Permethrin_trans_CONF62_water

Title:	Permethrin_trans_CONF62_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410897
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_CONF62_water
Cl	2.680329	-4.931916	-1.117442
Cl	5.027496	-3.657493	-2.205536
O	-0.859757	0.231126	-1.828538
O	-1.215023	-1.647659	-0.674006
O	-3.169248	3.270160	1.715873
C	1.578243	-0.905182	0.567996
C	1.741280	-1.991988	-0.455128
C	0.991136	-0.722211	-0.817269
C	2.745018	-0.011071	0.910691
C	0.690695	-1.185700	1.755110
C	3.026045	-2.254030	-1.113738
C	-0.460183	-0.792244	-1.075323
C	3.501853	-3.451761	-1.430885
C	-2.259341	0.329975	-2.122308
C	-3.065891	0.703332	-0.911183
C	-2.707387	1.822968	-0.166582
C	-4.172195	-0.050492	-0.540868
C	-3.447056	2.164856	0.956428
C	-4.922284	0.320299	0.566836
C	-4.559458	1.419635	1.327862
C	-1.876921	3.707936	1.869144
C	-1.672064	5.079916	1.841756
C	-0.820591	2.836609	2.107759
C	-0.396901	5.584345	2.056647
C	0.451117	3.354877	2.306218
C	0.670540	4.726350	2.282005
H	1.110030	-2.858430	-0.294080
H	1.523710	-0.015514	-1.443419
H	3.413206	-0.508164	1.615885
H	3.330746	0.283043	0.041064
H	2.385412	0.903892	1.384876
H	1.297959	-1.565842	2.578478
H	0.207706	-0.268304	2.099483
H	-0.083430	-1.922155	1.554147
H	3.643446	-1.402702	-1.374515
H	-2.319800	1.108445	-2.881768
H	-2.625751	-0.597540	-2.565141
H	-1.856670	2.422170	-0.468752
H	-4.447098	-0.925695	-1.115802
H	-5.786853	-0.263131	0.854545
H	-5.133588	1.702347	2.201069
H	-2.505418	5.746788	1.659521
H	-0.978452	1.765497	2.141688
H	-0.240313	6.655029	2.038048
H	1.274365	2.675539	2.487354
H	1.664636	5.122033	2.441178

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	1.721629
Cl2	C13	1.723368
O3	C12	1.332020
O3	C14	1.433495
O4	C12	1.209369
O5	C18	1.369537
O5	C21	1.373044
C6	C8	1.515629
C6	C7	1.501503
C6	C10	1.508533
C6	C9	1.509383
C7	C8	1.518616
C7	H27	1.084036
C7	C11	1.467329
C8	H28	1.084029
C8	C12	1.475745
C9	H30	1.088959
C9	H29	1.091272
C9	H31	1.091478
C10	H34	1.087208
C10	H32	1.091427
C10	H33	1.092468
C11	C13	1.327228
C11	H35	1.083489
C14	H36	1.089243
C14	H37	1.091165
C14	C15	1.502246
C15	C17	1.388990
C15	C16	1.391596
C16	H38	1.083545
C16	C18	1.387497
C17	C19	1.388210
C17	H39	1.082636
C18	C20	1.389516
C19	C20	1.385404
C19	H40	1.081964
C20	H41	1.082609
C21	C22	1.387460
C21	C23	1.389957
C22	C24	1.388044
C22	H42	1.082777
C23	H43	1.083214
C23	C25	1.387526
C24	H44	1.082234
C24	C26	1.387938
C25	H45	1.082611
C25	C26	1.389126
C26	H46	1.081725

Solvation input


CPCM Dielectric	-0.03229383Eh
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	-1958.43637101	Eh
Nuclear Repulsion	2512.80874062	Eh
Electronic Energy	-4471.24511163	Eh
One Electron Energy	-7679.11979426	Eh
Two Electron Energy	3207.87468263	Eh
Potential Energy	-3910.98592632	Eh
Kinetic Energy	1952.54955531	Eh
Virial Ratio	2.00301494
Dispersion correction	-0.023989260	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.31281	16.84729	0.53448
y	28.83492	-27.27463	1.56029
z	16.52926	-16.61309	-0.08383
μ [Debye]			4.19758

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.43637101	Eh
Final Single Point Energy	-1958.46036027
CPCM Dielectric	-0.03229383	Eh
Nuclear Repulsion	2512.80874062	Eh
Dispersion correction	-0.023989260	Eh

Report data

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