Permethrin_trans_CONF29_water

Title:	Permethrin_trans_CONF29_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410921
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_CONF29_water
Cl	1.945941	0.742827	0.016021
Cl	4.034219	-0.028561	1.853103
O	-1.911284	-2.686605	0.696304
O	-1.318091	-2.297824	-1.421421
O	-1.359103	2.285318	1.184989
C	1.337011	-3.771522	-0.695482
C	1.516755	-2.322186	-0.381276
C	0.305122	-3.076060	0.165175
C	2.176790	-4.800798	0.023361
C	1.043264	-4.156610	-2.125041
C	2.532925	-1.829140	0.558293
C	-1.026967	-2.656914	-0.304376
C	2.798210	-0.546594	0.771336
C	-3.215882	-2.172666	0.439410
C	-3.229922	-0.683391	0.225205
C	-2.252974	0.140061	0.775640
C	-4.263862	-0.115694	-0.510137
C	-2.322323	1.509817	0.583929
C	-4.328145	1.260066	-0.681811
C	-3.357885	2.086744	-0.137603
C	-0.576210	3.106139	0.418614
C	-0.361973	2.903657	-0.939638
C	0.050461	4.153359	1.083420
C	0.481974	3.766416	-1.627249
C	0.895227	5.000613	0.383538
C	1.112774	4.816516	-0.975827
H	1.275235	-1.648621	-1.196577
H	0.349124	-3.325759	1.218645
H	1.710533	-5.783452	-0.059839
H	3.169997	-4.867182	-0.423703
H	2.297120	-4.589631	1.085477
H	0.398027	-5.035271	-2.167176
H	0.575285	-3.361844	-2.699634
H	1.978963	-4.413036	-2.624503
H	3.113061	-2.550138	1.121202
H	-3.677467	-2.686691	-0.406099
H	-3.790494	-2.428867	1.329862
H	-1.431736	-0.265579	1.354162
H	-5.021974	-0.750081	-0.952805
H	-5.139753	1.693643	-1.250915
H	-3.406182	3.159572	-0.274916
H	-0.833479	2.084098	-1.465985
H	-0.121381	4.298387	2.142488
H	0.646618	3.607141	-2.684876
H	1.380807	5.813983	0.906602
H	1.767444	5.483554	-1.520214

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	1.720311
Cl2	C13	1.722294
O3	C14	1.425519
O3	C12	1.335761
O4	C12	1.208920
O5	C21	1.368941
O5	C18	1.374943
C6	C10	1.509377
C6	C9	1.510422
C6	C7	1.493857
C6	C8	1.513008
C7	C11	1.469179
C7	H27	1.084775
C7	C8	1.528067
C8	H28	1.083552
C8	C12	1.473303
C9	H30	1.091207
C9	H31	1.089569
C9	H29	1.090838
C10	H34	1.091215
C10	H33	1.086653
C10	H32	1.090941
C11	C13	1.326909
C11	H35	1.083172
C14	C15	1.504666
C14	H37	1.090286
C14	H36	1.091864
C15	C16	1.391215
C15	C17	1.389978
C16	C18	1.384844
C16	H38	1.083357
C17	H39	1.083114
C17	C19	1.387919
C18	C20	1.387747
C19	C20	1.385988
C19	H40	1.081932
C20	H41	1.082658
C21	C23	1.389731
C21	C22	1.389872
C22	H42	1.082144
C22	C24	1.389032
C23	H43	1.082676
C23	C25	1.386111
C24	C26	1.387433
C24	H44	1.082151
C25	H45	1.082107
C25	C26	1.388917
C26	H46	1.081614

Solvation input


CPCM Dielectric	-0.03190952Eh
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	-1958.43526272	Eh
Nuclear Repulsion	2635.17330868	Eh
Electronic Energy	-4593.60857140	Eh
One Electron Energy	-7925.20530981	Eh
Two Electron Energy	3331.59673841	Eh
Potential Energy	-3910.99998582	Eh
Kinetic Energy	1952.56472310	Eh
Virial Ratio	2.00300658
Dispersion correction	-0.025173333	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.78542	12.48714	-0.29827
y	-15.51223	14.12818	-1.38404
z	-11.75852	11.86579	0.10727
μ [Debye]			3.60904

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.43526272	Eh
Final Single Point Energy	-1958.46043606
CPCM Dielectric	-0.03190952	Eh
Nuclear Repulsion	2635.17330868	Eh
Dispersion correction	-0.025173333	Eh

Report data

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