Permethrin_cis_CONF135_octanol

Title:	Permethrin_cis_CONF135_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411266
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H20Cl2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Permethrin_cis_CONF135_octanol
Cl	-1.651932	1.977302	3.061225
Cl	-2.837665	-0.472662	2.105066
O	1.007029	2.545890	-0.937456
O	-0.673955	1.270557	-1.659783
O	1.292432	-3.276481	0.134114
C	-2.540845	3.685222	-1.122664
C	-2.286535	3.104936	0.232010
C	-1.113788	3.430136	-0.705902
C	-2.931085	5.145568	-1.149213
C	-3.221999	2.887605	-2.206737
C	-2.612088	1.707191	0.561677
C	-0.283901	2.304207	-1.174526
C	-2.386151	1.148945	1.744272
C	1.910294	1.449064	-1.096521
C	1.655391	0.369744	-0.079444
C	1.615473	-0.960262	-0.477008
C	1.455312	0.699293	1.258789
C	1.401345	-1.956678	0.468456
C	1.217129	-0.302034	2.186697
C	1.197738	-1.634093	1.801672
C	2.089853	-3.839774	-0.821100
C	1.520359	-4.847087	-1.588741
C	3.425370	-3.492919	-0.988444
C	2.293359	-5.511986	-2.528696
C	4.182393	-4.158828	-1.942343
C	3.625333	-5.168483	-2.714904
H	-2.357484	3.795916	1.065007
H	-0.544283	4.305652	-0.417460
H	-4.010640	5.254897	-1.031033
H	-2.450772	5.713200	-0.351156
H	-2.651078	5.604623	-2.099031
H	-4.304367	2.963746	-2.086781
H	-2.971759	3.299585	-3.185776
H	-2.964286	1.833482	-2.224472
H	-3.087106	1.085258	-0.185676
H	1.870981	1.052192	-2.113376
H	2.897903	1.888681	-0.951715
H	1.737421	-1.209732	-1.524459
H	1.479509	1.732518	1.580809
H	1.053660	-0.047608	3.225499
H	1.015776	-2.417500	2.526455
H	0.480149	-5.110719	-1.444184
H	3.881065	-2.720198	-0.382428
H	1.845952	-6.298472	-3.122619
H	5.222293	-3.887780	-2.072424
H	4.224721	-5.684089	-3.453405

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	1.720354
Cl2	C13	1.721524
O3	C12	1.334584
O3	C14	1.429761
O4	C12	1.206668
O5	C18	1.365843
O5	C21	1.365874
C6	C10	1.508436
C6	C9	1.511821
C6	C7	1.495509
C6	C8	1.508394
C7	C8	1.536480
C7	H27	1.084606
C7	C11	1.472534
C8	H28	1.083542
C8	C12	1.475140
C9	H29	1.091494
C9	H31	1.091462
C9	H30	1.090780
C10	H33	1.091268
C10	H32	1.091654
C10	H34	1.085314
C11	H35	1.082118
C11	C13	1.327109
C14	C15	1.504777
C14	H36	1.092267
C14	H37	1.090689
C15	C17	1.392660
C15	C16	1.388728
C16	C18	1.390179
C16	H38	1.083633
C17	H39	1.082514
C17	C19	1.385785
C18	C20	1.386716
C19	H40	1.081926
C19	C20	1.386723
C20	H41	1.082657
C21	C23	1.389935
C21	C22	1.388624
C22	C24	1.386771
C22	H42	1.082791
C23	C25	1.387963
C23	H43	1.082595
C24	C26	1.388100
C24	H44	1.082348
C25	C26	1.388009
C25	H45	1.082488
C26	H46	1.081896

Solvation input


CPCM Dielectric	-0.02511315Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1958.44555214	Eh
Nuclear Repulsion	2596.27352950	Eh
Electronic Energy	-4554.71908164	Eh
One Electron Energy	-7847.40018959	Eh
Two Electron Energy	3292.68110795	Eh
Potential Energy	-3911.01712326	Eh
Kinetic Energy	1952.57157111	Eh
Virial Ratio	2.00300833
Dispersion correction	-0.025506204	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.81214	-6.29445	0.51769
y	8.37517	-6.83219	1.54298
z	-24.13740	23.52466	-0.61274
μ [Debye]			4.42029

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.44555214	Eh
Final Single Point Energy	-1958.47105835
CPCM Dielectric	-0.02511315	Eh
Nuclear Repulsion	2596.2735295	Eh
Dispersion correction	-0.025506204	Eh

Report data

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