Permethrin_trans_CONF115_water

Title:	Permethrin_trans_CONF115_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417768
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_CONF115_water
Cl	4.893121	-2.428687	-1.866277
Cl	5.165318	-5.085412	-0.777708
O	-0.412670	-1.234755	1.499934
O	0.718158	-0.119215	-0.072505
O	-3.092352	3.863138	-0.134943
C	0.453437	-2.962326	-1.461336
C	1.867819	-2.698069	-1.026504
C	0.734554	-2.517353	-0.040045
C	-0.037429	-4.379872	-1.626473
C	-0.161802	-2.007925	-2.454535
C	2.824196	-3.785846	-0.791032
C	0.374290	-1.165389	0.426702
C	4.112827	-3.760949	-1.105604
C	-0.953727	-0.011615	2.000662
C	-1.982088	0.576593	1.075202
C	-2.026992	1.954070	0.903771
C	-2.905571	-0.234810	0.421504
C	-3.017452	2.517658	0.108514
C	-3.870006	0.339302	-0.392408
C	-3.941268	1.715902	-0.545489
C	-2.779681	4.781460	0.834681
C	-2.175145	5.954679	0.404354
C	-3.106683	4.602597	2.173640
C	-1.895609	6.956693	1.322018
C	-2.807571	5.608452	3.082059
C	-2.203365	6.786970	2.664981
H	2.289337	-1.775799	-1.409678
H	0.616812	-3.295087	0.706137
H	0.329322	-5.054471	-0.854204
H	-1.127689	-4.403090	-1.587053
H	0.267422	-4.779042	-2.595518
H	0.265133	-1.008629	-2.415295
H	-0.008112	-2.388564	-3.465558
H	-1.238507	-1.924011	-2.293333
H	2.459456	-4.684429	-0.308102
H	-1.412959	-0.286449	2.950461
H	-0.160406	0.707281	2.213866
H	-1.286233	2.576606	1.391469
H	-2.880536	-1.310007	0.543169
H	-4.587237	-0.289370	-0.903352
H	-4.701113	2.164401	-1.172492
H	-1.932130	6.082687	-0.642824
H	-3.593594	3.697484	2.513305
H	-1.426637	7.870724	0.982210
H	-3.060168	5.468328	4.124950
H	-1.978231	7.567000	3.379622

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	1.721164
Cl2	C13	1.723211
O3	C14	1.428126
O3	C12	1.332646
O4	C12	1.209104
O5	C21	1.371586
O5	C18	1.369379
C6	C8	1.515617
C6	C7	1.503126
C6	C9	1.509191
C6	C10	1.508590
C7	C8	1.513291
C7	C11	1.467434
C7	H27	1.084012
C8	C12	1.474941
C8	H28	1.084214
C9	H31	1.091476
C9	H30	1.091219
C9	H29	1.089031
C10	H34	1.091935
C10	H32	1.087385
C10	H33	1.091180
C11	H35	1.083378
C11	C13	1.326705
C14	H37	1.091616
C14	C15	1.503327
C14	H36	1.090205
C15	C17	1.392306
C15	C16	1.388830
C16	H38	1.083570
C16	C18	1.389632
C17	H39	1.082348
C17	C19	1.386431
C18	C20	1.387072
C19	C20	1.386917
C19	H40	1.081995
C20	H41	1.082427
C21	C22	1.388196
C21	C23	1.389868
C22	C24	1.387184
C22	H42	1.082601
C23	H43	1.082444
C23	C25	1.387962
C24	C26	1.388189
C24	H44	1.082061
C25	C26	1.388497
C25	H45	1.082156
C26	H46	1.081593

Solvation input


CPCM Dielectric	-0.03238329Eh
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	-1958.43596979	Eh
Nuclear Repulsion	2419.08704310	Eh
Electronic Energy	-4377.52301289	Eh
One Electron Energy	-7492.18131904	Eh
Two Electron Energy	3114.65830615	Eh
Potential Energy	-3910.99764725	Eh
Kinetic Energy	1952.56167746	Eh
Virial Ratio	2.00300851
Dispersion correction	-0.022121941	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.54086	34.02879	-1.51207
y	14.82861	-15.77513	-0.94652
z	4.65945	-3.58141	1.07805
μ [Debye]			5.29795

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.43596979	Eh
Final Single Point Energy	-1958.45809173
CPCM Dielectric	-0.03238329	Eh
Nuclear Repulsion	2419.0870431	Eh
Dispersion correction	-0.022121941	Eh

Report data

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