Permethrin_cis_CONF35_gas

Title:	Permethrin_cis_CONF35_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411310
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_CONF35_gas
Cl	-5.189352	2.462049	-0.475874
Cl	-4.214150	3.469157	2.041519
O	1.181109	1.494026	-1.385164
O	0.243279	1.851292	0.616322
O	3.334674	-2.509349	0.917293
C	-1.736935	-0.344542	-0.488820
C	-2.426602	0.980441	-0.634866
C	-1.006381	0.807721	-1.151119
C	-2.185558	-1.446765	-1.418460
C	-1.319905	-0.855622	0.867366
C	-2.754570	1.833960	0.514590
C	0.164493	1.446314	-0.512602
C	-3.898129	2.490937	0.663261
C	2.430890	1.988042	-0.934309
C	3.341675	0.904852	-0.415761
C	2.868714	-0.341050	-0.031489
C	4.698483	1.188797	-0.296187
C	3.750864	-1.291574	0.469241
C	5.567407	0.236816	0.209290
C	5.102902	-1.011230	0.590819
C	2.279446	-3.150835	0.341778
C	1.400395	-3.807853	1.191658
C	2.105463	-3.215295	-1.036199
C	0.346906	-4.535603	0.659911
C	1.042393	-3.939302	-1.553534
C	0.159577	-4.602343	-0.712598
H	-3.155234	1.022299	-1.436122
H	-0.919349	0.735008	-2.228826
H	-3.041411	-1.975913	-0.995982
H	-2.482725	-1.064045	-2.395654
H	-1.385059	-2.172982	-1.568138
H	-2.168668	-1.345104	1.347556
H	-0.531218	-1.603336	0.761642
H	-0.958325	-0.084676	1.541548
H	-2.025608	1.951352	1.303479
H	2.887180	2.466007	-1.802257
H	2.290296	2.753036	-0.167046
H	1.819190	-0.588250	-0.113422
H	5.078312	2.157082	-0.599667
H	6.621573	0.462942	0.298799
H	5.774681	-1.763332	0.982170
H	1.552696	-3.750354	2.261407
H	2.795800	-2.712138	-1.700884
H	-0.332971	-5.049816	1.326229
H	0.912261	-3.993347	-2.626529
H	-0.663937	-5.169621	-1.124657

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	1.722127
Cl2	C13	1.719412
O3	C14	1.417489
O3	C12	1.340578
O4	C12	1.201950
O5	C18	1.362696
O5	C21	1.362435
C6	C10	1.508097
C6	C9	1.510096
C6	C8	1.516595
C6	C7	1.500850
C7	C8	1.520979
C7	H27	1.083821
C7	C11	1.468777
C8	C12	1.478665
C8	H28	1.083658
C9	H31	1.091143
C9	H30	1.090730
C9	H29	1.091316
C10	H34	1.086103
C10	H33	1.091916
C10	H32	1.091134
C11	H35	1.080515
C11	C13	1.327196
C14	H36	1.090864
C14	C15	1.507223
C14	H37	1.092554
C15	C17	1.391349
C15	C16	1.386949
C16	H38	1.081352
C16	C18	1.390113
C17	C19	1.384487
C17	H39	1.083488
C18	C20	1.386139
C19	H40	1.081855
C19	C20	1.385261
C20	H41	1.081712
C21	C23	1.390412
C21	C22	1.388056
C22	C24	1.386439
C22	H42	1.082065
C23	H43	1.082376
C23	C25	1.386340
C24	C26	1.386841
C24	H44	1.081955
C25	H45	1.082208
C25	C26	1.387862
C26	H46	1.081560

Total SCF energy

	Value	Units
Total Energy	-1958.42496514	Eh
Nuclear Repulsion	2566.24966731	Eh
Electronic Energy	-4524.67463244	Eh
One Electron Energy	-7785.44585440	Eh
Two Electron Energy	3260.77122196	Eh
Potential Energy	-3911.03234356	Eh
Kinetic Energy	1952.60737843	Eh
Virial Ratio	2.00297939
Dispersion correction	-0.025843646	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.24733	-23.60479	0.64254
y	-26.60333	25.80793	-0.79540
z	-8.88337	7.93620	-0.94717
μ [Debye]			3.54273

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42496514	Eh
Final Single Point Energy	-1958.45080878
Nuclear Repulsion	2566.24966731	Eh
Dispersion correction	-0.025843646	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License