Cypermethrin_CONF10_gas

Title:	Cypermethrin_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456599
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_CONF10_gas
Cl	-2.361572	-0.025635	1.017307
Cl	-4.132172	-0.253189	-1.244127
O	1.766212	-1.723049	0.501622
O	2.638751	-2.218531	-1.497083
O	0.585055	2.982354	-1.024298
N	2.875590	-0.582174	3.398231
C	-0.376775	-3.857180	-0.363535
C	-0.853280	-2.440893	-0.240438
C	0.364154	-2.753452	-1.088945
C	0.219340	-4.503881	0.863423
C	-1.123542	-4.833128	-1.240579
C	-2.059659	-1.907064	-0.883424
C	1.706495	-2.232800	-0.746771
C	-2.754156	-0.872434	-0.422981
C	2.911126	-0.950217	0.811153
C	2.903158	0.384565	0.098148
C	2.875927	-0.756199	2.263111
C	1.708247	1.072700	-0.071980
C	4.094807	0.906185	-0.378631
C	1.718361	2.291291	-0.738220
C	4.092921	2.131229	-1.027342
C	2.911266	2.826713	-1.209474
C	-0.451235	3.063758	-0.137565
C	-0.258635	3.181030	1.232694
C	-1.729827	3.100200	-0.676089
C	-1.361854	3.339516	2.058916
C	-2.820132	3.272781	0.160418
C	-2.642729	3.392827	1.530550
H	-0.624264	-1.987534	0.715380
H	0.220993	-2.756659	-2.163833
H	0.714721	-3.794379	1.522635
H	0.946802	-5.267189	0.581625
H	-0.565970	-4.993187	1.441667
H	-1.979289	-5.249344	-0.706727
H	-0.473052	-5.661116	-1.525662
H	-1.493286	-4.383830	-2.161782
H	-2.398885	-2.351987	-1.810540
H	3.830034	-1.492316	0.562883
H	0.773856	0.663874	0.294569
H	5.018896	0.355993	-0.256967
H	5.019100	2.543824	-1.403651
H	2.898968	3.777391	-1.725637
H	0.737015	3.160589	1.656850
H	-1.860725	3.000263	-1.745369
H	-1.210451	3.432734	3.126283
H	-3.815176	3.297503	-0.262974
H	-3.495943	3.519919	2.182644

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	1.716281
Cl2	C14	1.719498
O3	C13	1.349777
O3	C15	1.415594
O4	C13	1.196776
O5	C20	1.357863
O5	C23	1.366316
N6	C17	1.148382
C7	C10	1.509636
C7	C8	1.499359
C7	C11	1.509749
C7	C9	1.514401
C8	H29	1.082391
C8	C12	1.467568
C8	C9	1.516510
C9	C13	1.479879
C9	H30	1.084384
C10	H31	1.087822
C10	H32	1.091444
C10	H33	1.091100
C11	H34	1.091117
C11	H36	1.089584
C11	H35	1.090859
C12	H37	1.082855
C12	C14	1.328455
C15	H38	1.095400
C15	C17	1.465286
C15	C16	1.513302
C16	C18	1.389347
C16	C19	1.385436
C18	C20	1.388864
C18	H39	1.083782
C19	H40	1.082337
C19	C21	1.386204
C20	C22	1.389885
C21	C22	1.383177
C21	H41	1.081504
C22	H42	1.081834
C23	C25	1.387852
C23	C24	1.388689
C24	C26	1.387391
C24	H43	1.082426
C25	H44	1.081888
C25	C27	1.385025
C26	H45	1.082074
C26	C28	1.386598
C27	H46	1.081658
C27	C28	1.386775
C28	H47	1.081366

Total SCF energy

	Value	Units
Total Energy	-2050.65603448	Eh
Nuclear Repulsion	2953.05162964	Eh
Electronic Energy	-5003.70766413	Eh
One Electron Energy	-8681.59916104	Eh
Two Electron Energy	3677.89149691	Eh
Potential Energy	-4095.19792107	Eh
Kinetic Energy	2044.54188659	Eh
Virial Ratio	2.00299047
Dispersion correction	-0.028850946	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.86864	-11.22735	-0.35871
y	-12.90139	12.26669	-0.63470
z	-1.39315	0.56847	-0.82467
μ [Debye]			2.79782

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65603448	Eh
Final Single Point Energy	-2050.68488543
Nuclear Repulsion	2953.05162964	Eh
Dispersion correction	-0.028850946	Eh

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