Permethrin_cis_CONF76_gas

Title:	Permethrin_cis_CONF76_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418094
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_CONF76_gas
Cl	-1.856972	-1.014464	-0.430277
Cl	-0.773541	-0.433403	-3.041221
O	0.506470	2.187821	1.644406
O	0.419894	3.223010	-0.332366
O	1.286689	-2.526930	-0.395197
C	-2.618706	3.450557	0.030775
C	-2.439523	1.989537	-0.231387
C	-1.603326	2.691189	0.844108
C	-3.871835	3.830826	0.787754
C	-2.223109	4.490033	-0.989160
C	-1.789287	1.463529	-1.445369
C	-0.141357	2.763666	0.624541
C	-1.510535	0.178201	-1.619966
C	1.905766	1.982257	1.463584
C	2.188337	0.934771	0.422037
C	1.594119	-0.318149	0.531617
C	3.029124	1.209952	-0.646350
C	1.863285	-1.293157	-0.418680
C	3.289025	0.230183	-1.592373
C	2.714261	-1.023518	-1.482561
C	1.022097	-3.151618	0.786309
C	-0.161387	-3.871947	0.871185
C	1.915160	-3.139875	1.851854
C	-0.453960	-4.575141	2.029240
C	1.605540	-3.841504	3.006471
C	0.421960	-4.558428	3.104341
H	-3.201950	1.337900	0.182256
H	-1.881991	2.449941	1.863409
H	-3.730161	4.770275	1.324405
H	-4.710782	3.960544	0.102184
H	-4.156652	3.072016	1.517823
H	-3.050669	4.649079	-1.682968
H	-2.022014	5.441360	-0.494468
H	-1.337700	4.238091	-1.562705
H	-1.514633	2.142613	-2.240961
H	2.407780	2.919474	1.213619
H	2.261435	1.660675	2.443087
H	0.915369	-0.527112	1.349561
H	3.464260	2.195252	-0.749572
H	3.941239	0.446478	-2.427966
H	2.908029	-1.792756	-2.218235
H	-0.838458	-3.881874	0.027397
H	2.845703	-2.591459	1.781751
H	-1.377726	-5.135259	2.090705
H	2.302591	-3.830955	3.834232
H	0.187894	-5.103975	4.008328

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	1.719834
Cl2	C13	1.713822
O3	C14	1.425827
O3	C12	1.338433
O4	C12	1.200696
O5	C18	1.362061
O5	C21	1.362424
C6	C10	1.509064
C6	C8	1.506369
C6	C9	1.512598
C6	C7	1.495130
C7	H27	1.084908
C7	C11	1.474193
C7	C8	1.532394
C8	H28	1.083895
C8	C12	1.480141
C9	H30	1.091176
C9	H29	1.091160
C9	H31	1.090832
C10	H33	1.090955
C10	H34	1.084609
C10	H32	1.091568
C11	H35	1.081460
C11	C13	1.326746
C14	C15	1.503959
C14	H37	1.090569
C14	H36	1.092189
C15	C16	1.391011
C15	C17	1.387119
C16	H38	1.083236
C16	C18	1.387860
C17	C19	1.386526
C17	H39	1.082042
C18	C20	1.388779
C19	H40	1.081842
C19	C20	1.383538
C20	H41	1.081892
C21	C23	1.390354
C21	C22	1.388061
C22	H42	1.081897
C22	C24	1.386064
C23	H43	1.082398
C23	C25	1.386105
C24	H44	1.082060
C24	C26	1.386852
C25	C26	1.387235
C25	H45	1.082211
C26	H46	1.081481

Total SCF energy

	Value	Units
Total Energy	-1958.42093787	Eh
Nuclear Repulsion	2717.54592977	Eh
Electronic Energy	-4675.96686764	Eh
One Electron Energy	-8089.03696102	Eh
Two Electron Energy	3413.07009338	Eh
Potential Energy	-3911.06002211	Eh
Kinetic Energy	1952.63908424	Eh
Virial Ratio	2.00296105
Dispersion correction	-0.027941895	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.30394	1.99521	-0.30874
y	17.19952	-16.71869	0.48083
z	14.50716	-13.71176	0.79540
μ [Debye]			2.48936

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42093787	Eh
Final Single Point Energy	-1958.44887977
Nuclear Repulsion	2717.54592977	Eh
Dispersion correction	-0.027941895	Eh

Report data

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