Phenothrin_RS_CONF566_octanol

Title:	Phenothrin_RS_CONF566_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416895
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RS_CONF566_octanol
O	-1.065825	1.776998	0.708406
O	-1.332783	-0.428862	0.893656
O	3.590961	-0.933866	-2.001001
C	-4.229876	0.235636	-0.119174
C	-4.355237	0.198037	1.372434
C	-3.245347	1.025782	0.726321
C	-5.232703	1.076333	-0.872982
C	-3.795014	-0.986734	-0.888396
C	-4.094856	-1.007235	2.182635
C	-1.817261	0.672659	0.793484
C	-4.860185	-1.455401	3.184918
C	-4.473001	-2.690618	3.943445
C	-6.127921	-0.815503	3.664777
C	0.345286	1.604460	0.645380
C	0.807764	1.049916	-0.675041
C	1.979944	0.305807	-0.712683
C	0.116295	1.304579	-1.856150
C	2.465192	-0.161061	-1.927548
C	0.597981	0.809003	-3.058258
C	1.778791	0.082852	-3.106784
C	4.716594	-0.574799	-1.313692
C	5.513547	-1.605375	-0.833228
C	5.095752	0.751584	-1.141445
C	6.698139	-1.304974	-0.176950
C	6.277750	1.036238	-0.472521
C	7.083522	0.015172	0.012595
H	-5.137821	0.839334	1.762220
H	-3.419206	2.095396	0.739374
H	-5.539457	1.955120	-0.303787
H	-6.130609	0.496195	-1.096380
H	-4.817264	1.422842	-1.821754
H	-3.131532	-1.649325	-0.340133
H	-3.287396	-0.699893	-1.811696
H	-4.675927	-1.568222	-1.167802
H	-3.206934	-1.580518	1.947103
H	-4.365503	-2.477309	5.010758
H	-3.532795	-3.115153	3.591451
H	-5.243089	-3.462578	3.861311
H	-6.478277	0.005639	3.042413
H	-6.006094	-0.431558	4.681530
H	-6.932006	-1.554306	3.711590
H	0.702882	0.986993	1.472378
H	0.750813	2.607054	0.789829
H	2.507553	0.085194	0.208557
H	-0.799114	1.882354	-1.848902
H	0.055224	1.002289	-3.974530
H	2.160821	-0.295639	-4.046453
H	5.208364	-2.634342	-0.977839
H	4.485416	1.559445	-1.525130
H	7.317636	-2.111246	0.194257
H	6.570830	2.069499	-0.337287
H	8.004534	0.246506	0.531238

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C14	1.423016
O1	C10	1.338454
O2	C10	1.207519
O3	C21	1.366884
O3	C18	1.367472
C4	C6	1.519372
C4	C7	1.510185
C4	C5	1.497339
C4	C8	1.508309
C5	H27	1.084266
C5	C6	1.527900
C5	C9	1.475434
C6	H28	1.083730
C6	C10	1.472629
C7	H31	1.092166
C7	H29	1.091031
C7	H30	1.092109
C8	H33	1.091987
C8	H34	1.091881
C8	H32	1.086199
C9	C11	1.338339
C9	H35	1.082836
C11	C12	1.500345
C11	C13	1.498963
C12	H36	1.093715
C12	H37	1.090008
C12	H38	1.093482
C13	H40	1.093637
C13	H41	1.092966
C13	H39	1.088283
C14	C15	1.504964
C14	H43	1.091106
C14	H42	1.092276
C15	C16	1.388928
C15	C17	1.392121
C16	H44	1.084308
C16	C18	1.389003
C17	C19	1.386608
C17	H45	1.082520
C18	C20	1.386087
C19	H46	1.082358
C19	C20	1.387070
C20	H47	1.082673
C21	C22	1.388548
C21	C23	1.390224
C22	C24	1.387155
C22	H48	1.082969
C23	H49	1.082757
C23	C25	1.387662
C24	C26	1.388248
C24	H50	1.082426
C25	H51	1.082503
C25	C26	1.388230
C26	H52	1.082021

Solvation input


CPCM Dielectric	-0.02605262Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1117.86729645	Eh
Nuclear Repulsion	2180.34195582	Eh
Electronic Energy	-3298.20925227	Eh
One Electron Energy	-5850.57357048	Eh
Two Electron Energy	2552.36431821	Eh
Potential Energy	-2230.66658163	Eh
Kinetic Energy	1112.79928518	Eh
Virial Ratio	2.00455429
Dispersion correction	-0.023402002	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.67853	32.04710	-0.63144
y	-3.84754	5.11428	1.26674
z	11.63421	-11.41087	0.22334
μ [Debye]			3.64217

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86729645	Eh
Final Single Point Energy	-1117.89069846
CPCM Dielectric	-0.02605262	Eh
Nuclear Repulsion	2180.34195582	Eh
Dispersion correction	-0.023402002	Eh

Report data

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