Permethrin_trans_CONF256_water

Title:	Permethrin_trans_CONF256_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410925
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_CONF256_water
Cl	1.505120	-4.688641	-1.121640
Cl	4.376443	-4.839166	-1.391868
O	-1.219725	-1.239335	-1.636971
O	-0.956727	-1.785024	0.515653
O	-1.684479	3.517897	-0.146290
C	1.867295	-0.454191	-0.179204
C	1.975082	-1.911590	0.124462
C	0.957311	-1.454622	-0.884618
C	2.917793	0.186347	-1.052055
C	1.316294	0.474302	0.874769
C	3.133887	-2.711461	-0.330622
C	-0.478725	-1.528283	-0.565202
C	3.020355	-3.913443	-0.876205
C	-2.624125	-1.074953	-1.438653
C	-2.937165	0.140255	-0.610855
C	-2.158492	1.288065	-0.720209
C	-4.018422	0.127960	0.260739
C	-2.466340	2.404763	0.038685
C	-4.327362	1.260696	1.001898
C	-3.556439	2.407814	0.900037
C	-1.229138	4.219044	0.940483
C	-1.070067	5.588502	0.777006
C	-0.884038	3.602923	2.137847
C	-0.564545	6.347346	1.822464
C	-0.390812	4.378119	3.178495
C	-0.229462	5.749082	3.029708
H	1.566173	-2.218666	1.083964
H	1.195877	-1.614399	-1.930266
H	3.774409	0.499179	-0.452020
H	3.282914	-0.483791	-1.830765
H	2.516049	1.074381	-1.542118
H	0.599989	-0.005027	1.539104
H	2.132801	0.850516	1.493658
H	0.829961	1.337220	0.415825
H	4.130766	-2.306579	-0.196816
H	-3.031688	-0.968279	-2.443918
H	-3.064614	-1.971260	-0.997868
H	-1.305992	1.326672	-1.387651
H	-4.618764	-0.767304	0.364302
H	-5.174994	1.249050	1.674144
H	-3.803137	3.285683	1.483297
H	-1.337479	6.054411	-0.163109
H	-0.991622	2.533120	2.267343
H	-0.441094	7.414370	1.690850
H	-0.125138	3.898712	4.111631
H	0.156812	6.344746	3.845779

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	1.719624
Cl2	C13	1.721001
O3	C12	1.334639
O3	C14	1.427827
O4	C12	1.209400
O5	C18	1.372804
O5	C21	1.371138
C6	C7	1.492596
C6	C8	1.525301
C6	C10	1.508828
C6	C9	1.508544
C7	C11	1.479772
C7	H27	1.087266
C7	C8	1.504301
C8	H28	1.084353
C8	C12	1.472974
C9	H31	1.090947
C9	H29	1.091649
C9	H30	1.090315
C10	H32	1.088205
C10	H33	1.091441
C10	H34	1.091685
C11	C13	1.324882
C11	H35	1.084251
C14	C15	1.503321
C14	H36	1.089975
C14	H37	1.091645
C15	C16	1.391315
C15	C17	1.388864
C16	C18	1.384812
C16	H38	1.083386
C17	C19	1.388471
C17	H39	1.082882
C18	C20	1.389335
C19	H40	1.081910
C19	C20	1.385849
C20	H41	1.082454
C21	C23	1.390101
C21	C22	1.388324
C22	H42	1.082773
C22	C24	1.387220
C23	H43	1.082969
C23	C25	1.388218
C24	H44	1.082175
C24	C26	1.388394
C25	H45	1.082200
C25	C26	1.388420
C26	H46	1.081663

Solvation input


CPCM Dielectric	-0.03016554Eh
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	-1958.43377501	Eh
Nuclear Repulsion	2532.90289513	Eh
Electronic Energy	-4491.33667015	Eh
One Electron Energy	-7719.92188267	Eh
Two Electron Energy	3228.58521252	Eh
Potential Energy	-3911.00446325	Eh
Kinetic Energy	1952.57068823	Eh
Virial Ratio	2.00300275
Dispersion correction	-0.025092658	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.50977	11.67327	0.16350
y	36.84705	-35.63975	1.20730
z	11.78330	-11.77269	0.01062
μ [Debye]			3.09686

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.43377501	Eh
Final Single Point Energy	-1958.45886767
CPCM Dielectric	-0.03016554	Eh
Nuclear Repulsion	2532.90289513	Eh
Dispersion correction	-0.025092658	Eh

Report data

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