Permethrin_trans_CONF137_water

Title:	Permethrin_trans_CONF137_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417763
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_CONF137_water
Cl	3.896466	-1.703189	1.847680
Cl	5.152271	-3.801998	0.317727
O	-1.019216	-1.427442	0.760093
O	-1.963014	-2.857955	-0.675662
O	-3.155753	3.455950	-0.039761
C	1.052532	-1.211228	-1.565993
C	1.625130	-1.859313	-0.334609
C	0.330715	-2.378509	-0.926422
C	1.664293	-1.468864	-2.921181
C	0.513500	0.191373	-1.422063
C	2.807094	-2.727237	-0.399561
C	-0.991806	-2.251228	-0.278602
C	3.808322	-2.734277	0.471442
C	-2.283322	-1.165957	1.393972
C	-3.087643	-0.160906	0.620093
C	-2.705195	1.178152	0.642968
C	-4.205946	-0.547831	-0.109627
C	-3.438315	2.115749	-0.070882
C	-4.935219	0.400636	-0.813226
C	-4.552636	1.731836	-0.806471
C	-1.854580	3.881064	0.081240
C	-1.592791	4.891062	0.995215
C	-0.845047	3.367489	-0.723268
C	-0.302994	5.394220	1.101372
C	0.442477	3.867409	-0.594645
C	0.719755	4.880444	0.315326
H	1.528043	-1.269278	0.568553
H	0.409053	-3.304314	-1.485625
H	2.540738	-0.836376	-3.071245
H	1.966126	-2.505276	-3.066082
H	0.944635	-1.227142	-3.705174
H	1.271196	0.906817	-1.746305
H	-0.366424	0.335784	-2.051990
H	0.246562	0.446503	-0.399204
H	2.872397	-3.429700	-1.222275
H	-2.838653	-2.093163	1.538319
H	-2.017485	-0.774849	2.374726
H	-1.848566	1.480790	1.234471
H	-4.513082	-1.585319	-0.122484
H	-5.806379	0.100669	-1.380672
H	-5.118052	2.472382	-1.357595
H	-2.391690	5.283218	1.612389
H	-1.057883	2.590049	-1.446564
H	-0.098721	6.185773	1.810827
H	1.231021	3.464364	-1.217592
H	1.725033	5.269502	0.407191

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	1.721901
Cl2	C13	1.723327
O3	C14	1.438103
O3	C12	1.325995
O4	C12	1.212031
O5	C21	1.374196
O5	C18	1.370018
C6	C10	1.509490
C6	C9	1.509027
C6	C8	1.514139
C6	C7	1.504722
C7	C11	1.467838
C7	H27	1.083175
C7	C8	1.515030
C8	H28	1.084417
C8	C12	1.478152
C9	H31	1.091321
C9	H30	1.089151
C9	H29	1.091199
C10	H32	1.091374
C10	H34	1.087469
C10	H33	1.091755
C11	C13	1.327085
C11	H35	1.083779
C14	H37	1.088813
C14	C15	1.501982
C14	H36	1.090385
C15	C17	1.390253
C15	C16	1.392791
C16	H38	1.084103
C16	C18	1.387853
C17	C19	1.387977
C17	H39	1.082072
C18	C20	1.389313
C19	C20	1.385102
C19	H40	1.082079
C20	H41	1.082516
C21	C22	1.387076
C21	C23	1.389298
C22	C24	1.388529
C22	H42	1.083019
C23	H43	1.082991
C23	C25	1.387149
C24	C26	1.388470
C24	H44	1.082409
C25	C26	1.389666
C25	H45	1.082733
C26	H46	1.081845

Solvation input


CPCM Dielectric	-0.03152902Eh
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	-1958.43448482	Eh
Nuclear Repulsion	2532.67933609	Eh
Electronic Energy	-4491.11382091	Eh
One Electron Energy	-7718.50727870	Eh
Two Electron Energy	3227.39345778	Eh
Potential Energy	-3910.98026243	Eh
Kinetic Energy	1952.54577760	Eh
Virial Ratio	2.00301591
Dispersion correction	-0.024908804	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.73519	23.09668	0.36149
y	18.66785	-17.88644	0.78141
z	-14.86422	14.60148	-0.26274
μ [Debye]			2.28805

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.43448482	Eh
Final Single Point Energy	-1958.45939363
CPCM Dielectric	-0.03152902	Eh
Nuclear Repulsion	2532.67933609	Eh
Dispersion correction	-0.024908804	Eh

Report data

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