Permethrin_trans_CONF67_water

Title:	Permethrin_trans_CONF67_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417710
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_CONF67_water
Cl	3.383425	-4.064354	1.392671
Cl	4.782073	-4.647251	-1.062715
O	-1.698876	-1.533752	-1.665345
O	-1.105140	-1.883799	0.462540
O	-2.025527	3.332167	-0.534502
C	1.531786	-0.582550	-0.766056
C	1.745652	-2.016348	-0.361238
C	0.568453	-1.655923	-1.236714
C	2.398254	0.043368	-1.831140
C	1.127494	0.396743	0.308815
C	2.817612	-2.833380	-0.941399
C	-0.802010	-1.720917	-0.696008
C	3.555529	-3.719324	-0.285276
C	-3.061733	-1.358376	-1.274783
C	-3.271387	-0.076538	-0.517649
C	-2.538002	1.061796	-0.836521
C	-4.214629	-0.018870	0.500557
C	-2.749174	2.237512	-0.134608
C	-4.427695	1.169556	1.185619
C	-3.697849	2.307337	0.878406
C	-1.478114	4.175385	0.397964
C	-1.418414	5.521212	0.063709
C	-0.945444	3.717536	1.597329
C	-0.820087	6.416196	0.938767
C	-0.360531	4.627299	2.467724
C	-0.294958	5.976363	2.146381
H	1.496515	-2.232097	0.671643
H	0.650809	-1.901992	-2.289323
H	3.350076	0.368231	-1.406995
H	2.609823	-0.628063	-2.661755
H	1.901270	0.923344	-2.243164
H	0.535975	1.211714	-0.114905
H	0.554153	-0.054275	1.115323
H	2.021355	0.838529	0.752695
H	3.023696	-2.720425	-1.999040
H	-3.615019	-1.344038	-2.214135
H	-3.415401	-2.213697	-0.695862
H	-1.794866	1.048778	-1.624824
H	-4.779102	-0.904338	0.764662
H	-5.166171	1.210440	1.975553
H	-3.870055	3.228693	1.419802
H	-1.833632	5.863000	-0.875804
H	-0.974572	2.666386	1.855156
H	-0.773793	7.464414	0.674575
H	0.053636	4.271462	3.402188
H	0.164430	6.678025	2.829450

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	1.721677
Cl2	C13	1.723331
O3	C12	1.333797
O3	C14	1.428522
O4	C12	1.208574
O5	C18	1.371805
O5	C21	1.371193
C6	C7	1.505122
C6	C8	1.517122
C6	C10	1.509243
C6	C9	1.508955
C7	C11	1.467388
C7	H27	1.084186
C7	C8	1.510683
C8	H28	1.084121
C8	C12	1.474705
C9	H31	1.091382
C9	H29	1.091513
C9	H30	1.088808
C10	H33	1.087471
C10	H34	1.091417
C10	H32	1.092525
C11	C13	1.326618
C11	H35	1.083436
C14	H36	1.090281
C14	H37	1.091698
C14	C15	1.503435
C15	C17	1.389163
C15	C16	1.391164
C16	H38	1.083440
C16	C18	1.385490
C17	C19	1.388187
C17	H39	1.082790
C18	C20	1.389625
C19	C20	1.386218
C19	H40	1.082134
C20	H41	1.082433
C21	C22	1.387999
C21	C23	1.389906
C22	H42	1.082548
C22	C24	1.387342
C23	H43	1.082700
C23	C25	1.388301
C24	H44	1.081990
C24	C26	1.388361
C25	H45	1.082302
C25	C26	1.388357
C26	H46	1.081642

Solvation input


CPCM Dielectric	-0.03126078Eh
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	-1958.43614253	Eh
Nuclear Repulsion	2498.14481235	Eh
Electronic Energy	-4456.58095488	Eh
One Electron Energy	-7650.16232554	Eh
Two Electron Energy	3193.58137066	Eh
Potential Energy	-3910.99412747	Eh
Kinetic Energy	1952.55798494	Eh
Virial Ratio	2.00301049
Dispersion correction	-0.024038880	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.53303	19.94433	-0.58871
y	34.07728	-32.93124	1.14604
z	-1.19511	0.33483	-0.86028
μ [Debye]			3.93779

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.43614253	Eh
Final Single Point Energy	-1958.46018141
CPCM Dielectric	-0.03126078	Eh
Nuclear Repulsion	2498.14481235	Eh
Dispersion correction	-0.024038880	Eh

Report data

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