Cypermethrin_CONF192_gas

Title:	Cypermethrin_CONF192_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456648
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_CONF192_gas
Cl	-0.868843	-3.114994	3.767403
Cl	-3.732096	-3.342234	3.500070
O	1.260650	-1.350240	-0.352226
O	-0.055269	-0.415861	-1.899844
O	0.791965	4.339338	-0.567773
N	4.502640	-1.368185	0.255877
C	-0.614014	-3.779317	-0.643671
C	-0.864702	-3.016128	0.624841
C	-0.874251	-2.287694	-0.706111
C	0.766315	-4.349518	-0.868622
C	-1.702808	-4.657575	-1.215665
C	-2.117128	-3.139051	1.381186
C	0.124992	-1.257557	-1.063980
C	-2.216120	-3.189407	2.704107
C	2.247568	-0.348416	-0.581091
C	1.906302	0.925714	0.149898
C	3.505766	-0.928426	-0.106320
C	1.540193	2.042980	-0.584232
C	1.904674	0.956333	1.538420
C	1.150344	3.200729	0.078192
C	1.534320	2.122558	2.187018
C	1.150279	3.241411	1.466232
C	0.252459	4.291351	-1.824233
C	0.709956	5.222276	-2.744275
C	-0.750508	3.392688	-2.166065
C	0.156617	5.255756	-4.015109
C	-1.284803	3.429190	-3.444267
C	-0.837156	4.357425	-4.373000
H	0.018114	-2.850641	1.229880
H	-1.848906	-2.021375	-1.099456
H	0.799489	-5.373497	-0.493567
H	1.552970	-3.794832	-0.364403
H	1.003655	-4.382539	-1.933434
H	-1.514042	-4.850553	-2.272458
H	-2.696142	-4.216726	-1.142238
H	-1.727995	-5.618933	-0.700328
H	-3.046561	-3.192038	0.828023
H	2.351636	-0.149803	-1.652393
H	1.539120	1.999331	-1.665409
H	2.195354	0.084312	2.110396
H	1.534534	2.160782	3.267834
H	0.850269	4.149989	1.971257
H	1.489905	5.915805	-2.458918
H	-1.107860	2.663089	-1.451104
H	0.512932	5.985050	-4.730473
H	-2.059725	2.723339	-3.711347
H	-1.262023	4.380693	-5.367260

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	1.717932
Cl2	C14	1.719039
O3	C15	1.424794
O3	C13	1.343467
O4	C13	1.199839
O5	C23	1.368233
O5	C20	1.357253
N6	C17	1.148187
C7	C8	1.501474
C7	C11	1.511286
C7	C9	1.515441
C7	C10	1.510311
C8	H29	1.082969
C8	C12	1.468243
C8	C9	1.517281
C9	C13	1.479101
C9	H30	1.084250
C10	H32	1.086618
C10	H33	1.091442
C10	H31	1.091009
C11	H34	1.090727
C11	H35	1.089244
C11	H36	1.091062
C12	C14	1.327575
C12	H37	1.082886
C15	H38	1.094516
C15	C17	1.464541
C15	C16	1.508050
C16	C19	1.388861
C16	C18	1.386097
C18	H39	1.082058
C18	C20	1.389666
C19	C21	1.384891
C19	H40	1.082623
C20	C22	1.388636
C21	H41	1.081492
C21	C22	1.385226
C22	H42	1.081929
C23	C24	1.386507
C23	C25	1.389384
C24	H43	1.082003
C24	C26	1.386479
C25	H44	1.082213
C25	C27	1.385859
C26	C28	1.386604
C26	H45	1.081931
C27	H46	1.081694
C27	C28	1.387283
C28	H47	1.081483

Total SCF energy

	Value	Units
Total Energy	-2050.65881230	Eh
Nuclear Repulsion	2767.83866683	Eh
Electronic Energy	-4818.49747913	Eh
One Electron Energy	-8310.89603343	Eh
Two Electron Energy	3492.39855431	Eh
Potential Energy	-4095.19404729	Eh
Kinetic Energy	2044.53523499	Eh
Virial Ratio	2.00299510
Dispersion correction	-0.024494983	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.94567	-6.06417	-1.11850
y	5.45566	-5.62319	-0.16753
z	-29.15377	28.39488	-0.75888
μ [Debye]			3.46190

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.6588123	Eh
Final Single Point Energy	-2050.68330728
Nuclear Repulsion	2767.83866683	Eh
Dispersion correction	-0.024494983	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License