Phenothrin_RS_CONF886_octanol

Title:	Phenothrin_RS_CONF886_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462325
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RS_CONF886_octanol
O	-1.486534	1.928986	0.652416
O	-1.176849	-0.279033	0.569722
O	3.102546	-0.283886	-2.116615
C	-4.109213	-0.354683	-0.502696
C	-4.219420	-0.497054	0.974661
C	-3.386412	0.642624	0.388520
C	-5.301313	0.207299	-1.240677
C	-3.341724	-1.367439	-1.315292
C	-3.619884	-1.636806	1.713574
C	-1.922612	0.669454	0.538162
C	-3.167484	-1.585299	2.968187
C	-2.620651	-2.800240	3.652379
C	-3.136297	-0.327941	3.780305
C	-0.074522	2.130173	0.763778
C	0.624503	1.921540	-0.550109
C	1.564673	0.909307	-0.689052
C	0.320558	2.737011	-1.637331
C	2.211739	0.729764	-1.905780
C	0.960420	2.538035	-2.850282
C	1.913603	1.539706	-2.991275
C	3.978085	-0.660461	-1.136279
C	4.651034	0.264003	-0.345668
C	4.224678	-2.019533	-1.000959
C	5.569583	-0.188093	0.590838
C	5.154241	-2.455886	-0.067929
C	5.826011	-1.545176	0.735552
H	-5.149405	-0.128508	1.401336
H	-3.847058	1.622277	0.444772
H	-5.846563	0.938083	-0.641632
H	-5.999284	-0.590149	-1.504724
H	-4.994982	0.698498	-2.166461
H	-4.013559	-2.171298	-1.623976
H	-2.510077	-1.822631	-0.784976
H	-2.944751	-0.908785	-2.223063
H	-3.583846	-2.589255	1.192135
H	-2.640953	-3.679730	3.008621
H	-3.187663	-3.032619	4.557979
H	-1.586750	-2.638760	3.969382
H	-3.604149	0.519762	3.282660
H	-2.104330	-0.049215	4.012763
H	-3.638198	-0.470894	4.740877
H	0.347764	1.492186	1.542459
H	0.027156	3.164800	1.091009
H	1.781535	0.261107	0.151506
H	-0.411092	3.529573	-1.536588
H	0.726463	3.172293	-3.695487
H	2.418503	1.385661	-3.936670
H	4.470763	1.326060	-0.457162
H	3.696630	-2.727710	-1.627370
H	6.092046	0.531842	1.207751
H	5.347058	-3.516196	0.033186
H	6.545500	-1.889060	1.466830

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	C10	1.337774
O1	C14	1.430614
O2	C10	1.206974
O3	C18	1.365824
O3	C21	1.367273
C4	C6	1.520305
C4	C7	1.510477
C4	C8	1.508319
C4	C5	1.488287
C5	C9	1.484746
C5	H27	1.087543
C5	C6	1.528506
C6	C10	1.471674
C6	H28	1.084011
C7	H31	1.091875
C7	H29	1.090962
C7	H30	1.092157
C8	H34	1.091787
C8	H33	1.086311
C8	H32	1.092171
C9	H35	1.086442
C9	C11	1.334681
C11	C12	1.497741
C11	C13	1.497150
C12	H36	1.090110
C12	H38	1.093397
C12	H37	1.093441
C13	H41	1.093178
C13	H40	1.093929
C13	H39	1.088640
C14	H42	1.091649
C14	H43	1.089895
C14	C15	1.502818
C15	C16	1.388467
C15	C17	1.392633
C16	C18	1.389733
C16	H44	1.083388
C17	C19	1.385736
C17	H45	1.083335
C18	C20	1.386791
C19	C20	1.387479
C19	H46	1.082308
C20	H47	1.082786
C21	C23	1.387875
C21	C22	1.390165
C22	C24	1.387504
C22	H48	1.083002
C23	C25	1.387457
C23	H49	1.082931
C24	C26	1.388658
C24	H50	1.082523
C25	H51	1.082432
C25	C26	1.387894
C26	H52	1.081983

Solvation input


CPCM Dielectric	-0.02601729Eh
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	-1117.86632569	Eh
Nuclear Repulsion	2245.53492892	Eh
Electronic Energy	-3363.40125461	Eh
One Electron Energy	-5981.51808041	Eh
Two Electron Energy	2618.11682580	Eh
Potential Energy	-2230.68384816	Eh
Kinetic Energy	1112.81752246	Eh
Virial Ratio	2.00453696
Dispersion correction	-0.024492907	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.59998	23.09352	-0.50646
y	-7.11313	8.04382	0.93069
z	11.42368	-10.84516	0.57852
μ [Debye]			3.06851

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86632569	Eh
Final Single Point Energy	-1117.8908186
CPCM Dielectric	-0.02601729	Eh
Nuclear Repulsion	2245.53492892	Eh
Dispersion correction	-0.024492907	Eh

Report data

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