Permethrin_trans_CONF58_water

Title:	Permethrin_trans_CONF58_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417719
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_CONF58_water
Cl	4.812412	-1.501344	0.494843
Cl	5.142458	-4.304929	-0.101742
O	-1.579968	-1.974376	0.732190
O	-0.130774	-0.273337	0.866350
O	-3.448698	3.416822	0.160168
C	0.930280	-1.721948	-1.744745
C	1.879665	-1.907408	-0.593408
C	0.410651	-2.224816	-0.413027
C	0.910266	-2.715584	-2.879653
C	0.645665	-0.309930	-2.194835
C	2.840012	-3.016343	-0.553637
C	-0.425663	-1.372709	0.456311
C	4.089142	-2.940871	-0.112809
C	-2.568513	-1.246253	1.479270
C	-3.240194	-0.221348	0.611203
C	-3.022260	1.132628	0.827682
C	-4.061370	-0.632629	-0.435820
C	-3.600971	2.067194	-0.021925
C	-4.648021	0.309746	-1.265280
C	-4.412269	1.663433	-1.071392
C	-2.243587	3.946836	0.543656
C	-2.298091	5.111262	1.298819
C	-1.020460	3.408133	0.160982
C	-1.120183	5.739393	1.674714
C	0.149867	4.042021	0.556288
C	0.109334	5.206290	1.311218
H	2.207815	-0.983806	-0.130512
H	0.142548	-3.275322	-0.400852
H	-0.040511	-2.653185	-3.411291
H	1.704424	-2.496036	-3.595219
H	1.030775	-3.746166	-2.548923
H	0.775350	0.429640	-1.407686
H	1.325500	-0.043274	-3.005561
H	-0.372941	-0.223993	-2.577674
H	2.507032	-3.985883	-0.904482
H	-3.275889	-2.007709	1.802376
H	-2.126234	-0.795172	2.368189
H	-2.397133	1.449846	1.653267
H	-4.244902	-1.687436	-0.598796
H	-5.289219	-0.007149	-2.077019
H	-4.859086	2.402219	-1.724491
H	-3.258151	5.523117	1.583532
H	-0.967076	2.508728	-0.439320
H	-1.168078	6.647765	2.260920
H	1.101578	3.618857	0.262370
H	1.026794	5.694110	1.611889

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	1.721801
Cl2	C13	1.723442
O3	C14	1.437189
O3	C12	1.330614
O4	C12	1.209839
O5	C18	1.370343
O5	C21	1.371230
C6	C10	1.509100
C6	C7	1.503763
C6	C9	1.508552
C6	C8	1.515376
C7	C11	1.467510
C7	C8	1.513700
C7	H27	1.083972
C8	H28	1.084246
C8	C12	1.476908
C9	H31	1.089038
C9	H29	1.091105
C9	H30	1.091294
C10	H34	1.091563
C10	H32	1.087835
C10	H33	1.091127
C11	C13	1.326782
C11	H35	1.083502
C14	C15	1.501708
C14	H37	1.090533
C14	H36	1.088390
C15	C16	1.388384
C15	C17	1.392745
C16	H38	1.083052
C16	C18	1.389299
C17	H39	1.082988
C17	C19	1.385725
C18	C20	1.386582
C19	H40	1.081886
C19	C20	1.387674
C20	H41	1.082584
C21	C23	1.390209
C21	C22	1.388931
C22	H42	1.082775
C22	C24	1.386836
C23	H43	1.082655
C23	C25	1.388433
C24	H44	1.082160
C24	C26	1.388539
C25	C26	1.388195
C25	H45	1.082224
C26	H46	1.081714

Solvation input


CPCM Dielectric	-0.03003153Eh
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	-1958.43603376	Eh
Nuclear Repulsion	2499.36415833	Eh
Electronic Energy	-4457.80019209	Eh
One Electron Energy	-7652.84223938	Eh
Two Electron Energy	3195.04204729	Eh
Potential Energy	-3910.99105254	Eh
Kinetic Energy	1952.55501878	Eh
Virial Ratio	2.00301196
Dispersion correction	-0.023273322	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.84125	27.73555	-1.10570
y	14.14696	-15.26261	-1.11565
z	-11.17760	10.32386	-0.85374
μ [Debye]			4.54415

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.43603376	Eh
Final Single Point Energy	-1958.45930708
CPCM Dielectric	-0.03003153	Eh
Nuclear Repulsion	2499.36415833	Eh
Dispersion correction	-0.023273322	Eh

Report data

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