Phenothrin_RR_CONF24_octanol

Title:	Phenothrin_RR_CONF24_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461755
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_RR_CONF24_octanol
O	0.693017	-2.261953	-1.343141
O	0.176819	-2.453824	0.820722
O	3.052790	2.080482	-0.071966
C	-2.763863	-2.401131	-0.308456
C	-2.409059	-1.051151	0.237907
C	-1.478443	-1.722140	-0.750796
C	-3.844625	-2.503464	-1.356620
C	-2.724716	-3.591957	0.616916
C	-3.106694	0.187112	-0.178090
C	-0.150144	-2.183643	-0.309895
C	-3.845542	0.973476	0.609755
C	-4.458522	2.234263	0.080209
C	-4.109517	0.704954	2.059429
C	2.042541	-2.628042	-1.064968
C	2.786863	-1.565538	-0.304696
C	2.544977	-0.219780	-0.553032
C	3.750102	-1.931311	0.628798
C	3.246734	0.745737	0.155766
C	4.467539	-0.956491	1.305735
C	4.212697	0.388553	1.084667
C	1.784502	2.584286	-0.156298
C	0.730667	2.093080	0.606412
C	1.595865	3.665627	-1.006924
C	-0.516393	2.692762	0.503771
C	0.344320	4.257948	-1.093510
C	-0.719198	3.772500	-0.344898
H	-2.053929	-1.068189	1.263804
H	-1.499739	-1.329129	-1.761763
H	-3.731876	-3.421516	-1.936901
H	-3.835638	-1.668421	-2.056602
H	-4.829795	-2.529284	-0.885692
H	-3.717488	-3.756836	1.040573
H	-2.034977	-3.469170	1.448604
H	-2.445240	-4.499932	0.078091
H	-2.984889	0.481885	-1.216643
H	-4.150305	3.099644	0.673739
H	-5.550050	2.198126	0.138252
H	-4.183680	2.422462	-0.957738
H	-5.180345	0.763215	2.270788
H	-3.633274	1.462380	2.688689
H	-3.762774	-0.271540	2.392769
H	2.492308	-2.779118	-2.047151
H	2.084801	-3.582228	-0.535286
H	1.808335	0.080385	-1.289088
H	3.935310	-2.979082	0.831555
H	5.216443	-1.244267	2.032077
H	4.753816	1.153463	1.627176
H	0.870134	1.256772	1.279949
H	2.425677	4.040654	-1.593010
H	-1.333790	2.310155	1.100633
H	0.201924	5.100705	-1.757746
H	-1.695128	4.234259	-0.417902

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	1.335908
O1	C14	1.425699
O2	C10	1.207558
O3	C18	1.367852
O3	C21	1.367291
C4	C5	1.498948
C4	C8	1.508613
C4	C6	1.519539
C4	C7	1.509028
C5	H27	1.085759
C5	C6	1.514532
C5	C9	1.480893
C6	H28	1.084880
C6	C10	1.473688
C7	H29	1.091906
C7	H30	1.089657
C7	H31	1.092245
C8	H32	1.091910
C8	H34	1.092180
C8	H33	1.087438
C9	C11	1.336026
C9	H35	1.086425
C11	C13	1.497779
C11	C12	1.498582
C12	H38	1.090088
C12	H37	1.093667
C12	H36	1.093691
C13	H41	1.088525
C13	H40	1.093833
C13	H39	1.093041
C14	C15	1.503643
C14	H43	1.092163
C14	H42	1.090779
C15	C17	1.390335
C15	C16	1.389692
C16	H44	1.083752
C16	C18	1.388193
C17	H45	1.083160
C17	C19	1.386807
C18	C20	1.386911
C19	H46	1.082241
C19	C20	1.386708
C20	H47	1.082688
C21	C23	1.388685
C21	C22	1.390532
C22	H48	1.082827
C22	C24	1.387556
C23	C25	1.387338
C23	H49	1.082927
C24	C26	1.388237
C24	H50	1.082021
C25	C26	1.388218
C25	H51	1.082463
C26	H52	1.082123

Solvation input


CPCM Dielectric	-0.02534185Eh
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	-1117.86965383	Eh
Nuclear Repulsion	2323.46363393	Eh
Electronic Energy	-3441.33328776	Eh
One Electron Energy	-6136.66765105	Eh
Two Electron Energy	2695.33436329	Eh
Potential Energy	-2230.68245472	Eh
Kinetic Energy	1112.81280089	Eh
Virial Ratio	2.00454421
Dispersion correction	-0.027380148	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.62027	29.73829	-0.88198
y	-3.53547	3.35043	-0.18503
z	2.36069	-3.00982	-0.64913
μ [Debye]			2.82301

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86965383	Eh
Final Single Point Energy	-1117.89703398
CPCM Dielectric	-0.02534185	Eh
Nuclear Repulsion	2323.46363393	Eh
Dispersion correction	-0.027380148	Eh

Report data

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