Cypermethrin_zeta_CONF78_gas

Title:	Cypermethrin_zeta_CONF78_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458028
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_CONF78_gas
Cl	-2.871063	4.197060	1.813913
Cl	-4.332074	4.995218	-0.549373
O	1.017281	-0.043418	-1.637455
O	1.712021	1.670949	-0.379864
O	1.365086	-3.637417	2.040529
N	2.437685	-2.307008	-3.582896
C	-1.282033	1.264354	0.631598
C	-1.092433	2.576714	-0.067545
C	-0.630080	1.320449	-0.744018
C	-0.454895	0.977342	1.859923
C	-2.656894	0.643900	0.674329
C	-2.228034	3.338111	-0.633567
C	0.815261	1.051975	-0.879732
C	-3.039715	4.078447	0.109215
C	2.344532	-0.546383	-1.654314
C	2.710288	-1.196668	-0.340235
C	2.381026	-1.525665	-2.743081
C	1.837997	-2.130851	0.208532
C	3.885430	-0.857447	0.304816
C	2.160577	-2.733237	1.415183
C	4.198675	-1.471625	1.510263
C	3.347066	-2.405625	2.066982
C	0.285183	-4.161079	1.379538
C	-0.985705	-3.817283	1.810774
C	0.464948	-5.048282	0.327563
C	-2.090412	-4.377546	1.184835
C	-0.645875	-5.593053	-0.296506
C	-1.924561	-5.259935	0.128382
H	-0.292896	3.192843	0.335931
H	-1.241397	0.926565	-1.549447
H	-0.288084	-0.095424	1.975991
H	-0.987684	1.330506	2.744176
H	0.516612	1.465644	1.844915
H	-3.235501	0.839238	-0.228015
H	-3.225095	1.034855	1.519847
H	-2.579033	-0.438298	0.792958
H	-2.400960	3.319554	-1.703025
H	3.061821	0.247406	-1.887727
H	0.918515	-2.380605	-0.305907
H	4.546503	-0.112592	-0.117789
H	5.114429	-1.212899	2.024295
H	3.585217	-2.883794	3.007817
H	-1.103677	-3.129564	2.638216
H	1.463786	-5.309785	0.001884
H	-3.084562	-4.119669	1.525104
H	-0.509176	-6.283646	-1.117788
H	-2.787808	-5.691822	-0.359340

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	1.717122
Cl2	C14	1.715925
O3	C13	1.347161
O3	C15	1.419455
O4	C13	1.198822
O5	C20	1.356984
O5	C23	1.370154
N6	C17	1.148476
C7	C10	1.508415
C7	C8	1.499012
C7	C9	1.523322
C7	C11	1.508984
C8	H29	1.087045
C8	C12	1.479762
C8	C9	1.499863
C9	H30	1.085158
C9	C13	1.476315
C10	H32	1.091097
C10	H33	1.087424
C10	H31	1.091845
C11	H36	1.091461
C11	H34	1.089572
C11	H35	1.091146
C12	C14	1.326140
C12	H37	1.083507
C15	C16	1.511109
C15	H38	1.095028
C15	C17	1.464834
C16	C19	1.382794
C16	C18	1.390947
C18	H39	1.082807
C18	C20	1.386699
C19	C21	1.388683
C19	H40	1.081860
C20	C22	1.392813
C21	H41	1.081561
C21	C22	1.381134
C22	H42	1.081911
C23	C25	1.387839
C23	C24	1.385394
C24	C26	1.387830
C24	H43	1.082375
C25	H44	1.082649
C25	C27	1.385700
C26	H45	1.081951
C26	C28	1.386438
C27	C28	1.387997
C27	H46	1.081716
C28	H47	1.081478

Total SCF energy

	Value	Units
Total Energy	-2050.65915473	Eh
Nuclear Repulsion	2804.05625553	Eh
Electronic Energy	-4854.71541026	Eh
One Electron Energy	-8383.35621287	Eh
Two Electron Energy	3528.64080261	Eh
Potential Energy	-4095.20321547	Eh
Kinetic Energy	2044.54406073	Eh
Virial Ratio	2.00299093
Dispersion correction	-0.026790072	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.90131	-10.37033	-0.46902
y	-27.97816	27.87876	-0.09940
z	5.76806	-5.00190	0.76616
μ [Debye]			2.29729

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65915473	Eh
Final Single Point Energy	-2050.68594481
Nuclear Repulsion	2804.05625553	Eh
Dispersion correction	-0.026790072	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License