Cypermethrin_theta_CONF3_gas

Title:	Cypermethrin_theta_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457574
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_CONF3_gas
Cl	1.974477	0.162165	-1.876746
Cl	4.543706	-0.233843	-0.630044
O	-1.736880	-1.618451	-0.192672
O	-1.893495	-1.475913	2.033256
O	-0.881749	3.344204	-0.213036
N	-3.822148	-1.622520	-2.748869
C	0.605978	-3.548076	0.468692
C	1.041922	-2.247708	-0.132010
C	0.140367	-2.245736	1.090460
C	-0.343657	-4.414643	-0.324180
C	1.571636	-4.356181	1.303288
C	2.419214	-1.742366	-0.033348
C	-1.251899	-1.748803	1.059358
C	2.904852	-0.736308	-0.750431
C	-3.035093	-1.070564	-0.318838
C	-3.065571	0.423409	-0.078608
C	-3.460461	-1.384599	-1.685271
C	-1.934218	1.189910	-0.303067
C	-4.242935	1.014678	0.357246
C	-1.973444	2.552657	-0.036037
C	-4.283203	2.382733	0.568514
C	-3.147564	3.155994	0.388294
C	0.333913	2.947841	0.269429
C	0.474874	2.132417	1.386423
C	1.452690	3.442510	-0.385445
C	1.747627	1.803571	1.827897
C	2.716519	3.111799	0.074255
C	2.872663	2.288522	1.179484
H	0.538928	-1.991035	-1.056701
H	0.610059	-2.009165	2.038329
H	-0.987544	-4.993058	0.340620
H	0.226016	-5.122731	-0.927782
H	-0.978341	-3.850399	-1.002909
H	2.230345	-4.947906	0.665541
H	1.024992	-5.046402	1.947029
H	2.196159	-3.743314	1.952687
H	3.102488	-2.219194	0.657963
H	-3.730606	-1.558928	0.372990
H	-1.016410	0.740143	-0.661908
H	-5.123792	0.411266	0.537304
H	-5.199313	2.849082	0.904635
H	-3.161689	4.220236	0.581684
H	-0.390972	1.754792	1.914739
H	1.325458	4.078079	-1.251872
H	1.854008	1.168303	2.697492
H	3.585970	3.494307	-0.443439
H	3.860937	2.025800	1.529556

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	1.715062
Cl2	C14	1.718373
O3	C13	1.348991
O3	C15	1.414728
O4	C13	1.197744
O5	C20	1.360027
O5	C23	1.366642
N6	C17	1.148331
C7	C8	1.497280
C7	C11	1.510655
C7	C9	1.516403
C7	C10	1.510427
C8	C12	1.470387
C8	H29	1.083484
C8	C9	1.518960
C9	C13	1.478619
C9	H30	1.083989
C10	H32	1.090986
C10	H33	1.087138
C10	H31	1.091381
C11	H36	1.089658
C11	H34	1.091218
C11	H35	1.090700
C12	H37	1.082654
C12	C14	1.327481
C15	C17	1.465160
C15	H38	1.095839
C15	C16	1.513471
C16	C19	1.387715
C16	C18	1.384870
C18	H39	1.083249
C18	C20	1.389217
C19	H40	1.082791
C19	C21	1.384857
C20	C22	1.386589
C21	H41	1.081534
C21	C22	1.385672
C22	H42	1.081763
C23	C24	1.390130
C23	C25	1.387523
C24	C26	1.386701
C24	H43	1.082316
C25	H44	1.082050
C25	C27	1.384903
C26	H45	1.082163
C26	C28	1.386118
C27	H46	1.081788
C27	C28	1.386974
C28	H47	1.080860

Total SCF energy

	Value	Units
Total Energy	-2050.65641898	Eh
Nuclear Repulsion	2983.54469638	Eh
Electronic Energy	-5034.20111536	Eh
One Electron Energy	-8742.37295916	Eh
Two Electron Energy	3708.17184380	Eh
Potential Energy	-4095.19786340	Eh
Kinetic Energy	2044.54144442	Eh
Virial Ratio	2.00299088
Dispersion correction	-0.030757312	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.00523	9.65660	0.65137
y	-13.71293	13.16758	-0.54535
z	14.20548	-13.05224	1.15324
μ [Debye]			3.64076

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65641898	Eh
Final Single Point Energy	-2050.68717629
Nuclear Repulsion	2983.54469638	Eh
Dispersion correction	-0.030757312	Eh

Report data

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