Permethrin_trans_CONF290_gas

Title:	Permethrin_trans_CONF290_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417979
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H20Cl2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Permethrin_trans_CONF290_gas
Cl	2.420332	-2.092696	-3.825449
Cl	4.822765	-1.100756	-2.574404
O	-0.965169	-1.436533	1.489513
O	-1.420947	-2.512316	-0.417999
O	-1.672378	3.687072	0.343043
C	1.348786	-3.858344	0.137933
C	1.510592	-2.768080	-0.882340
C	0.815897	-2.472544	0.432528
C	2.539080	-4.299699	0.957317
C	0.412114	-4.995491	-0.190696
C	2.810966	-2.146696	-1.160425
C	-0.632970	-2.162601	0.419385
C	3.278456	-1.828980	-2.361832
C	-2.325873	-1.014286	1.591102
C	-2.617703	0.160887	0.702091
C	-2.007076	1.381885	0.967200
C	-3.477850	0.040084	-0.380628
C	-2.275620	2.478727	0.161326
C	-3.738885	1.141678	-1.181519
C	-3.146763	2.363903	-0.913773
C	-1.439808	4.165537	1.598355
C	-0.255150	4.859355	1.799987
C	-2.360651	4.031574	2.631187
C	0.007565	5.421039	3.039549
C	-2.079367	4.589370	3.868539
C	-0.897944	5.284581	4.081062
H	0.838871	-2.843235	-1.729781
H	1.383815	-1.907823	1.163535
H	3.160244	-4.993571	0.388648
H	3.173100	-3.473561	1.277213
H	2.204412	-4.815476	1.858526
H	0.967098	-5.789239	-0.693283
H	-0.016160	-5.418777	0.719932
H	-0.406740	-4.697479	-0.839571
H	3.457359	-1.919808	-0.321655
H	-3.004043	-1.841812	1.375576
H	-2.447336	-0.740561	2.639381
H	-1.322087	1.473915	1.801970
H	-3.930035	-0.916680	-0.604317
H	-4.409445	1.048532	-2.025341
H	-3.345879	3.228174	-1.533528
H	0.448215	4.959247	0.983794
H	-3.291279	3.502178	2.472628
H	0.931166	5.964057	3.190800
H	-2.797804	4.484030	4.670852
H	-0.687226	5.719267	5.048601

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	C13	1.717003
Cl2	C13	1.720578
O3	C12	1.335180
O3	C14	1.428331
O4	C12	1.201840
O5	C18	1.362725
O5	C21	1.363388
C6	C8	1.513671
C6	C9	1.510955
C6	C7	1.501937
C6	C10	1.509455
C7	C8	1.516186
C7	H27	1.083980
C7	C11	1.467795
C8	C12	1.481706
C8	H28	1.084349
C9	H30	1.089412
C9	H29	1.091186
C9	H31	1.090966
C10	H34	1.086449
C10	H32	1.091163
C10	H33	1.091711
C11	C13	1.327731
C11	H35	1.082976
C14	C15	1.502177
C14	H37	1.090214
C14	H36	1.091405
C15	C16	1.390678
C15	C17	1.388066
C16	H38	1.083753
C16	C18	1.387304
C17	C19	1.386750
C17	H39	1.081622
C18	C20	1.388493
C19	H40	1.081833
C19	C20	1.384244
C20	H41	1.081993
C21	C23	1.390194
C21	C22	1.387607
C22	H42	1.082068
C22	C24	1.386009
C23	H43	1.082344
C23	C25	1.386109
C24	H44	1.082028
C24	C26	1.386837
C25	C26	1.387171
C25	H45	1.082106
C26	H46	1.081428

Total SCF energy

	Value	Units
Total Energy	-1958.42627622	Eh
Nuclear Repulsion	2452.26833568	Eh
Electronic Energy	-4410.69461190	Eh
One Electron Energy	-7557.82858440	Eh
Two Electron Energy	3147.13397250	Eh
Potential Energy	-3911.05040567	Eh
Kinetic Energy	1952.62412945	Eh
Virial Ratio	2.00297146
Dispersion correction	-0.021353217	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.64892	18.48590	-0.16302
y	-4.06370	3.80555	-0.25814
z	27.24017	-25.94196	1.29821
μ [Debye]			3.38980

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42627622	Eh
Final Single Point Energy	-1958.44762944
Nuclear Repulsion	2452.26833568	Eh
Dispersion correction	-0.021353217	Eh

Report data

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