Permethrin_cis_CONF170_gas

Title:	Permethrin_cis_CONF170_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418170
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H20Cl2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Permethrin_cis_CONF170_gas
Cl	-4.716000	0.359487	-1.979949
Cl	-3.027146	1.372962	-4.083056
O	0.656497	1.530751	1.363150
O	0.202450	2.663802	-0.510459
O	3.606202	-3.064460	0.571775
C	-2.594471	3.061364	0.808810
C	-2.731434	1.839546	-0.051403
C	-1.573937	1.949777	0.935411
C	-3.563824	3.184895	1.961237
C	-2.238486	4.396272	0.201998
C	-2.529782	1.874495	-1.505751
C	-0.170819	2.100256	0.487027
C	-3.320920	1.281243	-2.390958
C	2.061558	1.568020	1.084137
C	2.487967	0.413644	0.222516
C	2.821307	-0.796579	0.820180
C	2.551672	0.539390	-1.161076
C	3.208776	-1.875792	0.036644
C	2.943219	-0.542456	-1.933887
C	3.266339	-1.753480	-1.344325
C	2.977625	-3.568237	1.672899
C	1.594714	-3.549710	1.809247
C	3.772215	-4.163486	2.641744
C	1.015232	-4.131181	2.925775
C	3.178026	-4.748547	3.749144
C	1.799661	-4.731649	3.899752
H	-3.491210	1.137924	0.272867
H	-1.676496	1.327769	1.816781
H	-3.824314	2.215027	2.386473
H	-3.140691	3.795619	2.760636
H	-4.489105	3.660701	1.632549
H	-3.144786	4.881134	-0.163707
H	-1.799746	5.047622	0.959688
H	-1.535620	4.336538	-0.622589
H	-1.681639	2.415717	-1.900437
H	2.334819	2.519892	0.627498
H	2.537301	1.510565	2.062768
H	2.787748	-0.892834	1.899199
H	2.290025	1.477691	-1.629747
H	2.991241	-0.445287	-3.010269
H	3.572584	-2.601368	-1.942778
H	0.974559	-3.091917	1.049370
H	4.847096	-4.171394	2.517793
H	-0.061677	-4.119307	3.029025
H	3.800258	-5.214844	4.501485
H	1.339881	-5.185562	4.767008

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	1.721863
Cl2	C13	1.719858
O3	C12	1.332809
O3	C14	1.432981
O4	C12	1.204945
O5	C18	1.362807
O5	C21	1.364322
C6	C9	1.510958
C6	C10	1.508948
C6	C8	1.514313
C6	C7	1.500521
C7	H27	1.083828
C7	C11	1.468677
C7	C8	1.525042
C8	C12	1.480686
C8	H28	1.083617
C9	H30	1.091359
C9	H31	1.091133
C9	H29	1.090562
C10	H32	1.090968
C10	H34	1.085142
C10	H33	1.091258
C11	C13	1.327192
C11	H35	1.080761
C14	H36	1.090528
C14	H37	1.089656
C14	C15	1.502265
C15	C17	1.390754
C15	C16	1.390308
C16	H38	1.083823
C16	C18	1.388799
C17	C19	1.385979
C17	H39	1.080981
C18	C20	1.387569
C19	C20	1.385124
C19	H40	1.081825
C20	H41	1.082056
C21	C22	1.389740
C21	C23	1.387211
C22	C24	1.385836
C22	H42	1.082395
C23	H43	1.082033
C23	C25	1.386251
C24	C26	1.387271
C24	H44	1.081912
C25	H45	1.081953
C25	C26	1.386672
C26	H46	1.081466

Total SCF energy

	Value	Units
Total Energy	-1958.42578240	Eh
Nuclear Repulsion	2472.34242141	Eh
Electronic Energy	-4430.76820381	Eh
One Electron Energy	-7597.92599115	Eh
Two Electron Energy	3167.15778734	Eh
Potential Energy	-3911.03936905	Eh
Kinetic Energy	1952.61358665	Eh
Virial Ratio	2.00297662
Dispersion correction	-0.021672541	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.78398	-13.74227	0.04171
y	5.91718	-5.69095	0.22623
z	27.55965	-26.27264	1.28701
μ [Debye]			3.32317

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.4257824	Eh
Final Single Point Energy	-1958.44745494
Nuclear Repulsion	2472.34242141	Eh
Dispersion correction	-0.021672541	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License