Cypermethrin_zeta_CONF201_gas

Title:	Cypermethrin_zeta_CONF201_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457937
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_zeta_CONF201_gas
Cl	-1.083803	6.287757	0.387909
Cl	-2.794068	6.420217	-1.932011
O	1.071717	0.524435	-1.328640
O	1.364180	1.692329	0.557916
O	0.484516	-4.406358	-0.075738
N	3.169006	-0.807211	-3.516524
C	-1.765569	1.912613	0.431259
C	-1.152807	3.180419	-0.086123
C	-0.702266	1.845975	-0.647098
C	-1.455476	1.507493	1.851182
C	-3.162467	1.529862	0.003227
C	-1.885428	4.102778	-0.963464
C	0.670427	1.378336	-0.369034
C	-1.911277	5.424543	-0.844664
C	2.345046	-0.081236	-1.146161
C	2.260527	-1.268167	-0.217937
C	2.790696	-0.481779	-2.482237
C	1.409310	-2.317242	-0.533067
C	3.005847	-1.293898	0.950998
C	1.314214	-3.406976	0.319722
C	2.911878	-2.393122	1.789856
C	2.074541	-3.453453	1.484483
C	0.016242	-5.307566	0.841250
C	-0.744977	-4.894632	1.926649
C	0.277670	-6.651439	0.630473
C	-1.237700	-5.842186	2.809587
C	-0.228923	-7.591222	1.516651
C	-0.981699	-7.191556	2.609870
H	-0.441872	3.644049	0.588435
H	-1.066870	1.587585	-1.634957
H	-1.500659	0.422636	1.961878
H	-2.200529	1.939409	2.521091
H	-0.476163	1.837667	2.186784
H	-3.324811	0.462813	0.159259
H	-3.362839	1.736382	-1.047174
H	-3.903833	2.070282	0.593443
H	-2.451889	3.684266	-1.786183
H	3.065283	0.644217	-0.755222
H	0.822081	-2.306782	-1.443592
H	3.648558	-0.462625	1.207921
H	3.497019	-2.427708	2.698823
H	2.020472	-4.306245	2.147673
H	-0.951168	-3.842750	2.077839
H	0.867949	-6.953575	-0.224372
H	-1.830483	-5.522484	3.656028
H	-0.027214	-8.641070	1.351747
H	-1.370888	-7.926684	3.301018

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	1.717291
Cl2	C14	1.718432
O3	C15	1.421796
O3	C13	1.345743
O4	C13	1.199634
O5	C20	1.357775
O5	C23	1.368329
N6	C17	1.148379
C7	C8	1.500164
C7	C9	1.515885
C7	C10	1.508795
C7	C11	1.510309
C8	H29	1.084163
C8	C12	1.468743
C8	C9	1.516054
C9	H30	1.084236
C9	C13	1.476581
C10	H31	1.091426
C10	H33	1.086599
C10	H32	1.091070
C11	H35	1.089101
C11	H34	1.090548
C11	H36	1.090886
C12	C14	1.327345
C12	H37	1.083004
C15	H38	1.094466
C15	C17	1.464287
C15	C16	1.509155
C16	C18	1.387240
C16	C19	1.386569
C18	H39	1.083514
C18	C20	1.387016
C19	H40	1.081712
C19	C21	1.385932
C20	C22	1.391735
C21	C22	1.385167
C21	H41	1.081576
C22	H42	1.081665
C23	C25	1.385195
C23	C24	1.388546
C24	C26	1.385718
C24	H43	1.082510
C25	H44	1.081885
C25	C27	1.387494
C26	C28	1.387884
C26	H45	1.081695
C27	H46	1.081693
C27	C28	1.386193
C28	H47	1.081465

Total SCF energy

	Value	Units
Total Energy	-2050.66140627	Eh
Nuclear Repulsion	2671.03190812	Eh
Electronic Energy	-4721.69331439	Eh
One Electron Energy	-8117.21389075	Eh
Two Electron Energy	3395.52057636	Eh
Potential Energy	-4095.20588689	Eh
Kinetic Energy	2044.54448062	Eh
Virial Ratio	2.00299183
Dispersion correction	-0.022955865	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.83043	1.83128	-0.99915
y	-40.08637	39.11154	-0.97483
z	17.83039	-16.17095	1.65944
μ [Debye]			5.51185

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66140627	Eh
Final Single Point Energy	-2050.68436213
Nuclear Repulsion	2671.03190812	Eh
Dispersion correction	-0.022955865	Eh

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