.65527713	Eh
Potential Energy	-4095.20641012	Eh
Kinetic Energy	2044.54916512	Eh
Virial Ratio	2.00298749
Dispersion correction	-0.026569548	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.29029	-12.89622	-0.60593
y	-4.99920	4.98231	-0.01689
z	3.83329	-4.56324	-0.72995
μ [Debye]			2.41171

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.657245	Eh
Final Single Point Energy	-2050.68381455
Nuclear Repulsion	2864.88193284	Eh
Dispersion correction	-0.026569548	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License