Permethrin_trans_CONF188_water

Title:	Permethrin_trans_CONF188_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417749
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_CONF188_water
Cl	5.163194	-3.543337	-1.013811
Cl	4.365513	-6.310751	-0.847372
O	-0.506563	-1.468040	1.248436
O	1.314489	-0.443644	0.454045
O	-1.852392	4.387480	1.427563
C	0.866777	-2.594914	-1.816403
C	2.063181	-2.945428	-0.976650
C	0.740565	-2.642285	-0.305439
C	0.133196	-3.674076	-2.574301
C	0.880842	-1.273652	-2.544563
C	2.579311	-4.317945	-0.909179
C	0.584114	-1.406304	0.483682
C	3.859656	-4.665010	-0.922273
C	-0.859651	-0.304890	1.992651
C	-1.416654	0.794218	1.128822
C	-1.398830	2.092204	1.626689
C	-2.002737	0.544174	-0.107180
C	-1.954715	3.128823	0.893296
C	-2.541526	1.594598	-0.838152
C	-2.523394	2.892160	-0.352107
C	-2.880004	5.285172	1.274255
C	-4.214217	4.911535	1.382415
C	-2.530688	6.611765	1.065245
C	-5.199571	5.881474	1.265796
C	-3.526971	7.572627	0.963813
C	-4.864307	7.212685	1.055355
H	2.804015	-2.157680	-0.900777
H	0.185446	-3.493220	0.073026
H	0.040835	-4.604008	-2.015519
H	-0.875937	-3.337954	-2.817192
H	0.643936	-3.894109	-3.513308
H	1.247929	-1.425139	-3.560826
H	-0.127102	-0.860657	-2.617492
H	1.519505	-0.528078	-2.077295
H	1.858827	-5.124464	-0.840765
H	-1.618315	-0.648034	2.696265
H	-0.011189	0.054999	2.577996
H	-0.945747	2.300244	2.589432
H	-2.044503	-0.457520	-0.514499
H	-2.984568	1.399561	-1.805876
H	-2.941435	3.698739	-0.940329
H	-4.491201	3.879951	1.558828
H	-1.487437	6.890474	0.987918
H	-6.238447	5.589706	1.346760
H	-3.251315	8.606636	0.803249
H	-5.638911	7.962690	0.967780

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	1.722133
Cl2	C13	1.723359
O3	C14	1.425288
O3	C12	1.333505
O4	C12	1.208735
O5	C21	1.373077
O5	C18	1.371178
C6	C10	1.508691
C6	C7	1.503139
C6	C9	1.509020
C6	C8	1.516966
C7	C11	1.467905
C7	C8	1.513847
C7	H27	1.084038
C8	H28	1.084197
C8	C12	1.474733
C9	H30	1.091019
C9	H31	1.091331
C9	H29	1.088826
C10	H32	1.091097
C10	H33	1.091712
C10	H34	1.087249
C11	C13	1.326616
C11	H35	1.083628
C14	H37	1.091804
C14	C15	1.504823
C14	H36	1.090134
C15	C17	1.390581
C15	C16	1.390308
C16	H38	1.084177
C16	C18	1.386165
C17	C19	1.388526
C17	H39	1.082148
C18	C20	1.389401
C19	C20	1.385726
C19	H40	1.082042
C20	H41	1.082281
C21	C23	1.387644
C21	C22	1.389758
C22	H42	1.082593
C22	C24	1.387553
C23	C25	1.387849
C23	H43	1.082604
C24	H44	1.082103
C24	C26	1.388816
C25	H45	1.082101
C25	C26	1.387950
C26	H46	1.081752

Solvation input


CPCM Dielectric	-0.03276087Eh
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	-1958.43624537	Eh
Nuclear Repulsion	2385.77856263	Eh
Electronic Energy	-4344.21480800	Eh
One Electron Energy	-7425.40041512	Eh
Two Electron Energy	3081.18560713	Eh
Potential Energy	-3910.98540303	Eh
Kinetic Energy	1952.54915766	Eh
Virial Ratio	2.00301508
Dispersion correction	-0.022061677	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.89490	33.52465	-2.37025
y	26.22353	-26.67761	-0.45408
z	-4.85946	4.45098	-0.40847
μ [Debye]			6.22150

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.43624537	Eh
Final Single Point Energy	-1958.45830704
CPCM Dielectric	-0.03276087	Eh
Nuclear Repulsion	2385.77856263	Eh
Dispersion correction	-0.022061677	Eh

Report data

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