Cypermethrin_zeta_CONF123_gas

Title:	Cypermethrin_zeta_CONF123_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457898
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_CONF123_gas
Cl	-2.948841	0.082323	0.093561
Cl	-4.331579	1.514652	2.183751
O	1.598833	1.398972	-0.621898
O	2.652365	2.379537	1.089150
O	0.787977	-3.670909	0.568008
N	2.678997	0.017767	-3.422785
C	-0.359579	3.771790	-0.369190
C	-0.940979	2.488129	0.146729
C	0.400716	2.970423	0.667880
C	0.087711	3.816621	-1.811025
C	-0.907784	5.096570	0.107801
C	-2.094076	2.446972	1.053948
C	1.664524	2.241472	0.423984
C	-3.000540	1.477718	1.096762
C	2.752369	0.605117	-0.877376
C	2.762607	-0.638045	-0.023255
C	2.697812	0.279499	-2.304619
C	1.741589	-1.573093	-0.170653
C	3.761799	-0.819226	0.916666
C	1.738565	-2.706095	0.628509
C	3.747181	-1.959422	1.710143
C	2.746818	-2.900431	1.571234
C	-0.170892	-3.621775	-0.411523
C	-1.449092	-3.206108	-0.077296
C	0.132721	-4.027729	-1.702547
C	-2.440227	-3.212804	-1.048596
C	-0.862909	-4.019844	-2.666978
C	-2.149931	-3.614514	-2.343425
H	-0.883604	1.660255	-0.548794
H	0.401774	3.409780	1.659027
H	0.933489	4.495524	-1.934224
H	-0.727094	4.192498	-2.431517
H	0.374116	2.845867	-2.206704
H	-1.804614	5.366225	-0.452119
H	-0.169244	5.884634	-0.045804
H	-1.162969	5.100866	1.166962
H	-2.230602	3.264622	1.750608
H	3.664371	1.183108	-0.699641
H	0.962332	-1.415554	-0.906373
H	4.537440	-0.075812	1.041412
H	4.523080	-2.112522	2.447913
H	2.731864	-3.790261	2.186655
H	-1.665551	-2.891700	0.935064
H	1.136684	-4.349939	-1.947066
H	-3.443857	-2.903006	-0.788287
H	-0.630433	-4.334612	-3.675326
H	-2.924881	-3.615899	-3.097942

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	1.719364
Cl2	C14	1.718887
O3	C13	1.344615
O3	C15	1.423418
O4	C13	1.198890
O5	C20	1.355782
O5	C23	1.371614
N6	C17	1.148544
C7	C10	1.510287
C7	C11	1.510990
C7	C8	1.500661
C7	C9	1.515174
C8	C12	1.467778
C8	H29	1.082783
C8	C9	1.518009
C9	H30	1.084162
C9	C13	1.479211
C10	H32	1.090963
C10	H31	1.091525
C10	H33	1.086717
C11	H35	1.090908
C11	H36	1.089477
C11	H34	1.091113
C12	H37	1.082832
C12	C14	1.327766
C15	H38	1.094263
C15	C17	1.464932
C15	C16	1.508337
C16	C18	1.392307
C16	C19	1.383713
C18	C20	1.386493
C18	H39	1.083210
C19	H40	1.081594
C19	C21	1.389196
C20	C22	1.393941
C21	H41	1.081556
C21	C22	1.380406
C22	H42	1.082019
C23	C25	1.386983
C23	C24	1.385021
C24	H43	1.081933
C24	C26	1.387738
C25	H44	1.082382
C25	C27	1.386170
C26	H45	1.082132
C26	C28	1.386443
C27	C28	1.387589
C27	H46	1.081614
C28	H47	1.081594

Total SCF energy

	Value	Units
Total Energy	-2050.65946759	Eh
Nuclear Repulsion	2870.97638268	Eh
Electronic Energy	-4921.63585028	Eh
One Electron Energy	-8517.31969349	Eh
Two Electron Energy	3595.68384321	Eh
Potential Energy	-4095.19225599	Eh
Kinetic Energy	2044.53278839	Eh
Virial Ratio	2.00299662
Dispersion correction	-0.026120229	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.91285	-14.30029	-0.38744
y	9.57351	-8.93313	0.64038
z	-9.26027	9.73962	0.47934
μ [Debye]			2.25915

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65946759	Eh
Final Single Point Energy	-2050.68558782
Nuclear Repulsion	2870.97638268	Eh
Dispersion correction	-0.026120229	Eh

Report data

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