Cypermethrin_beta_CONF341_gas

Title:	Cypermethrin_beta_CONF341_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457108
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_CONF341_gas
Cl	-4.758040	-2.465075	0.286421
Cl	-5.115910	-2.762849	-2.563526
O	1.772591	-1.845586	-0.600758
O	0.433965	-1.568394	1.172255
O	2.053888	3.452996	1.727626
N	5.046451	-1.666803	-1.036941
C	-0.865126	-4.185470	-0.033036
C	-1.730450	-2.989399	-0.307121
C	-0.263593	-2.943272	-0.663576
C	-0.577105	-4.536502	1.405570
C	-0.972459	-5.396214	-0.928808
C	-2.724191	-2.983158	-1.391825
C	0.636854	-2.047869	0.091962
C	-4.023766	-2.764845	-1.236456
C	2.742536	-0.997702	-0.000291
C	2.449807	0.462001	-0.244953
C	4.025295	-1.381512	-0.595668
C	2.352730	1.324131	0.830662
C	2.283953	0.931439	-1.544377
C	2.106944	2.677106	0.615742
C	2.026357	2.274192	-1.744642
C	1.938973	3.157135	-0.675984
C	1.700848	4.771886	1.601616
C	2.693440	5.737349	1.557628
C	0.360752	5.124164	1.551911
C	2.336045	7.074760	1.467586
C	0.015175	6.463698	1.459605
C	0.999402	7.440753	1.414673
H	-1.998797	-2.416767	0.573952
H	-0.010566	-3.042606	-1.713538
H	0.380348	-5.053241	1.492678
H	-1.350066	-5.211424	1.775827
H	-0.553563	-3.669635	2.060789
H	-1.114269	-5.140481	-1.978150
H	-1.814844	-6.020150	-0.626742
H	-0.067055	-6.000567	-0.859215
H	-2.383374	-3.168518	-2.403162
H	2.804300	-1.186252	1.076205
H	2.462027	0.960500	1.844691
H	2.363128	0.259189	-2.388786
H	1.897441	2.652886	-2.749666
H	1.745354	4.205005	-0.860224
H	3.733467	5.441194	1.600551
H	-0.400404	4.355630	1.592274
H	3.107851	7.832268	1.436738
H	-1.029131	6.743992	1.424568
H	0.724818	8.484442	1.343742

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	1.717025
Cl2	C14	1.718691
O3	C13	1.345614
O3	C15	1.421359
O4	C13	1.199205
O5	C23	1.371126
O5	C20	1.356874
N6	C17	1.148422
C7	C8	1.501497
C7	C10	1.508564
C7	C11	1.509910
C7	C9	1.517392
C8	H29	1.084531
C8	C9	1.510251
C8	C12	1.471103
C9	C13	1.477630
C9	H30	1.084578
C10	H33	1.086888
C10	H31	1.091478
C10	H32	1.090907
C11	H35	1.090941
C11	H36	1.090799
C11	H34	1.089325
C12	C14	1.326912
C12	H37	1.083198
C15	C17	1.465351
C15	H38	1.094628
C15	C16	1.508735
C16	C18	1.381897
C16	C19	1.391540
C18	H39	1.082787
C18	C20	1.391813
C19	H40	1.082227
C19	C21	1.381828
C20	C22	1.388236
C21	H41	1.081712
C21	C22	1.388976
C22	H42	1.081418
C23	C24	1.385385
C23	C25	1.386516
C24	C26	1.387266
C24	H43	1.082223
C25	C27	1.386469
C25	H44	1.082420
C26	H45	1.081875
C26	C28	1.386854
C27	H46	1.081835
C27	C28	1.387573
C28	H47	1.081533

Total SCF energy

	Value	Units
Total Energy	-2050.66103069	Eh
Nuclear Repulsion	2657.17896594	Eh
Electronic Energy	-4707.83999663	Eh
One Electron Energy	-8089.71164448	Eh
Two Electron Energy	3381.87164785	Eh
Potential Energy	-4095.20035270	Eh
Kinetic Energy	2044.53932201	Eh
Virial Ratio	2.00299418
Dispersion correction	-0.022721291	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.03431	-21.81497	-0.78065
y	7.07973	-6.49657	0.58315
z	6.44743	-6.54949	-0.10206
μ [Debye]			2.49032

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66103069	Eh
Final Single Point Energy	-2050.68375198
Nuclear Repulsion	2657.17896594	Eh
Dispersion correction	-0.022721291	Eh

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