Permethrin_trans_CONF76_water

Title:	Permethrin_trans_CONF76_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417702
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_CONF76_water
Cl	3.277379	-0.402362	1.978221
Cl	3.306518	-2.850558	3.502888
O	-1.789197	-2.057634	-1.227293
O	-0.273721	-0.472727	-1.668424
O	-2.691748	3.437096	0.134972
C	1.739835	-2.863168	-1.473688
C	1.728574	-2.102384	-0.180781
C	0.419962	-2.586788	-0.784756
C	2.179929	-4.307313	-1.491895
C	2.136557	-2.115866	-2.723030
C	2.174570	-2.698712	1.082589
C	-0.545720	-1.584211	-1.275468
C	2.829233	-2.063487	2.046390
C	-2.865342	-1.170354	-1.576165
C	-3.095323	-0.156629	-0.492267
C	-2.812830	1.183223	-0.718753
C	-3.557258	-0.564533	0.756645
C	-2.956537	2.102735	0.312143
C	-3.724635	0.366782	1.769199
C	-3.413190	1.703183	1.558438
C	-1.593766	3.825356	-0.592191
C	-1.715333	4.996947	-1.326731
C	-0.392187	3.125702	-0.567780
C	-0.626134	5.469497	-2.044928
C	0.684078	3.604396	-1.301771
C	0.575087	4.773422	-2.043352
H	1.903594	-1.037702	-0.285744
H	-0.032203	-3.449344	-0.309046
H	3.269148	-4.373629	-1.492322
H	1.808647	-4.880333	-0.643500
H	1.817530	-4.796130	-2.397325
H	3.204200	-2.253928	-2.900538
H	1.605768	-2.506154	-3.593068
H	1.952392	-1.046488	-2.663887
H	1.946523	-3.743302	1.257790
H	-2.674913	-0.693232	-2.538145
H	-3.727625	-1.825066	-1.688511
H	-2.465963	1.499899	-1.694675
H	-3.788327	-1.607237	0.936662
H	-4.088962	0.052522	2.738257
H	-3.525365	2.429273	2.353514
H	-2.655230	5.534514	-1.332823
H	-0.285537	2.218158	0.012658
H	-0.724695	6.383641	-2.615653
H	1.617167	3.056237	-1.285365
H	1.419435	5.139556	-2.611921

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	1.721865
Cl2	C13	1.722982
O3	C12	1.331422
O3	C14	1.437729
O4	C12	1.209874
O5	C18	1.371868
O5	C21	1.372981
C6	C8	1.514291
C6	C9	1.509824
C6	C10	1.508875
C6	C7	1.500176
C7	H27	1.084065
C7	C8	1.520493
C7	C11	1.466500
C8	H28	1.083862
C8	C12	1.475974
C9	H31	1.090907
C9	H29	1.091236
C9	H30	1.089025
C10	H32	1.091069
C10	H34	1.086731
C10	H33	1.091342
C11	H35	1.083452
C11	C13	1.327029
C14	H36	1.090557
C14	H37	1.088486
C14	C15	1.501787
C15	C16	1.387913
C15	C17	1.392678
C16	H38	1.083062
C16	C18	1.388849
C17	C19	1.385867
C17	H39	1.083065
C18	C20	1.386155
C19	H40	1.081927
C19	C20	1.388303
C20	H41	1.082560
C21	C23	1.390649
C21	C22	1.388147
C22	H42	1.082784
C22	C24	1.387611
C23	H43	1.082552
C23	C25	1.387889
C24	H44	1.082174
C24	C26	1.388328
C25	H45	1.082314
C25	C26	1.388684
C26	H46	1.081780

Solvation input


CPCM Dielectric	-0.03008297Eh
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	-1958.43568499	Eh
Nuclear Repulsion	2532.68639430	Eh
Electronic Energy	-4491.12207929	Eh
One Electron Energy	-7719.82111830	Eh
Two Electron Energy	3228.69903902	Eh
Potential Energy	-3910.99220169	Eh
Kinetic Energy	1952.55651670	Eh
Virial Ratio	2.00301101
Dispersion correction	-0.022771023	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.11136	11.66917	-0.44219
y	-1.17875	-0.61678	-1.79553
z	-26.71546	25.87274	-0.84272
μ [Debye]			5.16531

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.43568499	Eh
Final Single Point Energy	-1958.45845601
CPCM Dielectric	-0.03008297	Eh
Nuclear Repulsion	2532.6863943	Eh
Dispersion correction	-0.022771023	Eh

Report data

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