Cypermethrin_theta_CONF51_gas

Title:	Cypermethrin_theta_CONF51_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457607
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_CONF51_gas
Cl	4.299056	-2.603219	0.761141
Cl	3.895286	-5.449346	0.523900
O	-1.928431	-1.255898	0.490842
O	-0.031369	-0.071242	0.575557
O	-1.840848	4.419945	-0.476070
N	-4.878933	-1.143144	1.973824
C	0.673878	-2.063352	-1.782077
C	1.450633	-2.369850	-0.534980
C	-0.053406	-2.228917	-0.461563
C	0.841463	-0.695244	-2.397265
C	0.436769	-3.147827	-2.806133
C	2.064603	-3.679927	-0.286912
C	-0.620565	-1.065048	0.250023
C	3.258653	-3.874480	0.259338
C	-2.623293	-0.166071	1.090074
C	-2.857843	0.951171	0.102420
C	-3.884399	-0.728090	1.577500
C	-2.242759	2.174569	0.313187
C	-3.638332	0.734452	-1.025556
C	-2.398568	3.191114	-0.621151
C	-3.798750	1.760606	-1.942367
C	-3.177974	2.984079	-1.751557
C	-0.698104	4.575795	0.261428
C	-0.678698	5.589898	1.205816
C	0.424841	3.787423	0.043976
C	0.478558	5.822154	1.933969
C	1.570630	4.022901	0.786880
C	1.604516	5.038986	1.731360
H	1.991094	-1.524031	-0.126302
H	-0.635998	-3.138762	-0.368062
H	-0.068133	-0.390722	-2.918514
H	1.650274	-0.720282	-3.129099
H	1.081880	0.072582	-1.665815
H	1.311097	-3.266187	-3.448068
H	-0.410557	-2.887320	-3.441884
H	0.218719	-4.118237	-2.361665
H	1.508369	-4.568983	-0.556933
H	-2.068217	0.212651	1.954526
H	-1.628147	2.323549	1.191294
H	-4.123224	-0.220067	-1.185513
H	-4.409454	1.606237	-2.821683
H	-3.295000	3.783835	-2.470886
H	-1.563770	6.192882	1.360229
H	0.405399	2.991761	-0.689785
H	0.494156	6.616167	2.668659
H	2.443354	3.405156	0.622910
H	2.503377	5.218461	2.305261

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	1.717658
Cl2	C14	1.719156
O3	C13	1.343477
O3	C15	1.424653
O4	C13	1.200323
O5	C23	1.368962
O5	C20	1.357249
N6	C17	1.148234
C7	C9	1.516612
C7	C8	1.500847
C7	C11	1.510297
C7	C10	1.509391
C8	C9	1.512410
C8	H29	1.083755
C8	C12	1.467923
C9	C13	1.477368
C9	H30	1.084423
C10	H32	1.091047
C10	H33	1.087371
C10	H31	1.091695
C11	H36	1.089400
C11	H34	1.091118
C11	H35	1.090873
C12	C14	1.327402
C12	H37	1.082926
C15	C16	1.509538
C15	H38	1.094905
C15	C17	1.464185
C16	C18	1.385444
C16	C19	1.388690
C18	H39	1.082134
C18	C20	1.389470
C19	H40	1.082503
C19	C21	1.385377
C20	C22	1.388580
C21	H41	1.081659
C21	C22	1.385156
C22	H42	1.082007
C23	C24	1.385875
C23	C25	1.389180
C24	H43	1.082028
C24	C26	1.386864
C25	H44	1.082525
C25	C27	1.385709
C26	H45	1.081882
C26	C28	1.386428
C27	H46	1.081731
C27	C28	1.387667
C28	H47	1.081446

Total SCF energy

	Value	Units
Total Energy	-2050.66100117	Eh
Nuclear Repulsion	2755.06969068	Eh
Electronic Energy	-4805.73069185	Eh
One Electron Energy	-8285.30048472	Eh
Two Electron Energy	3479.56979286	Eh
Potential Energy	-4095.20278265	Eh
Kinetic Energy	2044.54178147	Eh
Virial Ratio	2.00299295
Dispersion correction	-0.024507003	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.03347	15.73769	0.70422
y	21.45489	-21.14343	0.31146
z	-16.53872	15.35765	-1.18107
μ [Debye]			3.58373

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66100117	Eh
Final Single Point Energy	-2050.68550818
Nuclear Repulsion	2755.06969068	Eh
Dispersion correction	-0.024507003	Eh

Report data

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