Permethrin_trans_CONF70_water

Title:	Permethrin_trans_CONF70_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461474
Program:	Orca 5.0.3 - RELEASE
Author:	Alcamí, Manuel
Formula:	C21H20Cl2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Permethrin_trans_CONF70_water
Cl	4.830538	-1.462317	-0.558844
Cl	5.294485	-4.272661	-0.106629
O	-1.413425	-1.790095	1.213689
O	0.072967	-0.218061	0.651978
O	-3.514740	3.649721	0.115432
C	0.608342	-2.512223	-1.520636
C	1.785598	-2.258817	-0.617288
C	0.418674	-2.491990	-0.017488
C	0.452383	-3.851867	-2.196489
C	0.113966	-1.362812	-2.363971
C	2.830362	-3.267532	-0.405831
C	-0.287243	-1.371819	0.638320
C	4.134034	-3.024770	-0.361398
C	-2.262863	-0.796640	1.799714
C	-2.887042	0.090411	0.759263
C	-2.865672	1.468173	0.926387
C	-3.503346	-0.462819	-0.360273
C	-3.455917	2.287557	-0.028070
C	-4.086069	0.365971	-1.305634
C	-4.062529	1.744744	-1.149925
C	-2.436865	4.348687	0.596890
C	-1.126099	4.018144	0.275803
C	-2.715332	5.459624	1.380680
C	-0.093084	4.811559	0.755104
C	-1.672410	6.248504	1.843765
C	-0.357566	5.927283	1.537574
H	2.120567	-1.228406	-0.599663
H	0.237413	-3.463422	0.429336
H	1.077897	-3.903437	-3.089196
H	0.716964	-4.688849	-1.552004
H	-0.582874	-3.994828	-2.509472
H	0.591407	-1.396437	-3.344494
H	-0.964287	-1.433670	-2.519505
H	0.329086	-0.387805	-1.931669
H	2.521693	-4.296899	-0.267904
H	-3.025006	-1.369845	2.326269
H	-1.715615	-0.210758	2.540264
H	-2.387660	1.894520	1.800345
H	-3.533703	-1.536535	-0.495587
H	-4.563612	-0.061942	-2.176997
H	-4.514028	2.392943	-1.890000
H	-0.902546	3.156819	-0.340254
H	-3.741653	5.707000	1.619336
H	0.927912	4.553542	0.507297
H	-1.893348	7.116369	2.450639
H	0.453952	6.541565	1.903485

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	1.722023
Cl2	C13	1.723016
O3	C14	1.432454
O3	C12	1.332025
O4	C12	1.208758
O5	C21	1.371922
O5	C18	1.370965
C6	C9	1.508558
C6	C7	1.505385
C6	C8	1.515202
C6	C10	1.508896
C7	C11	1.467567
C7	C8	1.510831
C7	H27	1.083634
C8	H28	1.084522
C8	C12	1.477561
C9	H31	1.090941
C9	H30	1.088992
C9	H29	1.091262
C10	H32	1.091103
C10	H34	1.088026
C10	H33	1.091715
C11	H35	1.083465
C11	C13	1.326826
C14	C15	1.502996
C14	H37	1.091399
C14	H36	1.089351
C15	C16	1.388026
C15	C17	1.392571
C16	H38	1.083545
C16	C18	1.389521
C17	H39	1.082635
C17	C19	1.385701
C18	C20	1.386067
C19	C20	1.387737
C19	H40	1.081864
C20	H41	1.082462
C21	C23	1.387823
C21	C22	1.389411
C22	H42	1.082304
C22	C24	1.387933
C23	H43	1.082352
C23	C25	1.387251
C24	C26	1.388182
C24	H44	1.081857
C25	H45	1.081804
C25	C26	1.387714
C26	H46	1.081570

Solvation input


CPCM Dielectric	-0.03122512Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1958.43613291	Eh
Nuclear Repulsion	2471.12958348	Eh
Electronic Energy	-4429.56571639	Eh
One Electron Energy	-7596.40664594	Eh
Two Electron Energy	3166.84092955	Eh
Potential Energy	-3911.00180535	Eh
Kinetic Energy	1952.56567245	Eh
Virial Ratio	2.00300654
Dispersion correction	-0.022876256	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.52627	30.33017	-1.19610
y	10.45056	-11.76283	-1.31228
z	-5.90549	5.76629	-0.13920
μ [Debye]			4.52704

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.43613291	Eh
Final Single Point Energy	-1958.45900916
CPCM Dielectric	-0.03122512	Eh
Nuclear Repulsion	2471.12958348	Eh
Dispersion correction	-0.022876256	Eh

Report data

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