Permethrin_trans_CONF78_gas

Title:	Permethrin_trans_CONF78_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417921
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_CONF78_gas
Cl	3.069844	-0.637304	2.168311
Cl	3.146188	-3.286100	3.306211
O	-1.681167	-1.865872	-1.483206
O	-0.153832	-0.245674	-1.697981
O	-2.726182	3.540329	0.301941
C	1.879019	-2.615469	-1.719417
C	1.783657	-2.056867	-0.330648
C	0.520019	-2.456091	-1.074712
C	2.348934	-4.036772	-1.924395
C	2.333604	-1.687059	-2.819970
C	2.179570	-2.817004	0.859923
C	-0.435014	-1.388841	-1.452739
C	2.724840	-2.306110	1.957172
C	-2.731056	-0.928586	-1.733082
C	-2.951346	-0.011999	-0.563329
C	-2.735265	1.350347	-0.699709
C	-3.353122	-0.528193	0.664757
C	-2.903443	2.193124	0.391521
C	-3.533610	0.320556	1.743854
C	-3.303059	1.682054	1.616892
C	-1.672598	4.061733	-0.391233
C	-1.863008	5.318056	-0.951477
C	-0.445243	3.419617	-0.506137
C	-0.820925	5.934214	-1.624924
C	0.584100	4.045731	-1.192732
C	0.406395	5.300797	-1.754436
H	1.934517	-0.985391	-0.268054
H	0.050729	-3.380865	-0.758466
H	1.949719	-4.733890	-1.188378
H	2.039432	-4.396679	-2.906661
H	3.437630	-4.092042	-1.877449
H	3.420578	-1.730439	-2.904815
H	1.915052	-1.992805	-3.780553
H	2.051362	-0.652465	-2.647049
H	2.010973	-3.886607	0.863289
H	-2.529466	-0.358644	-2.642362
H	-3.608997	-1.549522	-1.911390
H	-2.409108	1.748537	-1.652193
H	-3.521121	-1.591823	0.778877
H	-3.846619	-0.079062	2.699253
H	-3.429820	2.349506	2.458960
H	-2.823978	5.805408	-0.851501
H	-0.285316	2.438401	-0.079102
H	-0.974888	6.913868	-2.057906
H	1.535727	3.539239	-1.284345
H	1.216097	5.780809	-2.286949

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	1.717126
Cl2	C13	1.719832
O3	C12	1.334685
O3	C14	1.429409
O4	C12	1.202513
O5	C21	1.364695
O5	C18	1.361766
C6	C7	1.499936
C6	C8	1.512589
C6	C9	1.510940
C6	C10	1.509904
C7	H27	1.083853
C7	C8	1.519800
C7	C11	1.466975
C8	H28	1.084182
C8	C12	1.481221
C9	H30	1.090950
C9	H31	1.091108
C9	H29	1.089526
C10	H34	1.086254
C10	H32	1.091143
C10	H33	1.091506
C11	C13	1.327512
C11	H35	1.082814
C14	H36	1.091908
C14	H37	1.090016
C14	C15	1.502325
C15	C16	1.386101
C15	C17	1.391429
C16	H38	1.082663
C16	C18	1.389007
C17	H39	1.082846
C17	C19	1.384703
C18	C20	1.386513
C19	C20	1.386705
C19	H40	1.081876
C20	H41	1.081961
C21	C23	1.389934
C21	C22	1.388696
C22	C24	1.385323
C22	H42	1.082114
C23	H43	1.081998
C23	C25	1.386715
C24	H44	1.082081
C24	C26	1.387193
C25	C26	1.386464
C25	H45	1.081906
C26	H46	1.081480

Total SCF energy

	Value	Units
Total Energy	-1958.42623575	Eh
Nuclear Repulsion	2524.40650580	Eh
Electronic Energy	-4482.83274155	Eh
One Electron Energy	-7702.18590157	Eh
Two Electron Energy	3219.35316001	Eh
Potential Energy	-3911.05150379	Eh
Kinetic Energy	1952.62526804	Eh
Virial Ratio	2.00297086
Dispersion correction	-0.022501454	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.22606	10.03425	-0.19181
y	2.97900	-3.95338	-0.97438
z	-27.78816	27.04913	-0.73903
μ [Debye]			3.14647

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42623575	Eh
Final Single Point Energy	-1958.4487372
Nuclear Repulsion	2524.4065058	Eh
Dispersion correction	-0.022501454	Eh

Report data

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