Permethrin_trans_CONF18_water

Title:	Permethrin_trans_CONF18_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461430
Program:	Orca 5.0.3 - RELEASE
Author:	Alcamí, Manuel
Formula:	C21H20Cl2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Permethrin_trans_CONF18_water
Cl	3.293075	-4.356734	0.543603
Cl	5.150707	-3.537589	-1.504733
O	-1.417874	-0.646513	-1.724392
O	-1.189724	-1.936216	0.091207
O	-2.883529	2.945555	1.570296
C	1.496745	-0.272008	0.237939
C	1.773708	-1.694419	-0.159347
C	0.727303	-0.898279	-0.908623
C	2.460767	0.825271	-0.139545
C	0.829266	-0.037928	1.570226
C	3.002312	-2.074933	-0.865342
C	-0.700520	-1.240613	-0.767366
C	3.710135	-3.173094	-0.634547
C	-2.832419	-0.789046	-1.700635
C	-3.513040	0.192688	-0.782618
C	-2.810593	1.131858	-0.038486
C	-4.903076	0.153147	-0.711756
C	-3.505458	2.027910	0.768099
C	-5.581099	1.051329	0.095575
C	-4.890290	1.997692	0.837297
C	-1.611118	3.385323	1.296118
C	-1.255498	3.866052	0.042209
C	-0.703690	3.397872	2.344801
C	0.028732	4.351986	-0.155735
C	0.573872	3.899686	2.136477
C	0.947211	4.372046	0.886411
H	1.377885	-2.435926	0.524759
H	1.007040	-0.535358	-1.891206
H	2.872962	0.709591	-1.140993
H	1.954230	1.791674	-0.105822
H	3.292523	0.863189	0.566015
H	1.590170	0.160470	2.326583
H	0.173729	0.833696	1.527627
H	0.243541	-0.887138	1.914517
H	3.368608	-1.413746	-1.641670
H	-3.152960	-0.611983	-2.727340
H	-3.118687	-1.811507	-1.445769
H	-1.730519	1.179210	-0.082693
H	-5.453329	-0.578091	-1.291365
H	-6.661457	1.021854	0.146055
H	-5.417653	2.701783	1.467872
H	-1.968497	3.865513	-0.772605
H	-0.996307	3.021268	3.316632
H	0.308727	4.723736	-1.132447
H	1.280360	3.911147	2.955945
H	1.945478	4.756055	0.724595

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	1.721331
Cl2	C13	1.722013
O3	C14	1.421906
O3	C12	1.335459
O4	C12	1.208442
O5	C21	1.373899
O5	C18	1.368352
C6	C10	1.508413
C6	C7	1.502597
C6	C8	1.516199
C6	C9	1.508593
C7	H27	1.083748
C7	C11	1.467204
C7	C8	1.513346
C8	H28	1.084174
C8	C12	1.475068
C9	H31	1.091362
C9	H29	1.089121
C9	H30	1.091628
C10	H33	1.091454
C10	H32	1.091060
C10	H34	1.087551
C11	C13	1.326739
C11	H35	1.083525
C14	C15	1.506586
C14	H37	1.091940
C14	H36	1.090056
C15	C16	1.388958
C15	C17	1.392403
C16	H38	1.082015
C16	C18	1.391519
C17	C19	1.385002
C17	H39	1.083252
C18	C20	1.386889
C19	H40	1.081938
C19	C20	1.386712
C20	H41	1.082350
C21	C23	1.386838
C21	C22	1.389192
C22	C24	1.387285
C22	H42	1.082723
C23	H43	1.082548
C23	C25	1.388301
C24	H44	1.081925
C24	C26	1.389271
C25	H45	1.082028
C25	C26	1.387505
C26	H46	1.081751

Solvation input


CPCM Dielectric	-0.03126107Eh
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	-1958.43621289	Eh
Nuclear Repulsion	2551.97033079	Eh
Electronic Energy	-4510.40654368	Eh
One Electron Energy	-7757.42602532	Eh
Two Electron Energy	3247.01948164	Eh
Potential Energy	-3910.99314482	Eh
Kinetic Energy	1952.55693193	Eh
Virial Ratio	2.00301107
Dispersion correction	-0.025850883	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.98167	20.04721	0.06553
y	30.82970	-29.26525	1.56445
z	3.98003	-5.19931	-1.21929
μ [Debye]			5.04433

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.43621289	Eh
Final Single Point Energy	-1958.46206377
CPCM Dielectric	-0.03126107	Eh
Nuclear Repulsion	2551.97033079	Eh
Dispersion correction	-0.025850883	Eh

Report data

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