Cypermethrin_theta_CONF163_gas

Title:	Cypermethrin_theta_CONF163_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457532
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_theta_CONF163_gas
Cl	0.905301	-6.139591	-1.186406
Cl	3.666412	-5.608551	-1.833457
O	-0.449734	0.102564	-0.974812
O	-1.660676	-1.705252	-0.449014
O	-1.727151	4.130022	2.259256
N	-0.917383	2.561731	-3.127414
C	0.894697	-2.443749	1.212565
C	0.884367	-3.205199	-0.080075
C	0.707823	-1.700321	-0.095187
C	-0.263962	-2.642844	2.159181
C	2.203404	-2.202312	1.926518
C	2.099934	-3.785695	-0.664494
C	-0.599032	-1.147643	-0.504387
C	2.201611	-5.012772	-1.160165
C	-1.640986	0.787707	-1.350851
C	-2.300140	1.432660	-0.157306
C	-1.225552	1.780058	-2.344530
C	-1.675344	2.507883	0.466773
C	-3.491239	0.923817	0.331486
C	-2.264048	3.083638	1.582092
C	-4.068486	1.507899	1.451420
C	-3.465339	2.581657	2.076747
C	-0.650526	4.790616	1.724340
C	-0.828126	5.670305	0.666623
C	0.602445	4.587123	2.278511
C	0.267209	6.352848	0.161695
C	1.690621	5.281900	1.769696
C	1.527532	6.161097	0.710074
H	-0.028458	-3.760076	-0.264267
H	1.559973	-1.111237	-0.415138
H	-0.022813	-3.441287	2.862534
H	-1.186850	-2.913421	1.653458
H	-0.451296	-1.736751	2.738010
H	2.111765	-1.353061	2.604951
H	3.030006	-1.988708	1.250066
H	2.479772	-3.075003	2.520037
H	2.991970	-3.173263	-0.708391
H	-2.342133	0.100680	-1.834497
H	-0.743135	2.895078	0.073977
H	-3.959903	0.074678	-0.147002
H	-4.999526	1.119127	1.841258
H	-3.914092	3.041322	2.947497
H	-1.813600	5.818426	0.244078
H	0.718917	3.896984	3.103881
H	0.132905	7.037739	-0.664656
H	2.670480	5.129947	2.202282
H	2.378622	6.697593	0.313261

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	1.717798
Cl2	C14	1.718696
O3	C15	1.424748
O3	C13	1.344101
O4	C13	1.200451
O5	C20	1.357103
O5	C23	1.371729
N6	C17	1.148429
C7	C10	1.509374
C7	C11	1.510210
C7	C8	1.500277
C7	C9	1.515857
C8	H29	1.084004
C8	C12	1.468375
C8	C9	1.515274
C9	H30	1.084227
C9	C13	1.476742
C10	H31	1.091041
C10	H33	1.091394
C10	H32	1.086596
C11	H35	1.089259
C11	H36	1.090978
C11	H34	1.090824
C12	C14	1.327308
C12	H37	1.082926
C15	C16	1.508310
C15	H38	1.094316
C15	C17	1.464494
C16	C19	1.384397
C16	C18	1.391384
C18	H39	1.083154
C18	C20	1.386363
C19	C21	1.388747
C19	H40	1.081496
C20	C22	1.392756
C21	C22	1.381223
C21	H41	1.081644
C22	H42	1.082071
C23	C24	1.387141
C23	C25	1.385082
C24	H43	1.082425
C24	C26	1.385848
C25	C27	1.387708
C25	H44	1.082171
C26	C28	1.387769
C26	H45	1.081651
C27	C28	1.386501
C27	H46	1.081824
C28	H47	1.081500

Total SCF energy

	Value	Units
Total Energy	-2050.66204826	Eh
Nuclear Repulsion	2709.86902257	Eh
Electronic Energy	-4760.53107082	Eh
One Electron Energy	-8195.13513042	Eh
Two Electron Energy	3434.60405959	Eh
Potential Energy	-4095.20477974	Eh
Kinetic Energy	2044.54273148	Eh
Virial Ratio	2.00299300
Dispersion correction	-0.023437806	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.53682	6.80049	0.26367
y	29.09251	-28.93097	0.16154
z	22.05363	-20.64703	1.40660
μ [Debye]			3.66067

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66204826	Eh
Final Single Point Energy	-2050.68548606
Nuclear Repulsion	2709.86902257	Eh
Dispersion correction	-0.023437806	Eh

Report data

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