Cypermethrin_zeta_CONF121_gas

Title:	Cypermethrin_zeta_CONF121_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457896
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_CONF121_gas
Cl	-3.691772	4.240438	-2.572036
Cl	-3.521249	6.520090	-0.812714
O	0.184837	0.772116	1.141077
O	-0.726479	0.407288	-0.869797
O	2.112355	-4.680386	-0.539817
N	0.316210	-0.938640	3.976224
C	0.496231	3.268619	-1.416052
C	-0.989602	3.354929	-1.226998
C	-0.145518	2.634123	-0.196707
C	1.012671	2.409367	-2.544401
C	1.357856	4.481209	-1.153668
C	-1.662659	4.601904	-0.840564
C	-0.279764	1.170145	-0.061137
C	-2.803652	5.052670	-1.347502
C	0.174765	-0.621449	1.386092
C	1.330299	-1.342591	0.727073
C	0.255694	-0.774486	2.841228
C	1.165934	-2.673657	0.380842
C	2.544412	-0.704277	0.514892
C	2.229931	-3.378477	-0.167407
C	3.586910	-1.408941	-0.066243
C	3.441842	-2.745553	-0.400949
C	1.476343	-5.566120	0.285462
C	0.727138	-6.565133	-0.318286
C	1.606135	-5.517732	1.668246
C	0.106204	-7.522803	0.468343
C	0.969238	-6.475541	2.442052
C	0.218608	-7.480554	1.850063
H	-1.562444	2.697023	-1.870516
H	0.033362	3.152703	0.738652
H	2.000169	2.009465	-2.306534
H	1.109976	3.014968	-3.446686
H	0.360130	1.571818	-2.776584
H	2.389899	4.178417	-0.971192
H	1.035743	5.061983	-0.290215
H	1.354022	5.145813	-2.018906
H	-1.205700	5.211440	-0.070857
H	-0.768948	-1.066141	1.051412
H	0.212780	-3.165532	0.535982
H	2.682798	0.330530	0.797100
H	4.533755	-0.916859	-0.243607
H	4.259012	-3.301959	-0.840231
H	0.639679	-6.589002	-1.396486
H	2.197990	-4.745402	2.142482
H	-0.475588	-8.302441	-0.005200
H	1.069202	-6.434932	3.518572
H	-0.272795	-8.225333	2.461057

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	1.716963
Cl2	C14	1.718798
O3	C13	1.348925
O3	C15	1.414976
O4	C13	1.198097
O5	C23	1.367524
O5	C20	1.359221
N6	C17	1.148401
C7	C8	1.500297
C7	C9	1.516980
C7	C10	1.509369
C7	C11	1.510502
C8	C9	1.514443
C8	C12	1.468769
C8	H29	1.084022
C9	C13	1.476358
C9	H30	1.084352
C10	H32	1.091027
C10	H31	1.091629
C10	H33	1.086833
C11	H34	1.090914
C11	H36	1.091032
C11	H35	1.089315
C12	H37	1.082956
C12	C14	1.327419
C15	C17	1.465398
C15	H38	1.095608
C15	C16	1.513146
C16	C19	1.387997
C16	C18	1.385146
C18	C20	1.389042
C18	H39	1.083749
C19	C21	1.386027
C19	H40	1.081489
C20	C22	1.387034
C21	H41	1.081720
C21	C22	1.385498
C22	H42	1.081815
C23	C25	1.389705
C23	C24	1.387028
C24	H43	1.082005
C24	C26	1.386173
C25	H44	1.082444
C25	C27	1.386294
C26	H45	1.081924
C26	C28	1.386928
C27	H46	1.081914
C27	C28	1.387064
C28	H47	1.081428

Total SCF energy

	Value	Units
Total Energy	-2050.66033508	Eh
Nuclear Repulsion	2665.87653628	Eh
Electronic Energy	-4716.53687136	Eh
One Electron Energy	-8106.88269400	Eh
Two Electron Energy	3390.34582263	Eh
Potential Energy	-4095.19349756	Eh
Kinetic Energy	2044.53316248	Eh
Virial Ratio	2.00299686
Dispersion correction	-0.023335853	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.24867	-27.31884	0.92983
y	-23.93785	24.14134	0.20349
z	1.32678	-2.10989	-0.78310
μ [Debye]			3.13296

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66033508	Eh
Final Single Point Energy	-2050.68367093
Nuclear Repulsion	2665.87653628	Eh
Dispersion correction	-0.023335853	Eh

Report data

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