Cypermethrin_theta_CONF30_gas

Title:	Cypermethrin_theta_CONF30_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457575
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_CONF30_gas
Cl	3.828123	-3.232890	1.477739
Cl	3.495864	-5.716487	0.052185
O	-1.924441	-1.094901	-0.122657
O	-0.147539	-0.155150	0.862256
O	-1.753602	4.517079	0.015124
N	-5.021350	-1.562472	0.921687
C	1.304343	-1.319728	-1.668387
C	1.598025	-2.147896	-0.452544
C	0.160890	-1.833612	-0.814033
C	1.693345	0.138499	-1.637725
C	1.431914	-1.933422	-3.042917
C	2.072802	-3.534410	-0.541398
C	-0.605798	-0.933075	0.070551
C	3.007987	-4.078018	0.228201
C	-2.790789	-0.237491	0.619397
C	-2.991494	1.073782	-0.099705
C	-4.039985	-0.983847	0.776847
C	-2.279213	2.186340	0.326314
C	-3.830746	1.154761	-1.204236
C	-2.400899	3.384765	-0.366743
C	-3.956417	2.359693	-1.875246
C	-3.240846	3.474126	-1.468003
C	-0.499095	4.436274	0.555304
C	-0.230039	5.216535	1.669112
C	0.494086	3.648146	-0.012422
C	1.044454	5.209423	2.215741
C	1.760130	3.642654	0.550477
C	2.042529	4.421004	1.663810
H	1.971928	-1.583593	0.394020
H	-0.423396	-2.631792	-1.257946
H	1.036120	0.726216	-2.282143
H	2.711195	0.250803	-2.014911
H	1.659598	0.566872	-0.638779
H	0.865568	-1.350631	-3.770487
H	1.062330	-2.956799	-3.093755
H	2.475294	-1.942158	-3.361903
H	1.630441	-4.181402	-1.288555
H	-2.383804	-0.056427	1.618770
H	-1.624089	2.113761	1.184812
H	-4.393116	0.290249	-1.533244
H	-4.613836	2.433092	-2.730972
H	-3.332320	4.415635	-1.993254
H	-1.015251	5.825935	2.096680
H	0.284248	3.042366	-0.884605
H	1.253139	5.819720	3.084342
H	2.532561	3.026327	0.109390
H	3.033203	4.413025	2.097326

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	1.717035
Cl2	C14	1.718600
O3	C13	1.342511
O3	C15	1.427009
O4	C13	1.200819
O5	C23	1.368251
O5	C20	1.359026
N6	C17	1.148418
C7	C10	1.509533
C7	C11	1.510704
C7	C8	1.500129
C7	C9	1.517064
C8	C12	1.468240
C8	H29	1.083934
C8	C9	1.514862
C9	C13	1.476911
C9	H30	1.084223
C10	H33	1.087444
C10	H32	1.091284
C10	H31	1.092076
C11	H36	1.091087
C11	H34	1.090757
C11	H35	1.089255
C12	C14	1.327540
C12	H37	1.082832
C15	H38	1.094151
C15	C17	1.463670
C15	C16	1.508916
C16	C19	1.389565
C16	C18	1.388028
C18	H39	1.082347
C18	C20	1.389733
C19	C21	1.384886
C19	H40	1.082537
C20	C22	1.387901
C21	H41	1.081598
C21	C22	1.385586
C22	H42	1.081987
C23	C24	1.386278
C23	C25	1.389197
C24	H43	1.082008
C24	C26	1.386790
C25	H44	1.082453
C25	C27	1.385551
C26	H45	1.081887
C26	C28	1.386501
C27	H46	1.082158
C27	C28	1.387476
C28	H47	1.081404

Total SCF energy

	Value	Units
Total Energy	-2050.66139045	Eh
Nuclear Repulsion	2768.75647298	Eh
Electronic Energy	-4819.41786343	Eh
One Electron Energy	-8312.55785557	Eh
Two Electron Energy	3493.13999214	Eh
Potential Energy	-4095.19456911	Eh
Kinetic Energy	2044.53317866	Eh
Virial Ratio	2.00299736
Dispersion correction	-0.025177667	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.63442	8.59135	0.95693
y	28.71359	-27.93020	0.78339
z	-15.81115	14.67433	-1.13682
μ [Debye]			4.26976

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66139045	Eh
Final Single Point Energy	-2050.68656812
Nuclear Repulsion	2768.75647298	Eh
Dispersion correction	-0.025177667	Eh

Report data

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