Cypermethrin_zeta_CONF312_gas

Title:	Cypermethrin_zeta_CONF312_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457967
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_CONF312_gas
Cl	-0.087739	5.112587	-1.694365
Cl	-2.652201	6.438968	-1.672613
O	1.001168	0.861475	-1.177721
O	1.332026	1.897591	0.777343
O	-0.366176	-3.608063	0.626262
N	2.945366	-0.738027	-3.331759
C	-1.828355	1.881689	0.655478
C	-1.281945	3.262771	0.490341
C	-0.747705	2.158998	-0.381096
C	-1.502127	1.112448	1.912430
C	-3.193499	1.565860	0.093367
C	-2.098853	4.346026	-0.100420
C	0.625572	1.666158	-0.163407
C	-1.668497	5.184316	-1.033412
C	2.213434	0.151752	-0.986514
C	2.041710	-0.994684	-0.015597
C	2.604103	-0.340491	-2.309692
C	0.937020	-1.825918	-0.130530
C	2.984909	-1.213874	0.975851
C	0.769826	-2.875179	0.762032
C	2.816519	-2.275256	1.851099
C	1.713296	-3.107509	1.757772
C	-0.404472	-4.894378	1.092233
C	0.472481	-5.855589	0.607862
C	-1.376394	-5.225734	2.021964
C	0.370552	-7.158454	1.067866
C	-1.474040	-6.536070	2.467691
C	-0.599572	-7.503814	1.998348
H	-0.597420	3.586483	1.270758
H	-1.081767	2.131366	-1.411947
H	-2.276368	1.289635	2.660683
H	-0.549319	1.398188	2.350704
H	-1.472264	0.039482	1.715470
H	-3.974551	1.825679	0.810723
H	-3.281621	0.499116	-0.116375
H	-3.401537	2.102759	-0.832645
H	-3.107937	4.488033	0.268887
H	3.004640	0.819552	-0.629400
H	0.196424	-1.669133	-0.904973
H	3.838070	-0.555906	1.074584
H	3.544732	-2.450218	2.631212
H	1.587760	-3.920968	2.459855
H	1.221409	-5.588435	-0.126448
H	-2.052755	-4.462764	2.384139
H	1.050687	-7.909924	0.689746
H	-2.235179	-6.797184	3.190486
H	-0.676138	-8.523456	2.350603

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	1.714876
Cl2	C14	1.717674
O3	C15	1.417694
O3	C13	1.348117
O4	C13	1.199020
O5	C23	1.368650
O5	C20	1.358695
N6	C17	1.148528
C7	C11	1.509747
C7	C8	1.494397
C7	C9	1.522889
C7	C10	1.509333
C8	C12	1.479790
C8	H29	1.087389
C8	C9	1.504370
C9	H30	1.083981
C9	C13	1.475185
C10	H33	1.091302
C10	H32	1.087003
C10	H31	1.091204
C11	H34	1.091855
C11	H36	1.090430
C11	H35	1.090734
C12	H37	1.083884
C12	C14	1.326051
C15	H38	1.095214
C15	C17	1.464829
C15	C16	1.512113
C16	C19	1.385871
C16	C18	1.387263
C18	H39	1.082971
C18	C20	1.387649
C19	H40	1.081921
C19	C21	1.385982
C20	C22	1.391262
C21	C22	1.385083
C21	H41	1.081426
C22	H42	1.081848
C23	C24	1.388376
C23	C25	1.385218
C24	H43	1.082347
C24	C26	1.385442
C25	H44	1.082016
C25	C27	1.387511
C26	H45	1.081788
C26	C28	1.387880
C27	H46	1.081640
C27	C28	1.386184
C28	H47	1.081488

Total SCF energy

	Value	Units
Total Energy	-2050.65908394	Eh
Nuclear Repulsion	2734.08806061	Eh
Electronic Energy	-4784.74714455	Eh
One Electron Energy	-8243.56497872	Eh
Two Electron Energy	3458.81783417	Eh
Potential Energy	-4095.20328072	Eh
Kinetic Energy	2044.54419678	Eh
Virial Ratio	2.00299083
Dispersion correction	-0.024848460	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.23961	4.29528	-0.94433
y	-38.47242	37.65500	-0.81742
z	22.77403	-20.98048	1.79355
μ [Debye]			5.55530

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65908394	Eh
Final Single Point Energy	-2050.6839324
Nuclear Repulsion	2734.08806061	Eh
Dispersion correction	-0.024848460	Eh

Report data

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