Permethrin_cis_CONF157_gas

Title:	Permethrin_cis_CONF157_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418178
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_CONF157_gas
Cl	-5.631059	2.632543	-1.365038
Cl	-3.965842	4.154685	-3.158443
O	-0.100395	-0.458079	-0.707162
O	-0.051384	1.726737	-1.184522
O	4.542144	-2.710480	1.324174
C	-2.059973	1.997782	1.171331
C	-2.926108	1.766171	-0.031980
C	-1.751531	0.834551	0.255209
C	-2.654283	1.620665	2.508353
C	-1.158560	3.204855	1.253524
C	-2.935993	2.674685	-1.185697
C	-0.556887	0.790894	-0.618511
C	-4.031877	3.089456	-1.809959
C	1.061761	-0.701817	-1.508152
C	2.321156	-0.591661	-0.696623
C	2.817086	-1.722192	-0.055495
C	2.989325	0.620984	-0.575243
C	3.972995	-1.637531	0.709767
C	4.144657	0.693763	0.188463
C	4.638816	-0.425153	0.836332
C	3.783078	-3.799647	1.647451
C	2.649878	-3.681868	2.442669
C	4.208063	-5.042450	1.204505
C	1.940119	-4.821373	2.786002
C	3.495045	-6.176883	1.564671
C	2.357378	-6.071270	2.349644
H	-3.884967	1.306668	0.177753
H	-2.038685	-0.139701	0.632548
H	-3.231789	2.450977	2.917893
H	-3.319943	0.759847	2.435064
H	-1.869505	1.374097	3.225510
H	-0.736553	3.509663	0.301594
H	-1.721356	4.048117	1.656838
H	-0.326800	3.007927	1.931735
H	-1.993011	3.037081	-1.570802
H	0.934591	-1.718576	-1.879291
H	1.084502	-0.026702	-2.364129
H	2.302213	-2.668932	-0.166201
H	2.607184	1.501167	-1.073365
H	4.668563	1.635634	0.282845
H	5.541684	-0.372271	1.430376
H	2.327762	-2.708664	2.790736
H	5.095149	-5.115162	0.589128
H	1.057953	-4.730536	3.405839
H	3.830290	-7.147125	1.222664
H	1.801277	-6.957186	2.624588

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	1.721658
Cl2	C13	1.719733
O3	C14	1.432341
O3	C12	1.332733
O4	C12	1.204867
O5	C21	1.366373
O5	C18	1.361119
C6	C7	1.500597
C6	C10	1.508750
C6	C8	1.512456
C6	C9	1.510976
C7	C11	1.468522
C7	C8	1.526442
C7	H27	1.083763
C8	H28	1.083517
C8	C12	1.480698
C9	H30	1.090634
C9	H31	1.091323
C9	H29	1.091171
C10	H32	1.084974
C10	H33	1.091097
C10	H34	1.091135
C11	H35	1.081134
C11	C13	1.327667
C14	H37	1.090410
C14	C15	1.502261
C14	H36	1.089823
C15	C17	1.389853
C15	C16	1.391076
C16	H38	1.083359
C16	C18	1.388855
C17	C19	1.386844
C17	H39	1.081147
C18	C20	1.388955
C19	H40	1.081899
C19	C20	1.384161
C20	H41	1.082061
C21	C22	1.389383
C21	C23	1.386136
C22	H42	1.082606
C22	C24	1.385679
C23	H43	1.082080
C23	C25	1.387463
C24	C26	1.388076
C24	H44	1.081973
C25	H45	1.082002
C25	C26	1.386226
C26	H46	1.081522

Total SCF energy

	Value	Units
Total Energy	-1958.42581750	Eh
Nuclear Repulsion	2430.97026692	Eh
Electronic Energy	-4389.39608442	Eh
One Electron Energy	-7515.07221198	Eh
Two Electron Energy	3125.67612756	Eh
Potential Energy	-3911.03639274	Eh
Kinetic Energy	1952.61057524	Eh
Virial Ratio	2.00297819
Dispersion correction	-0.021554868	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.90756	-23.69727	0.21029
y	-17.52337	16.60647	-0.91690
z	23.54222	-22.69173	0.85049
μ [Debye]			3.22343

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.4258175	Eh
Final Single Point Energy	-1958.44737237
Nuclear Repulsion	2430.97026692	Eh
Dispersion correction	-0.021554868	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License