Cypermethrin_theta_CONF78_gas

Title:	Cypermethrin_theta_CONF78_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457627
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_theta_CONF78_gas
Cl	1.639246	-5.856722	0.453691
Cl	3.904770	-5.533519	-1.301939
O	-0.904746	-0.109548	-1.396530
O	-1.554808	-1.773659	-0.050289
O	-1.182674	3.840227	1.920357
N	-2.446968	1.929366	-3.500290
C	1.476633	-1.482998	0.810827
C	1.244441	-2.763379	0.058642
C	0.771163	-1.456820	-0.531927
C	0.698395	-1.258254	2.084383
C	2.859554	-0.877817	0.848786
C	2.343513	-3.483048	-0.599929
C	-0.677146	-1.178206	-0.609176
C	2.587858	-4.783051	-0.491543
C	-2.238012	0.378936	-1.407490
C	-2.558531	1.145869	-0.146291
C	-2.334738	1.245472	-2.584492
C	-1.696357	2.155465	0.266815
C	-3.687506	0.832305	0.590440
C	-1.985098	2.864500	1.423681
C	-3.963793	1.547478	1.747424
C	-3.122638	2.561016	2.165835
C	-0.348889	4.544986	1.095381
C	0.974678	4.679709	1.484812
C	-0.813927	5.159604	-0.060275
C	1.838788	5.441801	0.712512
C	0.063024	5.907824	-0.829341
C	1.389774	6.052757	-0.448152
H	0.455551	-3.386915	0.463758
H	1.352288	-1.041427	-1.348156
H	-0.260770	-1.769643	2.094887
H	0.512836	-0.194090	2.242278
H	1.277363	-1.623829	2.933824
H	2.800045	0.184069	1.091586
H	3.393010	-0.963917	-0.096959
H	3.466450	-1.362641	1.615144
H	3.020022	-2.919441	-1.230601
H	-2.951961	-0.441768	-1.532395
H	-0.810329	2.385211	-0.312614
H	-4.341262	0.030448	0.273792
H	-4.842393	1.309305	2.331473
H	-3.332786	3.121077	3.067327
H	1.316217	4.199774	2.392560
H	-1.849737	5.058076	-0.358598
H	2.870261	5.552282	1.020318
H	-0.297983	6.384163	-1.731052
H	2.067275	6.642251	-1.050637

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	1.716421
Cl2	C14	1.718779
O3	C15	1.419977
O3	C13	1.346758
O4	C13	1.198837
O5	C20	1.357429
O5	C23	1.368382
N6	C17	1.148474
C7	C10	1.509341
C7	C8	1.503021
C7	C9	1.517024
C7	C11	1.510018
C8	H29	1.084096
C8	C9	1.509921
C8	C12	1.469557
C9	H30	1.084660
C9	C13	1.476886
C10	H32	1.091700
C10	H33	1.091054
C10	H31	1.087026
C11	H34	1.090915
C11	H35	1.089230
C11	H36	1.091184
C12	C14	1.327200
C12	H37	1.083081
C15	C16	1.510477
C15	C17	1.464778
C15	H38	1.094934
C16	C19	1.384081
C16	C18	1.390426
C18	C20	1.387242
C18	H39	1.083313
C19	C21	1.387955
C19	H40	1.081960
C20	C22	1.391723
C21	C22	1.381980
C21	H41	1.081563
C22	H42	1.081905
C23	C25	1.389085
C23	C24	1.386231
C24	H43	1.082124
C24	C26	1.387054
C25	C27	1.385763
C25	H44	1.082685
C26	C28	1.386370
C26	H45	1.082075
C27	C28	1.388012
C27	H46	1.081808
C28	H47	1.081434

Total SCF energy

	Value	Units
Total Energy	-2050.66130818	Eh
Nuclear Repulsion	2743.61752511	Eh
Electronic Energy	-4794.27883329	Eh
One Electron Energy	-8262.43062020	Eh
Two Electron Energy	3468.15178691	Eh
Potential Energy	-4095.19797816	Eh
Kinetic Energy	2044.53666998	Eh
Virial Ratio	2.00299561
Dispersion correction	-0.024303669	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.69232	5.23938	0.54706
y	35.07430	-34.58131	0.49299
z	11.98609	-10.94145	1.04464
μ [Debye]			3.24872

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66130818	Eh
Final Single Point Energy	-2050.68561185
Nuclear Repulsion	2743.61752511	Eh
Dispersion correction	-0.024303669	Eh

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