Cypermethrin_zeta_CONF352_gas

Title:	Cypermethrin_zeta_CONF352_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421190
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_CONF352_gas
Cl	0.851563	5.118896	-0.187402
Cl	-0.794805	7.252128	-1.219949
O	0.880465	1.019809	-0.716921
O	-0.269864	1.205249	1.193937
O	0.094664	-3.958343	2.013910
N	4.041217	0.262861	-1.330859
C	-2.485270	2.363362	-0.706936
C	-1.760850	3.474896	-0.024937
C	-0.965922	2.416524	-0.752069
C	-3.199084	1.331678	0.131026
C	-3.174716	2.648419	-2.020533
C	-1.789488	4.860331	-0.544094
C	-0.124118	1.499077	0.039177
C	-0.719149	5.638279	-0.638392
C	1.743243	0.072159	-0.102213
C	1.186546	-1.326840	-0.209087
C	3.024359	0.186593	-0.802957
C	0.896058	-2.039595	0.941444
C	0.961038	-1.888939	-1.461098
C	0.382538	-3.328305	0.845013
C	0.439613	-3.167167	-1.544583
C	0.146584	-3.895162	-0.400301
C	0.113053	-5.326251	2.063326
C	1.251723	-6.040958	1.713243
C	-1.019424	-5.979912	2.521523
C	1.245628	-7.422203	1.820969
C	-1.009793	-7.363081	2.632572
C	0.117231	-8.088628	2.278892
H	-1.711715	3.398122	1.058776
H	-0.544139	2.697777	-1.709867
H	-3.246358	0.374400	-0.390769
H	-4.224284	1.657732	0.315404
H	-2.725832	1.163709	1.094914
H	-4.179309	3.040502	-1.849459
H	-3.275065	1.733132	-2.605359
H	-2.634982	3.373122	-2.630713
H	-2.742971	5.283072	-0.838963
H	1.911209	0.327804	0.948634
H	1.055737	-1.602997	1.919335
H	1.196987	-1.337564	-2.362195
H	0.257623	-3.611923	-2.513687
H	-0.261827	-4.893553	-0.483995
H	2.135389	-5.521844	1.364165
H	-1.895258	-5.406071	2.794357
H	2.132381	-7.979853	1.550232
H	-1.892698	-7.873943	2.993215
H	0.119667	-9.166815	2.363423

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	1.714726
Cl2	C14	1.717102
O3	C13	1.345574
O3	C15	1.421370
O4	C13	1.200436
O5	C23	1.368924
O5	C20	1.358727
N6	C17	1.148258
C7	C8	1.491782
C7	C9	1.520948
C7	C11	1.510672
C7	C10	1.508669
C8	H29	1.087540
C8	C12	1.479789
C8	C9	1.510226
C9	C13	1.475267
C9	H30	1.083689
C10	H33	1.086858
C10	H31	1.091277
C10	H32	1.091486
C11	H36	1.090333
C11	H34	1.091880
C11	H35	1.090799
C12	H37	1.083876
C12	C14	1.326545
C15	C16	1.509481
C15	H38	1.094462
C15	C17	1.464717
C16	C18	1.384242
C16	C19	1.390806
C18	H39	1.082768
C18	C20	1.390602
C19	C21	1.383011
C19	H40	1.082433
C20	C22	1.388455
C21	H41	1.081707
C21	C22	1.387524
C22	H42	1.081938
C23	C24	1.389220
C23	C25	1.385540
C24	C26	1.385453
C24	H43	1.082682
C25	C27	1.387653
C25	H44	1.082043
C26	C28	1.388199
C26	H45	1.081944
C27	H46	1.081926
C27	C28	1.386251
C28	H47	1.081498

Total SCF energy

	Value	Units
Total Energy	-2050.65986561	Eh
Nuclear Repulsion	2692.01148318	Eh
Electronic Energy	-4742.67134879	Eh
One Electron Energy	-8159.51061977	Eh
Two Electron Energy	3416.83927098	Eh
Potential Energy	-4095.19506043	Eh
Kinetic Energy	2044.53519481	Eh
Virial Ratio	2.00299563
Dispersion correction	-0.023787742	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.01817	17.11832	-1.89985
y	-39.94849	38.86657	-1.08192
z	1.34901	-1.46407	-0.11506
μ [Debye]			5.56487

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65986561	Eh
Final Single Point Energy	-2050.68365335
Nuclear Repulsion	2692.01148318	Eh
Dispersion correction	-0.023787742	Eh

Report data

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