Permethrin_trans_CONF34_water

Title:	Permethrin_trans_CONF34_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410918
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_CONF34_water
Cl	3.174380	0.137579	-1.685253
Cl	4.421385	0.710991	0.852707
O	-1.420167	-2.027604	-0.751884
O	-2.005356	-2.596264	1.325575
O	-2.176290	2.731047	0.825242
C	1.293241	-3.321291	0.034433
C	1.358152	-1.822191	-0.056812
C	0.295447	-2.477509	0.801308
C	2.308525	-4.057091	0.874431
C	0.884940	-4.088860	-1.198484
C	2.412454	-1.045615	0.611074
C	-1.147280	-2.384662	0.498462
C	3.216721	-0.181376	0.005474
C	-2.780691	-1.780961	-1.097951
C	-3.306576	-0.504543	-0.498229
C	-2.445165	0.520681	-0.122307
C	-4.679896	-0.339927	-0.362320
C	-2.965743	1.701455	0.391162
C	-5.185958	0.847633	0.146442
C	-4.337219	1.874621	0.526583
C	-0.878236	2.830948	0.375917
C	-0.603360	3.003453	-0.974700
C	0.140624	2.810042	1.314538
C	0.714279	3.148270	-1.382373
C	1.455375	2.967647	0.894190
C	1.746585	3.131210	-0.452255
H	1.014002	-1.415204	-1.000284
H	0.474678	-2.452999	1.870571
H	3.233299	-4.201612	0.313213
H	2.554856	-3.534496	1.797891
H	1.927790	-5.043165	1.145014
H	0.256023	-3.517854	-1.877044
H	1.777656	-4.382287	-1.753130
H	0.352720	-5.002312	-0.927529
H	2.547623	-1.180927	1.677512
H	-2.777847	-1.710147	-2.185758
H	-3.414078	-2.627555	-0.826467
H	-1.373798	0.400433	-0.221112
H	-5.352675	-1.139031	-0.647875
H	-6.255047	0.975391	0.253643
H	-4.731097	2.798554	0.930309
H	-1.407003	3.024157	-1.700657
H	-0.091216	2.676184	2.363548
H	0.932821	3.279485	-2.434080
H	2.252763	2.952873	1.625313
H	2.771791	3.244815	-0.777061

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	1.721070
Cl2	C13	1.722016
O3	C14	1.425349
O3	C12	1.328655
O4	C12	1.210449
O5	C18	1.368109
O5	C21	1.377250
C6	C8	1.515143
C6	C9	1.509238
C6	C7	1.503276
C6	C10	1.508627
C7	C8	1.514976
C7	H27	1.083613
C7	C11	1.469930
C8	H28	1.084457
C8	C12	1.477091
C9	H30	1.089295
C9	H29	1.091356
C9	H31	1.091108
C10	H34	1.091361
C10	H33	1.091180
C10	H32	1.087211
C11	H35	1.083453
C11	C13	1.326841
C14	H36	1.090113
C14	H37	1.091606
C14	C15	1.505146
C15	C16	1.390838
C15	C17	1.389812
C16	C18	1.388841
C16	H38	1.082612
C17	H39	1.082931
C17	C19	1.387529
C18	C20	1.388982
C19	H40	1.082019
C19	C20	1.385485
C20	H41	1.082491
C21	C22	1.389058
C21	C23	1.385468
C22	H42	1.083182
C22	C24	1.386846
C23	H43	1.082631
C23	C25	1.389281
C24	C26	1.389628
C24	H44	1.082158
C25	H45	1.081937
C25	C26	1.387253
C26	H46	1.081412

Solvation input


CPCM Dielectric	-0.03269791Eh
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	-1958.43433278	Eh
Nuclear Repulsion	2658.04035835	Eh
Electronic Energy	-4616.47469112	Eh
One Electron Energy	-7969.86624578	Eh
Two Electron Energy	3353.39155466	Eh
Potential Energy	-3910.99207751	Eh
Kinetic Energy	1952.55774474	Eh
Virial Ratio	2.00300969
Dispersion correction	-0.027026011	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.25118	16.74901	0.49783
y	-16.68401	15.72118	-0.96283
z	-0.85910	-0.27738	-1.13648
μ [Debye]			3.99189

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.43433278	Eh
Final Single Point Energy	-1958.46135879
CPCM Dielectric	-0.03269791	Eh
Nuclear Repulsion	2658.04035835	Eh
Dispersion correction	-0.027026011	Eh

Report data

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