Permethrin_cis_CONF136_octanol

Title:	Permethrin_cis_CONF136_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418082
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_CONF136_octanol
Cl	-5.479707	2.312778	0.280256
Cl	-5.041799	-0.492690	-0.217105
O	0.894222	2.131867	1.560514
O	-0.277577	0.489462	0.609680
O	4.049482	-2.513495	-0.410062
C	-1.260021	2.978635	-1.103260
C	-2.378232	2.588564	-0.177650
C	-0.973274	2.779554	0.372073
C	-1.249517	4.410310	-1.581048
C	-0.725560	2.011161	-2.129858
C	-3.036379	1.278969	-0.253330
C	-0.123609	1.664918	0.836986
C	-4.337263	1.075376	-0.084571
C	1.876303	1.187869	1.994099
C	2.691201	0.658433	0.846402
C	2.952938	-0.702670	0.760994
C	3.199342	1.525192	-0.117033
C	3.715431	-1.195268	-0.291808
C	3.958940	1.021626	-1.161594
C	4.217168	-0.337248	-1.260045
C	3.200216	-3.499691	0.011551
C	1.832201	-3.458796	-0.231691
C	3.774595	-4.594035	0.643001
C	1.041138	-4.523683	0.174489
C	2.972447	-5.657328	1.031745
C	1.603394	-5.625240	0.806031
H	-3.036096	3.404982	0.096796
H	-0.831784	3.694589	0.935714
H	-1.640162	5.096037	-0.828277
H	-0.235656	4.729815	-1.829888
H	-1.861719	4.518154	-2.478560
H	-1.301927	2.101413	-3.052332
H	0.312661	2.251678	-2.367223
H	-0.756526	0.967494	-1.828164
H	-2.440574	0.404775	-0.474004
H	2.504275	1.748446	2.686808
H	1.410903	0.374354	2.554032
H	2.555917	-1.369558	1.517224
H	3.004996	2.588769	-0.057651
H	4.353600	1.692674	-1.913594
H	4.807757	-0.730662	-2.077879
H	1.381219	-2.611138	-0.732510
H	4.842630	-4.614265	0.820915
H	-0.024475	-4.490257	-0.012352
H	3.423544	-6.511511	1.520190
H	0.979410	-6.452724	1.116972

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	1.723207
Cl2	C13	1.724171
O3	C12	1.333234
O3	C14	1.429549
O4	C12	1.207092
O5	C21	1.368062
O5	C18	1.365026
C6	C9	1.509333
C6	C7	1.503098
C6	C8	1.516069
C6	C10	1.508495
C7	C8	1.520717
C7	H27	1.083810
C7	C11	1.467625
C8	H28	1.083974
C8	C12	1.476648
C9	H29	1.090637
C9	H30	1.091750
C9	H31	1.091764
C10	H32	1.091468
C10	H34	1.086839
C10	H33	1.091830
C11	H35	1.080692
C11	C13	1.327490
C14	H36	1.090156
C14	H37	1.091755
C14	C15	1.503852
C15	C16	1.388669
C15	C17	1.392008
C16	H38	1.083628
C16	C18	1.390122
C17	C19	1.386245
C17	H39	1.082817
C18	C20	1.387595
C19	H40	1.082389
C19	C20	1.386691
C20	H41	1.082785
C21	C23	1.387887
C21	C22	1.390073
C22	C24	1.387353
C22	H42	1.082926
C23	C25	1.387500
C23	H43	1.082941
C24	C26	1.388670
C24	H44	1.082385
C25	H45	1.082449
C25	C26	1.387906
C26	H46	1.082021

Solvation input


CPCM Dielectric	-0.02358139Eh
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	-1958.44758822	Eh
Nuclear Repulsion	2497.01345572	Eh
Electronic Energy	-4455.46104394	Eh
One Electron Energy	-7648.09395044	Eh
Two Electron Energy	3192.63290650	Eh
Potential Energy	-3911.01232929	Eh
Kinetic Energy	1952.56474107	Eh
Virial Ratio	2.00301288
Dispersion correction	-0.022818640	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.77083	-29.86952	0.90131
y	4.09371	-2.75336	1.34035
z	-6.60063	6.67378	0.07314
μ [Debye]			4.10974

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.44758822	Eh
Final Single Point Energy	-1958.47040686
CPCM Dielectric	-0.02358139	Eh
Nuclear Repulsion	2497.01345572	Eh
Dispersion correction	-0.022818640	Eh

Report data

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