Permethrin_trans_CONF98_water

Title:	Permethrin_trans_CONF98_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417689
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_CONF98_water
Cl	1.898975	0.460264	2.525645
Cl	3.973626	-1.354796	3.373932
O	-1.399499	-1.849349	-0.271652
O	-1.271453	-3.930023	-1.066100
O	-2.218795	3.096786	-1.000587
C	1.626731	-2.018080	-1.225199
C	1.404311	-1.646084	0.218105
C	0.719947	-2.865964	-0.359707
C	2.928162	-2.647539	-1.655831
C	1.041822	-1.103641	-2.273288
C	2.447578	-1.847107	1.230117
C	-0.738830	-2.947080	-0.600418
C	2.727726	-1.022345	2.230711
C	-2.792836	-1.759118	-0.605920
C	-3.222413	-0.360912	-0.279330
C	-2.525666	0.710069	-0.831087
C	-4.296413	-0.122742	0.567338
C	-2.877742	2.007087	-0.495587
C	-4.668274	1.183651	0.860560
C	-3.956350	2.254317	0.345306
C	-0.880838	2.998179	-1.306281
C	-0.465007	3.522017	-2.520540
C	0.034962	2.447187	-0.416578
C	0.884487	3.497795	-2.847450
C	1.377635	2.416257	-0.763277
C	1.808950	2.940527	-1.975567
H	0.774635	-0.776144	0.363856
H	1.139254	-3.828700	-0.087544
H	3.310202	-3.375120	-0.941030
H	2.794427	-3.166058	-2.606687
H	3.693436	-1.882691	-1.799948
H	1.775255	-0.344970	-2.552306
H	0.787973	-1.664355	-3.174986
H	0.148133	-0.581170	-1.938337
H	3.043982	-2.749693	1.168431
H	-2.929768	-1.973816	-1.668346
H	-3.366825	-2.488624	-0.032323
H	-1.707538	0.526699	-1.516453
H	-4.838455	-0.952675	1.002326
H	-5.507219	1.370630	1.517493
H	-4.230083	3.271798	0.593646
H	-1.189617	3.949652	-3.201716
H	-0.289425	2.043987	0.534763
H	1.209228	3.911836	-3.792913
H	2.093227	1.984806	-0.075710
H	2.858929	2.917807	-2.234770

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	1.723933
Cl2	C13	1.723295
O3	C12	1.322718
O3	C14	1.435711
O4	C12	1.211084
O5	C18	1.369920
O5	C21	1.375973
C6	C8	1.513354
C6	C10	1.508909
C6	C9	1.508438
C6	C7	1.506976
C7	C8	1.513383
C7	C11	1.467305
C7	H27	1.083758
C8	H28	1.084782
C8	C12	1.480727
C9	H29	1.089160
C9	H30	1.091272
C9	H31	1.091516
C10	H32	1.091493
C10	H33	1.091741
C10	H34	1.088048
C11	H35	1.083589
C11	C13	1.326614
C14	H36	1.092518
C14	H37	1.091172
C14	C15	1.498725
C15	C16	1.391723
C15	C17	1.388181
C16	C18	1.385198
C16	H38	1.082906
C17	H39	1.082503
C17	C19	1.389576
C18	C20	1.389827
C19	H40	1.081828
C19	C20	1.385153
C20	H41	1.082529
C21	C23	1.390631
C21	C22	1.386271
C22	H42	1.082558
C22	C24	1.388737
C23	H43	1.082981
C23	C25	1.387057
C24	H44	1.082029
C24	C26	1.387573
C25	H45	1.082114
C25	C26	1.389438
C26	H46	1.081739

Solvation input


CPCM Dielectric	-0.03170958Eh
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	-1958.43487473	Eh
Nuclear Repulsion	2621.37608368	Eh
Electronic Energy	-4579.81095841	Eh
One Electron Energy	-7895.55432952	Eh
Two Electron Energy	3315.74337111	Eh
Potential Energy	-3910.98542495	Eh
Kinetic Energy	1952.55055022	Eh
Virial Ratio	2.00301366
Dispersion correction	-0.026866652	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.03268	9.45357	0.42089
y	-1.96669	2.13197	0.16528
z	-27.07217	26.38275	-0.68942
μ [Debye]			2.09566

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.43487473	Eh
Final Single Point Energy	-1958.46174138
CPCM Dielectric	-0.03170958	Eh
Nuclear Repulsion	2621.37608368	Eh
Dispersion correction	-0.026866652	Eh

Report data

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