Cypermethrin_beta_CONF273_gas

Title:	Cypermethrin_beta_CONF273_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457077
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_beta_CONF273_gas
Cl	-3.703467	-1.189951	-2.228042
Cl	-4.813845	-3.826142	-1.855674
O	1.175116	-1.205976	-0.673954
O	2.081718	-2.971518	0.358950
O	2.433067	3.354210	1.807930
N	2.225219	0.696783	-3.160751
C	-1.192080	-1.819762	1.241590
C	-1.507086	-2.116834	-0.198153
C	-0.267257	-2.708501	0.433764
C	-0.793681	-0.408590	1.601979
C	-1.973741	-2.505707	2.336562
C	-2.603889	-3.015787	-0.588088
C	1.112665	-2.333334	0.054721
C	-3.573458	-2.711070	-1.442133
C	2.476743	-0.706153	-0.971602
C	3.012096	0.128313	0.166221
C	2.323856	0.075973	-2.199855
C	2.450804	1.375000	0.423436
C	4.022205	-0.371618	0.972137
C	2.908475	2.121017	1.499324
C	4.479535	0.391043	2.038616
C	3.927672	1.628513	2.309422
C	1.221907	3.746235	1.299182
C	0.049340	3.166879	1.763594
C	1.190103	4.748901	0.344772
C	-1.166838	3.600165	1.260147
C	-0.034226	5.180362	-0.146017
C	-1.212797	4.605780	0.304573
H	-1.334182	-1.288826	-0.875061
H	-0.316043	-3.758680	0.700680
H	-0.372257	0.147378	0.768821
H	-0.062314	-0.404060	2.412874
H	-1.673748	0.138835	1.943948
H	-2.918464	-1.989118	2.512954
H	-1.407274	-2.494500	3.268815
H	-2.204939	-3.545752	2.110025
H	-2.633363	-4.008483	-0.155648
H	3.163551	-1.531313	-1.181741
H	1.674280	1.765509	-0.223464
H	4.441486	-1.349541	0.779013
H	5.269879	0.010788	2.671551
H	4.279005	2.224207	3.141563
H	0.090473	2.389859	2.516504
H	2.115676	5.186981	-0.004656
H	-2.083429	3.151398	1.619526
H	-0.063045	5.964772	-0.890351
H	-2.164406	4.941447	-0.084329

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	1.717078
Cl2	C14	1.718418
O3	C13	1.343802
O3	C15	1.425710
O4	C13	1.199541
O5	C20	1.357209
O5	C23	1.370918
N6	C17	1.148240
C7	C10	1.509970
C7	C9	1.515829
C7	C11	1.510125
C7	C8	1.503443
C8	C9	1.512139
C8	C12	1.470763
C8	H29	1.083373
C9	H30	1.084666
C9	C13	1.479395
C10	H31	1.086670
C10	H32	1.092002
C10	H33	1.091391
C11	H35	1.090920
C11	H34	1.091091
C11	H36	1.089250
C12	H37	1.083198
C12	C14	1.327520
C15	C16	1.509165
C15	C17	1.464138
C15	H38	1.093962
C16	C19	1.385551
C16	C18	1.391200
C18	C20	1.386917
C18	H39	1.083497
C19	H40	1.081400
C19	C21	1.388589
C20	C22	1.391970
C21	H41	1.081593
C21	C22	1.381746
C22	H42	1.082010
C23	C25	1.384648
C23	C24	1.387892
C24	H43	1.082740
C24	C26	1.385743
C25	C27	1.387809
C25	H44	1.081989
C26	H45	1.081982
C26	C28	1.387983
C27	H46	1.081741
C27	C28	1.386436
C28	H47	1.081424

Total SCF energy

	Value	Units
Total Energy	-2050.65831461	Eh
Nuclear Repulsion	2822.35177083	Eh
Electronic Energy	-4873.01008544	Eh
One Electron Energy	-8419.77306533	Eh
Two Electron Energy	3546.76297989	Eh
Potential Energy	-4095.19343788	Eh
Kinetic Energy	2044.53512326	Eh
Virial Ratio	2.00299491
Dispersion correction	-0.026833318	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.00542	-15.30964	-0.30422
y	13.05114	-13.04936	0.00178
z	24.98972	-23.40251	1.58721
μ [Debye]			4.10781

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65831461	Eh
Final Single Point Energy	-2050.68514793
Nuclear Repulsion	2822.35177083	Eh
Dispersion correction	-0.026833318	Eh

Report data

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