Permethrin_trans_CONF88_water

Title:	Permethrin_trans_CONF88_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417692
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_CONF88_water
Cl	-0.075083	-1.391846	2.165765
Cl	1.310339	-3.254356	3.891415
O	-1.279792	-1.839030	-1.665092
O	0.404889	-0.375479	-1.809393
O	-1.816408	3.618584	0.081168
C	2.231376	-2.877301	-1.262926
C	1.924429	-2.180348	0.013916
C	0.784933	-2.564236	-0.915285
C	2.586867	-4.343685	-1.221656
C	2.955891	-2.120160	-2.347732
C	2.020630	-2.834056	1.336325
C	-0.005344	-1.475650	-1.515308
C	1.199567	-2.534727	2.333517
C	-2.233113	-0.818442	-2.000238
C	-2.423218	0.117771	-0.840824
C	-2.064458	1.453097	-0.957675
C	-2.906104	-0.365735	0.372523
C	-2.154302	2.291155	0.146105
C	-3.015273	0.485979	1.460590
C	-2.628440	1.815327	1.359091
C	-0.737145	4.017118	-0.668332
C	0.438305	3.277359	-0.738955
C	-0.846675	5.237346	-1.320182
C	1.501406	3.768591	-1.483447
C	0.229821	5.721100	-2.050124
C	1.404668	4.987484	-2.142228
H	2.143602	-1.115565	0.023896
H	0.199480	-3.423365	-0.608969
H	2.392225	-4.809099	-2.189165
H	3.647759	-4.472439	-0.999311
H	2.017958	-4.893616	-0.471556
H	2.660006	-2.476584	-3.335570
H	2.788211	-1.046949	-2.309588
H	4.029911	-2.285330	-2.247470
H	2.798363	-3.568449	1.513526
H	-1.933241	-0.285590	-2.903678
H	-3.148302	-1.365724	-2.220191
H	-1.696935	1.825354	-1.906071
H	-3.192952	-1.405331	0.469799
H	-3.390934	0.112559	2.404012
H	-2.694451	2.476895	2.213402
H	0.533531	2.329597	-0.224005
H	-1.766266	5.804792	-1.251898
H	2.414679	3.190892	-1.541901
H	0.142077	6.674003	-2.555468
H	2.238945	5.363029	-2.719471

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	1.720189
Cl2	C13	1.719646
O3	C12	1.333678
O3	C14	1.436225
O4	C12	1.210435
O5	C18	1.371298
O5	C21	1.373094
C6	C8	1.520218
C6	C9	1.509423
C6	C7	1.486703
C6	C10	1.508307
C7	H27	1.087152
C7	C8	1.519617
C7	C11	1.478294
C8	C12	1.472951
C8	H28	1.083830
C9	H30	1.091562
C9	H29	1.091132
C9	H31	1.090290
C10	H34	1.091262
C10	H33	1.086901
C10	H32	1.091059
C11	H35	1.084252
C11	C13	1.325947
C14	C15	1.502290
C14	H36	1.090898
C14	H37	1.088792
C15	C17	1.392540
C15	C16	1.387609
C16	C18	1.388792
C16	H38	1.083099
C17	C19	1.386082
C17	H39	1.082822
C18	C20	1.386562
C19	C20	1.388203
C19	H40	1.081947
C20	H41	1.082533
C21	C23	1.387754
C21	C22	1.390652
C22	C24	1.387718
C22	H42	1.082818
C23	C25	1.387688
C23	H43	1.082730
C24	H44	1.082229
C24	C26	1.388903
C25	H45	1.082172
C25	C26	1.388143
C26	H46	1.081786

Solvation input


CPCM Dielectric	-0.02897162Eh
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	-1958.43300543	Eh
Nuclear Repulsion	2617.80279242	Eh
Electronic Energy	-4576.23579785	Eh
One Electron Energy	-7890.40979884	Eh
Two Electron Energy	3314.17400099	Eh
Potential Energy	-3911.00039139	Eh
Kinetic Energy	1952.56738596	Eh
Virial Ratio	2.00300405
Dispersion correction	-0.025579165	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.26229	-7.75845	0.50385
y	3.62343	-5.08707	-1.46364
z	-27.33727	26.59610	-0.74117
μ [Debye]			4.36231

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.43300543	Eh
Final Single Point Energy	-1958.4585846
CPCM Dielectric	-0.02897162	Eh
Nuclear Repulsion	2617.80279242	Eh
Dispersion correction	-0.025579165	Eh

Report data

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