Cypermethrin_beta_CONF74_gas

Title:	Cypermethrin_beta_CONF74_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457137
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_CONF74_gas
Cl	-3.649002	-0.077361	-1.708465
Cl	-3.891037	-2.131605	-3.717305
O	1.738330	-1.858050	0.298962
O	0.177333	-0.715808	1.424057
O	1.793362	3.890076	0.291880
N	5.021362	-2.125060	0.430816
C	-1.595490	-3.230364	0.855694
C	-1.876574	-2.183703	-0.178506
C	-0.441885	-2.610555	0.095108
C	-1.854768	-2.877588	2.300303
C	-1.871378	-4.684294	0.551319
C	-2.475857	-2.492401	-1.481689
C	0.475788	-1.619624	0.692020
C	-3.235092	-1.670943	-2.196968
C	2.723264	-0.916645	0.717776
C	2.655357	0.350246	-0.099562
C	4.005898	-1.602500	0.551273
C	2.274935	1.531193	0.519333
C	2.918766	0.316107	-1.462317
C	2.141574	2.689464	-0.236540
C	2.795386	1.480300	-2.202657
C	2.402291	2.663557	-1.600645
C	1.097492	3.964266	1.467535
C	1.554579	4.861276	2.420461
C	-0.055470	3.221342	1.689181
C	0.848430	5.019840	3.603241
C	-0.743937	3.380741	2.881303
C	-0.298366	4.277868	3.841360
H	-2.125707	-1.209670	0.226406
H	0.019156	-3.252987	-0.646204
H	-1.717364	-1.821262	2.512840
H	-1.195064	-3.442548	2.960886
H	-2.881916	-3.140058	2.557746
H	-2.930394	-4.910456	0.684346
H	-1.306599	-5.323011	1.231477
H	-1.594398	-4.974328	-0.461669
H	-2.285996	-3.466717	-1.914197
H	2.603196	-0.681929	1.780271
H	2.065556	1.537236	1.580815
H	3.222339	-0.605191	-1.942825
H	3.000406	1.467642	-3.264497
H	2.298138	3.572083	-2.178839
H	2.452851	5.432986	2.228053
H	-0.410993	2.519079	0.946125
H	1.203943	5.723235	4.344472
H	-1.638632	2.798258	3.055828
H	-0.843474	4.398394	4.767648

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	1.717399
Cl2	C14	1.718691
O3	C13	1.343635
O3	C15	1.425392
O4	C13	1.200765
O5	C23	1.368175
O5	C20	1.357184
N6	C17	1.148367
C7	C8	1.498024
C7	C10	1.509494
C7	C11	1.510851
C7	C9	1.514417
C8	H29	1.083864
C8	C12	1.467215
C8	C9	1.521644
C9	H30	1.083892
C9	C13	1.476608
C10	H33	1.090963
C10	H32	1.091219
C10	H31	1.086221
C11	H34	1.091036
C11	H36	1.089487
C11	H35	1.090665
C12	H37	1.082775
C12	C14	1.327726
C15	H38	1.094716
C15	C17	1.463991
C15	C16	1.509194
C16	C19	1.388399
C16	C18	1.386502
C18	C20	1.389504
C18	H39	1.081952
C19	C21	1.385161
C19	H40	1.082513
C20	C22	1.389038
C21	C22	1.384572
C21	H41	1.081526
C22	H42	1.081931
C23	C24	1.386226
C23	C25	1.389383
C24	H43	1.082019
C24	C26	1.386635
C25	C27	1.385839
C25	H44	1.082452
C26	H45	1.081932
C26	C28	1.386493
C27	C28	1.387472
C27	H46	1.081769
C28	H47	1.081517

Total SCF energy

	Value	Units
Total Energy	-2050.66124611	Eh
Nuclear Repulsion	2777.89416497	Eh
Electronic Energy	-4828.55541108	Eh
One Electron Energy	-8331.07290984	Eh
Two Electron Energy	3502.51749876	Eh
Potential Energy	-4095.19826886	Eh
Kinetic Energy	2044.53702275	Eh
Virial Ratio	2.00299541
Dispersion correction	-0.023788981	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.34792	-9.48299	-1.13507
y	-3.02550	2.81747	-0.20803
z	24.00694	-23.57839	0.42855
μ [Debye]			3.12890

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66124611	Eh
Final Single Point Energy	-2050.6850351
Nuclear Repulsion	2777.89416497	Eh
Dispersion correction	-0.023788981	Eh

Report data

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