Cypermethrin_zeta_CONF60_gas

Title:	Cypermethrin_zeta_CONF60_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421165
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H19Cl2NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cypermethrin_zeta_CONF60_gas
Cl	-3.075738	4.213694	1.806979
Cl	-3.806226	5.612510	-0.611116
O	1.815980	0.902063	-1.367745
O	1.416476	1.505098	0.748619
O	1.304113	-4.116690	-0.638595
N	4.480175	0.074955	-3.145091
C	-1.533578	1.043456	-0.359890
C	-1.264234	2.484174	-0.027934
C	-0.298934	1.737286	-0.908750
C	-1.410864	0.023800	0.744943
C	-2.610243	0.707853	-1.363242
C	-2.079279	3.569878	-0.599834
C	1.039703	1.396317	-0.384346
C	-2.879294	4.357765	0.107381
C	3.080622	0.396906	-0.962973
C	2.954691	-0.913158	-0.221028
C	3.850022	0.222850	-2.196705
C	2.173506	-1.930513	-0.756566
C	3.597165	-1.091951	0.992198
C	2.046117	-3.124660	-0.069751
C	3.473181	-2.299197	1.665384
C	2.699522	-3.319461	1.141919
C	0.226367	-4.621759	0.027361
C	-0.435105	-3.937952	1.040385
C	-0.222995	-5.869571	-0.386576
C	-1.545284	-4.518518	1.637973
C	-1.335234	-6.431436	0.216150
C	-2.001601	-5.762589	1.233865
H	-0.911595	2.655387	0.983619
H	-0.324935	1.944386	-1.973475
H	-2.371354	-0.079281	1.252150
H	-0.669913	0.293767	1.493935
H	-1.146105	-0.954785	0.339112
H	-3.590122	0.709385	-0.883448
H	-2.445273	-0.286560	-1.779947
H	-2.652593	1.409770	-2.195445
H	-2.037875	3.746665	-1.667700
H	3.606096	1.124885	-0.335802
H	1.663627	-1.807161	-1.704291
H	4.185981	-0.290687	1.419125
H	3.978848	-2.442950	2.610491
H	2.599384	-4.260548	1.667298
H	-0.096558	-2.963889	1.368426
H	0.301287	-6.387793	-1.178685
H	-2.057157	-3.982804	2.426595
H	-1.680542	-7.403300	-0.110842
H	-2.867616	-6.206864	1.704923

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	1.716968
Cl2	C14	1.717506
O3	C13	1.346836
O3	C15	1.420684
O4	C13	1.198917
O5	C23	1.363865
O5	C20	1.363186
N6	C17	1.148217
C7	C8	1.502800
C7	C11	1.509487
C7	C10	1.508447
C7	C9	1.518879
C8	C12	1.473133
C8	H29	1.084854
C8	C9	1.505152
C9	H30	1.084991
C9	C13	1.477568
C10	H32	1.087603
C10	H33	1.091982
C10	H31	1.091066
C11	H36	1.089515
C11	H34	1.091040
C11	H35	1.090741
C12	C14	1.327005
C12	H37	1.083192
C15	C17	1.464366
C15	C16	1.510830
C15	H38	1.095180
C16	C19	1.384434
C16	C18	1.389986
C18	H39	1.083224
C18	C20	1.383449
C19	H40	1.082125
C19	C21	1.387802
C20	C22	1.390334
C21	C22	1.383294
C21	H41	1.081476
C22	H42	1.082449
C23	C25	1.389354
C23	C24	1.389732
C24	C26	1.388044
C24	H43	1.082138
C25	H44	1.082064
C25	C27	1.384213
C26	H45	1.082094
C26	C28	1.385367
C27	H46	1.081980
C27	C28	1.388217
C28	H47	1.081322

Total SCF energy

	Value	Units
Total Energy	-2050.65963836	Eh
Nuclear Repulsion	2751.53695651	Eh
Electronic Energy	-4802.19659487	Eh
One Electron Energy	-8278.00141832	Eh
Two Electron Energy	3475.80482345	Eh
Potential Energy	-4095.19960624	Eh
Kinetic Energy	2044.53996788	Eh
Virial Ratio	2.00299318
Dispersion correction	-0.025383502	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.12189	-5.01133	-0.88945
y	-35.44569	34.75241	-0.69329
z	2.00111	-1.07514	0.92596
μ [Debye]			3.70891

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65963836	Eh
Final Single Point Energy	-2050.68502187
Nuclear Repulsion	2751.53695651	Eh
Dispersion correction	-0.025383502	Eh

Report data

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