Permethrin_trans_CONF22_water

Title:	Permethrin_trans_CONF22_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417744
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_CONF22_water
Cl	4.031426	-3.283465	1.300146
Cl	4.951366	-4.100644	-1.308772
O	-1.722721	-1.414387	-0.949151
O	-0.721416	-1.380926	1.056588
O	-2.822553	3.511726	-0.105037
C	1.577998	-0.188017	-0.771695
C	1.920976	-1.569640	-0.290105
C	0.583433	-1.318739	-0.952454
C	2.205678	0.350670	-2.033709
C	1.343586	0.877500	0.269959
C	2.903477	-2.405983	-0.988945
C	-0.654245	-1.379263	-0.150159
C	3.828779	-3.156293	-0.404800
C	-3.028425	-1.427913	-0.376427
C	-3.650279	-0.057675	-0.340352
C	-2.888944	1.100464	-0.236414
C	-5.038654	0.034910	-0.387313
C	-3.523369	2.334939	-0.160574
C	-5.657083	1.273254	-0.320853
C	-4.905718	2.432431	-0.200531
C	-1.654118	3.593640	0.611489
C	-1.508270	3.006976	1.862902
C	-0.631140	4.352175	0.060256
C	-0.320743	3.184526	2.557987
C	0.545804	4.531757	0.773395
C	0.709465	3.945098	2.020462
H	1.881357	-1.691053	0.786269
H	0.474550	-1.665491	-1.973892
H	3.204324	0.739105	-1.827027
H	2.291429	-0.394918	-2.822887
H	1.605490	1.173376	-2.425545
H	2.272577	1.421817	0.446416
H	0.600477	1.598549	-0.076527
H	1.014200	0.479176	1.226679
H	2.879945	-2.416661	-2.072157
H	-3.622993	-2.088506	-1.006416
H	-3.009242	-1.863081	0.624436
H	-1.807095	1.061415	-0.221411
H	-5.636133	-0.863386	-0.482489
H	-6.736163	1.339747	-0.362111
H	-5.384669	3.401649	-0.148860
H	-2.308065	2.422318	2.299489
H	-0.759964	4.804664	-0.914845
H	-0.205844	2.726642	3.531731
H	1.341452	5.125601	0.343006
H	1.631713	4.078343	2.569880

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	1.721650
Cl2	C13	1.723127
O3	C14	1.425854
O3	C12	1.334640
O4	C12	1.208616
O5	C21	1.373084
O5	C18	1.370786
C6	C9	1.508922
C6	C8	1.516696
C6	C7	1.502812
C6	C10	1.508416
C7	C8	1.513499
C7	H27	1.083924
C7	C11	1.467363
C8	H28	1.084172
C8	C12	1.476207
C9	H31	1.091149
C9	H29	1.091280
C9	H30	1.089062
C10	H32	1.091074
C10	H33	1.091868
C10	H34	1.087415
C11	H35	1.083520
C11	C13	1.326791
C14	C15	1.505176
C14	H36	1.089394
C14	H37	1.091543
C15	C16	1.389863
C15	C17	1.392251
C16	H38	1.082657
C16	C18	1.390027
C17	C19	1.385773
C17	H39	1.083040
C18	C20	1.386359
C19	C20	1.386621
C19	H40	1.081914
C20	H41	1.082334
C21	C22	1.389777
C21	C23	1.387702
C22	C24	1.387403
C22	H42	1.082638
C23	H43	1.082665
C23	C25	1.387809
C24	H44	1.082145
C24	C26	1.388788
C25	C26	1.387851
C25	H45	1.082100
C26	H46	1.081737

Solvation input


CPCM Dielectric	-0.03031119Eh
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	-1958.43675624	Eh
Nuclear Repulsion	2539.80262085	Eh
Electronic Energy	-4498.23937709	Eh
One Electron Energy	-7733.25090138	Eh
Two Electron Energy	3235.01152429	Eh
Potential Energy	-3910.98303438	Eh
Kinetic Energy	1952.54627814	Eh
Virial Ratio	2.00301682
Dispersion correction	-0.025420619	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.16584	21.55271	-0.61313
y	27.96344	-27.54160	0.42184
z	-2.49289	1.37153	-1.12135
μ [Debye]			3.42088

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.43675624	Eh
Final Single Point Energy	-1958.46217686
CPCM Dielectric	-0.03031119	Eh
Nuclear Repulsion	2539.80262085	Eh
Dispersion correction	-0.025420619	Eh

Report data

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