Permethrin_cis_CONF58_octanol

Title:	Permethrin_cis_CONF58_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411248
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_CONF58_octanol
Cl	-3.022609	0.917010	3.228532
Cl	-2.710048	-1.528070	1.737432
O	1.338182	2.813021	-0.810950
O	-0.013535	1.157559	-1.454886
O	2.974961	-2.607930	-0.209462
C	-2.307035	3.098242	-0.646006
C	-2.009537	2.320818	0.601784
C	-0.874323	2.994107	-0.171600
C	-2.947454	4.451600	-0.446533
C	-2.782767	2.409489	-1.900651
C	-2.145096	0.862102	0.670431
C	0.154744	2.206820	-0.880372
C	-2.568239	0.190827	1.734578
C	2.472847	2.144168	-1.385665
C	2.962587	1.050555	-0.480425
C	2.746436	-0.282198	-0.806641
C	3.608998	1.374440	0.709645
C	3.148807	-1.281953	0.070127
C	4.029150	0.368015	1.564692
C	3.791678	-0.964099	1.257393
C	1.840725	-3.036520	-0.844327
C	1.989085	-4.058220	-1.771945
C	0.581410	-2.527447	-0.545821
C	0.868667	-4.572693	-2.408234
C	-0.527902	-3.043684	-1.199852
C	-0.392560	-4.063472	-2.132462
H	-2.237855	2.839599	1.525393
H	-0.484085	3.882042	0.311596
H	-2.723951	5.113196	-1.285530
H	-4.032646	4.354340	-0.378493
H	-2.599200	4.938963	0.464912
H	-3.870345	2.321001	-1.872381
H	-2.525923	3.006897	-2.777337
H	-2.377958	1.413816	-2.054519
H	-1.895248	0.270715	-0.199776
H	2.236803	1.767835	-2.381979
H	3.222892	2.927024	-1.490082
H	2.259975	-0.533238	-1.740998
H	3.789898	2.411727	0.964441
H	4.538897	0.618255	2.486060
H	4.106548	-1.751769	1.930345
H	2.975307	-4.449760	-1.988652
H	0.459014	-1.740551	0.188141
H	0.987469	-5.371695	-3.128759
H	-1.508333	-2.646112	-0.971720
H	-1.264136	-4.459417	-2.636774

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	1.722119
Cl2	C13	1.724739
O3	C12	1.331475
O3	C14	1.437055
O4	C12	1.208028
O5	C18	1.366238
O5	C21	1.368661
C6	C7	1.499958
C6	C9	1.510465
C6	C10	1.508256
C6	C8	1.512802
C7	H27	1.083659
C7	C8	1.529755
C7	C11	1.466609
C8	C12	1.476874
C8	H28	1.083602
C9	H31	1.090658
C9	H30	1.091664
C9	H29	1.091595
C10	H32	1.091538
C10	H33	1.091533
C10	H34	1.085776
C11	C13	1.327429
C11	H35	1.081399
C14	C15	1.501764
C14	H37	1.089190
C14	H36	1.090864
C15	C17	1.392485
C15	C16	1.389017
C16	H38	1.082907
C16	C18	1.389293
C17	C19	1.385830
C17	H39	1.083333
C18	C20	1.387053
C19	H40	1.082304
C19	C20	1.387571
C20	H41	1.082789
C21	C23	1.390732
C21	C22	1.387933
C22	H42	1.083005
C22	C24	1.387401
C23	H43	1.082999
C23	C25	1.387383
C24	H44	1.082439
C24	C26	1.387822
C25	H45	1.082290
C25	C26	1.388541
C26	H46	1.082011

Solvation input


CPCM Dielectric	-0.02250671Eh
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	-1958.44726826	Eh
Nuclear Repulsion	2606.66059009	Eh
Electronic Energy	-4565.10785835	Eh
One Electron Energy	-7867.68110879	Eh
Two Electron Energy	3302.57325044	Eh
Potential Energy	-3911.01429668	Eh
Kinetic Energy	1952.56702842	Eh
Virial Ratio	2.00301154
Dispersion correction	-0.024741798	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.69171	-6.63507	0.05664
y	14.38389	-12.55558	1.82831
z	-21.34654	20.79517	-0.55138
μ [Debye]			4.85606

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.44726826	Eh
Final Single Point Energy	-1958.47201006
CPCM Dielectric	-0.02250671	Eh
Nuclear Repulsion	2606.66059009	Eh
Dispersion correction	-0.024741798	Eh

Report data

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