Cypermethrin_beta_CONF181_gas

Title:	Cypermethrin_beta_CONF181_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457036
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_CONF181_gas
Cl	-1.949657	-0.939491	-2.233401
Cl	-3.712826	-2.673023	-3.731951
O	1.198820	-1.771096	0.233084
O	-0.445400	-1.135442	1.610892
O	0.772746	4.127458	0.636878
N	4.440264	-1.131982	0.022330
C	-1.629743	-3.974518	0.885829
C	-2.278653	-2.909070	0.071152
C	-0.768182	-2.985188	0.120278
C	-1.735533	-3.902338	2.389159
C	-1.604326	-5.387039	0.351800
C	-2.971548	-3.184060	-1.206845
C	-0.038003	-1.875264	0.759552
C	-2.889708	-2.375157	-2.255547
C	1.946744	-0.632114	0.622509
C	1.479501	0.617354	-0.088687
C	3.338571	-0.930332	0.276426
C	1.347649	1.794793	0.626196
C	1.193541	0.580712	-1.448475
C	0.943436	2.953205	-0.027394
C	0.763993	1.734724	-2.081453
C	0.643702	2.925237	-1.380436
C	1.704710	4.521553	1.555913
C	1.241487	5.135965	2.709555
C	3.068007	4.366865	1.336022
C	2.151208	5.601096	3.646816
C	3.965137	4.827034	2.287070
C	3.514137	5.444419	3.444516
H	-2.691457	-2.080457	0.641685
H	-0.280076	-3.390035	-0.758527
H	-2.627984	-4.436779	2.718841
H	-1.802297	-2.882923	2.760375
H	-0.874386	-4.377703	2.861421
H	-2.523499	-5.914030	0.614882
H	-0.771478	-5.942666	0.783972
H	-1.497378	-5.425803	-0.732453
H	-3.595520	-4.065786	-1.293997
H	1.893740	-0.481435	1.705989
H	1.549981	1.813658	1.690313
H	1.300054	-0.337962	-2.009794
H	0.533746	1.713594	-3.138222
H	0.317489	3.831012	-1.874011
H	0.176517	5.250054	2.863097
H	3.430099	3.896788	0.430642
H	1.788180	6.082586	4.545118
H	5.026319	4.705320	2.114851
H	4.220045	5.803239	4.180949

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	1.716194
Cl2	C14	1.716396
O3	C15	1.417153
O3	C13	1.348240
O4	C13	1.199203
O5	C20	1.359876
O5	C23	1.366928
N6	C17	1.148458
C7	C9	1.518924
C7	C10	1.508775
C7	C11	1.510314
C7	C8	1.489954
C8	C9	1.513185
C8	H29	1.087435
C8	C12	1.479527
C9	C13	1.474369
C9	H30	1.083719
C10	H31	1.091232
C10	H33	1.091136
C10	H32	1.086952
C11	H34	1.091701
C11	H36	1.090204
C11	H35	1.090472
C12	H37	1.083687
C12	C14	1.326951
C15	H38	1.095191
C15	C17	1.464886
C15	C16	1.511716
C16	C19	1.390014
C16	C18	1.383765
C18	C20	1.390139
C18	H39	1.083346
C19	H40	1.081844
C19	C21	1.384527
C20	C22	1.386126
C21	C22	1.386801
C21	H41	1.081767
C22	H42	1.081878
C23	C25	1.389554
C23	C24	1.386711
C24	C26	1.386505
C24	H43	1.082013
C25	C27	1.386034
C25	H44	1.082495
C26	C28	1.386740
C26	H45	1.081928
C27	C28	1.387172
C27	H46	1.081934
C28	H47	1.081384

Total SCF energy

	Value	Units
Total Energy	-2050.65898713	Eh
Nuclear Repulsion	2787.61429419	Eh
Electronic Energy	-4838.27328132	Eh
One Electron Energy	-8350.68750863	Eh
Two Electron Energy	3512.41422731	Eh
Potential Energy	-4095.20711388	Eh
Kinetic Energy	2044.54812674	Eh
Virial Ratio	2.00298886
Dispersion correction	-0.025436377	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.16521	-10.23700	-1.07179
y	-1.63614	1.19551	-0.44063
z	25.10123	-24.67167	0.42956
μ [Debye]			3.14137

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65898713	Eh
Final Single Point Energy	-2050.68442351
Nuclear Repulsion	2787.61429419	Eh
Dispersion correction	-0.025436377	Eh

Report data

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