Cypermethrin_CONF18_gas

Title:	Cypermethrin_CONF18_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456639
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_CONF18_gas
Cl	-2.546886	0.243753	-0.111749
Cl	-4.553971	-0.964558	-1.792053
O	1.554223	-1.588495	0.270877
O	2.361441	-2.226290	-1.714181
O	0.835738	3.468413	-0.534470
N	2.879932	-0.709964	3.156955
C	-0.472216	-3.868510	-0.179214
C	-1.082516	-2.509672	-0.329746
C	0.158129	-2.869465	-1.130418
C	0.177932	-4.215491	1.139663
C	-1.122636	-5.063348	-0.836283
C	-2.356566	-2.280927	-1.026443
C	1.465600	-2.213368	-0.919453
C	-3.053179	-1.152195	-0.973880
C	2.773351	-0.923583	0.553392
C	2.853117	0.445753	-0.078437
C	2.822733	-0.809887	2.014174
C	1.754960	1.294695	-0.012964
C	4.033529	0.855334	-0.674774
C	1.858695	2.576987	-0.533589
C	4.120516	2.136413	-1.200510
C	3.044452	3.000262	-1.126582
C	-0.172458	3.377671	0.385719
C	-1.474104	3.459811	-0.082413
C	0.086344	3.266652	1.746441
C	-2.526720	3.433490	0.820912
C	-0.974959	3.225158	2.636360
C	-2.283149	3.308036	2.179863
H	-0.899653	-1.839538	0.501663
H	0.005885	-3.092188	-2.180193
H	-0.550596	-4.710566	1.783454
H	0.550093	-3.349188	1.680216
H	1.009277	-4.907267	0.993007
H	-1.955154	-5.429532	-0.233089
H	-0.401798	-5.875867	-0.935496
H	-1.500421	-4.850905	-1.835964
H	-2.774030	-3.080768	-1.624863
H	3.627573	-1.526879	0.228936
H	0.829689	0.957144	0.437536
H	4.878445	0.181846	-0.735164
H	5.037467	2.465633	-1.670172
H	3.107207	4.002664	-1.528702
H	-1.656315	3.544345	-1.145455
H	1.104720	3.211102	2.109521
H	-3.542671	3.496117	0.454315
H	-0.774303	3.132539	3.695341
H	-3.106957	3.276104	2.879756

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	1.717054
Cl2	C14	1.719590
O3	C15	1.417108
O3	C13	1.347296
O4	C13	1.197619
O5	C20	1.356865
O5	C23	1.368006
N6	C17	1.148566
C7	C11	1.510769
C7	C8	1.497186
C7	C9	1.516646
C7	C10	1.510803
C8	H29	1.083402
C8	C12	1.470005
C8	C9	1.519778
C9	C13	1.477988
C9	H30	1.083887
C10	H33	1.091420
C10	H32	1.086822
C10	H31	1.091017
C11	H34	1.091339
C11	H36	1.089594
C11	H35	1.090705
C12	C14	1.327429
C12	H37	1.082649
C15	C17	1.466032
C15	H38	1.094958
C15	C16	1.510183
C16	C18	1.389582
C16	C19	1.384466
C18	C20	1.387834
C18	H39	1.083059
C19	H40	1.082181
C19	C21	1.387490
C20	C22	1.391698
C21	H41	1.081558
C21	C22	1.381888
C22	H42	1.081873
C23	C25	1.389557
C23	C24	1.385704
C24	H43	1.081853
C24	C26	1.387332
C25	H44	1.082591
C25	C27	1.385656
C26	H45	1.081884
C26	C28	1.386295
C27	C28	1.388027
C27	H46	1.081796
C28	H47	1.081448

Total SCF energy

	Value	Units
Total Energy	-2050.65791344	Eh
Nuclear Repulsion	2901.27622691	Eh
Electronic Energy	-4951.93414035	Eh
One Electron Energy	-8577.95693657	Eh
Two Electron Energy	3626.02279622	Eh
Potential Energy	-4095.20119213	Eh
Kinetic Energy	2044.54327870	Eh
Virial Ratio	2.00299071
Dispersion correction	-0.027023868	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.03007	-13.43164	-0.40157
y	-12.48053	11.84643	-0.63410
z	6.09907	-6.60551	-0.50645
μ [Debye]			2.30146

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65791344	Eh
Final Single Point Energy	-2050.6849373
Nuclear Repulsion	2901.27622691	Eh
Dispersion correction	-0.027023868	Eh

Report data

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