Cypermethrin_theta_CONF47_gas

Title:	Cypermethrin_theta_CONF47_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421578
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H19Cl2NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cypermethrin_theta_CONF47_gas
Cl	4.364383	-2.787817	0.589617
Cl	3.827076	-5.609173	0.322077
O	-1.899397	-1.259226	0.409796
O	0.007482	-0.095028	0.553215
O	-1.782617	4.444740	-0.441500
N	-4.887277	-1.148643	1.812381
C	0.738224	-2.035190	-1.835881
C	1.477852	-2.408170	-0.583702
C	-0.022342	-2.227247	-0.537737
C	0.958017	-0.651206	-2.397111
C	0.495165	-3.075372	-2.903317
C	2.043788	-3.747557	-0.378156
C	-0.585389	-1.075052	0.194684
C	3.250697	-4.004006	0.110675
C	-2.599025	-0.174566	1.011754
C	-2.800920	0.960854	0.037600
C	-3.878197	-0.732741	1.455458
C	-2.199219	2.182255	0.292768
C	-3.539700	0.762014	-1.121461
C	-2.322906	3.214024	-0.629710
C	-3.668619	1.802524	-2.026550
C	-3.057950	3.023612	-1.792215
C	-0.645225	4.608923	0.300140
C	-0.607454	5.693923	1.162825
C	0.456338	3.772755	0.166598
C	0.543599	5.947097	1.892409
C	1.595711	4.030987	0.912469
C	1.647346	5.116206	1.774809
H	2.037785	-1.595509	-0.135579
H	-0.627899	-3.125484	-0.489798
H	1.222536	0.078843	-1.635929
H	0.063455	-0.293889	-2.910746
H	1.769941	-0.678594	-3.125499
H	-0.333010	-2.770904	-3.544746
H	0.245450	-4.055386	-2.498645
H	1.378837	-3.192321	-3.532399
H	1.437845	-4.606422	-0.638483
H	-2.062424	0.184741	1.895935
H	-1.620086	2.318195	1.196731
H	-4.016086	-0.190537	-1.314953
H	-4.245966	1.662162	-2.930343
H	-3.149654	3.835359	-2.501678
H	-1.474526	6.334870	1.252228
H	0.428280	2.922277	-0.502248
H	0.571900	6.796357	2.561924
H	2.449995	3.374870	0.813354
H	2.541390	5.312431	2.350607

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	1.717206
Cl2	C14	1.718565
O3	C13	1.344176
O3	C15	1.424191
O4	C13	1.200203
O5	C23	1.367716
O5	C20	1.357202
N6	C17	1.148308
C7	C8	1.501371
C7	C11	1.510124
C7	C10	1.509536
C7	C9	1.516748
C8	H29	1.083862
C8	C12	1.468499
C8	C9	1.511763
C9	C13	1.476826
C9	H30	1.084356
C10	H33	1.091109
C10	H31	1.087355
C10	H32	1.091667
C11	H35	1.089286
C11	H36	1.091008
C11	H34	1.090874
C12	C14	1.327159
C12	H37	1.082860
C15	C16	1.509608
C15	H38	1.094906
C15	C17	1.464484
C16	C18	1.385271
C16	C19	1.388796
C18	H39	1.082139
C18	C20	1.389536
C19	H40	1.082468
C19	C21	1.385087
C20	C22	1.388512
C21	H41	1.081607
C21	C22	1.385238
C22	H42	1.081980
C23	C24	1.386678
C23	C25	1.389407
C24	H43	1.081952
C24	C26	1.386114
C25	H44	1.082338
C25	C27	1.386066
C26	H45	1.081801
C26	C28	1.386531
C27	H46	1.081718
C27	C28	1.387082
C28	H47	1.081371

Total SCF energy

	Value	Units
Total Energy	-2050.66095528	Eh
Nuclear Repulsion	2749.53192358	Eh
Electronic Energy	-4800.19287885	Eh
One Electron Energy	-8274.17412816	Eh
Two Electron Energy	3473.98124931	Eh
Potential Energy	-4095.20411114	Eh
Kinetic Energy	2044.54315587	Eh
Virial Ratio	2.00299226
Dispersion correction	-0.024478845	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.50355	15.21332	0.70977
y	22.85595	-22.52078	0.33517
z	-15.61456	14.45963	-1.15492
μ [Debye]			3.54939

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66095528	Eh
Final Single Point Energy	-2050.68543412
Nuclear Repulsion	2749.53192358	Eh
Dispersion correction	-0.024478845	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License