Cypermethrin_zeta_CONF31_gas

Title:	Cypermethrin_zeta_CONF31_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457965
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_CONF31_gas
Cl	-2.858815	4.780487	0.760905
Cl	-3.829996	5.049344	-1.942184
O	1.641545	0.543036	-0.886838
O	0.896382	1.358228	1.069160
O	1.279402	-4.318368	0.253290
N	4.687181	1.422641	-1.887351
C	-1.849195	0.540646	-0.267649
C	-1.689434	2.032161	-0.235455
C	-0.580315	1.175763	-0.808270
C	-1.834258	-0.203428	1.044443
C	-2.756300	-0.100251	-1.290840
C	-2.438547	2.916893	-1.136686
C	0.695940	1.065357	-0.075467
C	-2.963934	4.090618	-0.807946
C	2.918673	0.277416	-0.341025
C	3.157624	-1.215443	-0.210161
C	3.901497	0.914984	-1.221315
C	2.079895	-2.072574	-0.042810
C	4.453245	-1.716935	-0.198419
C	2.305662	-3.430672	0.141947
C	4.662731	-3.075094	-0.021678
C	3.595298	-3.939150	0.155251
C	0.182972	-4.008816	1.005818
C	0.289794	-3.413244	2.256978
C	-1.057915	-4.373779	0.502981
C	-0.857089	-3.193792	3.004236
C	-2.195821	-4.154914	1.264969
C	-2.102143	-3.563689	2.516130
H	-1.473620	2.440730	0.745069
H	-0.478330	1.154290	-1.887431
H	-1.233939	0.284158	1.808402
H	-1.456784	-1.219085	0.912879
H	-2.852481	-0.286403	1.427449
H	-2.499826	-1.153780	-1.410528
H	-2.694038	0.361767	-2.275259
H	-3.795844	-0.045979	-0.963844
H	-2.578994	2.600595	-2.162750
H	3.007721	0.742710	0.647513
H	1.062313	-1.706886	-0.070107
H	5.300769	-1.058904	-0.340479
H	5.671691	-3.464466	-0.020252
H	3.752013	-5.000642	0.292235
H	1.257993	-3.132391	2.651222
H	-1.121961	-4.839523	-0.471721
H	-0.772219	-2.733746	3.979724
H	-3.161291	-4.446819	0.873261
H	-2.991686	-3.391898	3.106610

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	1.717051
Cl2	C14	1.719219
O3	C15	1.414044
O3	C13	1.351041
O4	C13	1.198383
O5	C23	1.365386
O5	C20	1.361474
N6	C17	1.148311
C7	C11	1.510135
C7	C8	1.500392
C7	C10	1.508461
C7	C9	1.518454
C8	H29	1.083943
C8	C12	1.468379
C8	C9	1.513829
C9	H30	1.084182
C9	C13	1.475810
C10	H33	1.091035
C10	H32	1.091492
C10	H31	1.087086
C11	H35	1.089228
C11	H36	1.091111
C11	H34	1.090884
C12	C14	1.327302
C12	H37	1.082856
C15	H38	1.096191
C15	C16	1.517515
C15	C17	1.465383
C16	C19	1.389340
C16	C18	1.387148
C18	H39	1.081640
C18	C20	1.389077
C19	C21	1.385539
C19	H40	1.082351
C20	C22	1.386322
C21	C22	1.384670
C21	H41	1.081486
C22	H42	1.081707
C23	C24	1.389791
C23	C25	1.387748
C24	H43	1.082458
C24	C26	1.386324
C25	H44	1.082157
C25	C27	1.386852
C26	H45	1.081860
C26	C28	1.387527
C27	C28	1.386985
C27	H46	1.082024
C28	H47	1.081418

Total SCF energy

	Value	Units
Total Energy	-2050.66047521	Eh
Nuclear Repulsion	2787.86507390	Eh
Electronic Energy	-4838.52554911	Eh
One Electron Energy	-8350.52482117	Eh
Two Electron Energy	3511.99927206	Eh
Potential Energy	-4095.18091282	Eh
Kinetic Energy	2044.52043760	Eh
Virial Ratio	2.00300317
Dispersion correction	-0.026489411	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.25597	-4.28455	-1.02858
y	-36.54227	34.98094	-1.56133
z	7.69303	-7.13193	0.56110
μ [Debye]			4.96175

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66047521	Eh
Final Single Point Energy	-2050.68696463
Nuclear Repulsion	2787.8650739	Eh
Dispersion correction	-0.026489411	Eh

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