Permethrin_cis_CONF28_octanol

Title:	Permethrin_cis_CONF28_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411257
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_CONF28_octanol
Cl	-1.088433	-0.260671	1.736832
Cl	-2.812241	-1.658315	-0.117587
O	0.975949	2.745816	-0.313577
O	-0.596835	1.699132	-1.519343
O	2.218015	-2.314154	0.849348
C	-2.566042	3.575454	0.026774
C	-2.481919	2.298640	0.787972
C	-1.199291	3.019889	0.388243
C	-2.971122	4.806780	0.802262
C	-3.053393	3.588799	-1.399870
C	-2.861915	1.005130	0.185272
C	-0.283575	2.410571	-0.594766
C	-2.333974	-0.151659	0.555454
C	2.049940	2.217777	-1.103973
C	2.754047	1.116855	-0.362479
C	2.123621	-0.110036	-0.159355
C	4.031727	1.329018	0.140739
C	2.782016	-1.111919	0.540144
C	4.682058	0.318069	0.835521
C	4.065122	-0.903870	1.035130
C	1.316465	-2.948723	0.043352
C	0.364612	-3.726938	0.689959
C	1.371624	-2.909594	-1.344539
C	-0.531695	-4.474812	-0.056554
C	0.454858	-3.650566	-2.078381
C	-0.497107	-4.435907	-1.443728
H	-2.679619	2.363860	1.854598
H	-0.694409	3.533345	1.197622
H	-2.574617	5.710119	0.335176
H	-4.058660	4.898054	0.833561
H	-2.611229	4.778134	1.831488
H	-4.141042	3.683833	-1.412406
H	-2.644351	4.449119	-1.932693
H	-2.796383	2.698938	-1.968219
H	-3.629620	0.985441	-0.579478
H	1.688103	1.877411	-2.074140
H	2.729886	3.051974	-1.273603
H	1.127715	-0.276503	-0.550057
H	4.520425	2.283807	-0.008705
H	5.678251	0.482465	1.225279
H	4.567464	-1.694897	1.577785
H	0.335973	-3.751736	1.772191
H	2.118698	-2.318948	-1.859173
H	-1.267265	-5.083855	0.453031
H	0.495869	-3.614665	-3.159476
H	-1.203607	-5.013777	-2.024891

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	1.720148
Cl2	C13	1.718062
O3	C12	1.333363
O3	C14	1.434227
O4	C12	1.207940
O5	C18	1.363478
O5	C21	1.365687
C6	C10	1.507648
C6	C8	1.518987
C6	C9	1.510508
C6	C7	1.488876
C7	H27	1.086752
C7	C11	1.476757
C7	C8	1.524834
C8	C12	1.475165
C8	H28	1.083345
C9	H29	1.091516
C9	H31	1.090711
C9	H30	1.091810
C10	H34	1.086705
C10	H32	1.091865
C10	H33	1.091497
C11	C13	1.324355
C11	H35	1.083790
C14	H37	1.089489
C14	C15	1.502534
C14	H36	1.089954
C15	C16	1.394259
C15	C17	1.389499
C16	H38	1.082676
C16	C18	1.388003
C17	C19	1.388406
C17	H39	1.082950
C18	C20	1.390919
C19	H40	1.082284
C19	C20	1.383325
C20	H41	1.082841
C21	C23	1.389538
C21	C22	1.389152
C22	H42	1.082895
C22	C24	1.385627
C23	H43	1.082511
C23	C25	1.388533
C24	H44	1.082439
C24	C26	1.388150
C25	H45	1.082468
C25	C26	1.387726
C26	H46	1.082047

Solvation input


CPCM Dielectric	-0.02425158Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1958.44431313	Eh
Nuclear Repulsion	2695.35965158	Eh
Electronic Energy	-4653.80396471	Eh
One Electron Energy	-8046.00348415	Eh
Two Electron Energy	3392.19951944	Eh
Potential Energy	-3911.01506265	Eh
Kinetic Energy	1952.57074952	Eh
Virial Ratio	2.00300812
Dispersion correction	-0.027207885	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.17109	-1.33542	-0.16433
y	20.45472	-18.82855	1.62617
z	-7.82788	7.89239	0.06450
μ [Debye]			4.15769

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.44431313	Eh
Final Single Point Energy	-1958.47152102
CPCM Dielectric	-0.02425158	Eh
Nuclear Repulsion	2695.35965158	Eh
Dispersion correction	-0.027207885	Eh

Report data

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