Phenothrin_RS_CONF242_octanol

Title:	Phenothrin_RS_CONF242_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406038
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_CONF242_octanol
O	-1.636403	0.824797	-0.921824
O	-3.598375	1.199102	-1.907843
O	3.479902	0.600769	-0.179884
C	-2.772625	-1.981007	-0.347411
C	-2.839447	-1.160699	0.895441
C	-3.428942	-0.609321	-0.400929
C	-3.727377	-3.145115	-0.469812
C	-1.448461	-2.238895	-1.023032
C	-1.621177	-0.630021	1.559207
C	-2.909481	0.549730	-1.151548
C	-1.561208	0.474629	2.304494
C	-0.287802	0.899351	2.970050
C	-2.729170	1.387383	2.513416
C	-1.035605	1.951250	-1.570771
C	0.249285	2.212987	-0.843465
C	1.264830	1.261102	-0.877786
C	0.418182	3.377362	-0.105699
C	2.429719	1.472521	-0.155695
C	1.599478	3.590062	0.593154
C	2.604184	2.637564	0.582331
C	3.276329	-0.749721	-0.251439
C	2.278308	-1.390842	0.472538
C	4.161331	-1.478737	-1.033497
C	2.169934	-2.772035	0.401545
C	4.048556	-2.860797	-1.085474
C	3.050180	-3.513430	-0.375517
H	-3.625441	-1.452573	1.588253
H	-4.511208	-0.640819	-0.456546
H	-3.936489	-3.376363	-1.516333
H	-4.679617	-2.943485	0.022703
H	-3.301075	-4.040101	-0.011312
H	-1.017398	-3.165416	-0.637535
H	-0.710707	-1.454835	-0.874447
H	-1.584310	-2.367896	-2.098777
H	-0.718146	-1.225349	1.452643
H	-0.427947	1.033187	4.046312
H	0.053830	1.863348	2.582554
H	0.515743	0.176789	2.827422
H	-3.051158	1.375044	3.558635
H	-3.590824	1.129740	1.899195
H	-2.454730	2.421714	2.289457
H	-1.690594	2.822338	-1.520947
H	-0.862625	1.716783	-2.624243
H	1.141021	0.363087	-1.472183
H	-0.372260	4.116920	-0.073840
H	1.733206	4.499331	1.164515
H	3.522226	2.794171	1.134698
H	1.594200	-0.826361	1.093634
H	4.936369	-0.966950	-1.590421
H	1.394743	-3.270414	0.969481
H	4.742813	-3.426931	-1.693098
H	2.962015	-4.590836	-0.422102

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	1.432127
O1	C10	1.322559
O2	C10	1.211710
O3	C18	1.365072
O3	C21	1.367620
C4	C5	1.490655
C4	C8	1.508768
C4	C7	1.510523
C4	C6	1.521558
C5	C9	1.485391
C5	H27	1.087642
C5	C6	1.527121
C6	C10	1.475353
C6	H28	1.084152
C7	H29	1.091975
C7	H30	1.090865
C7	H31	1.092225
C8	H33	1.086788
C8	H32	1.092183
C8	H34	1.091936
C9	C11	1.333904
C9	H35	1.086847
C11	C13	1.496965
C11	C12	1.498305
C12	H36	1.093569
C12	H37	1.093689
C12	H38	1.090011
C13	H41	1.093305
C13	H39	1.093760
C13	H40	1.089080
C14	H43	1.093023
C14	H42	1.091003
C14	C15	1.499474
C15	C16	1.392334
C15	C17	1.388738
C16	H44	1.084005
C16	C18	1.386752
C17	H45	1.082940
C17	C19	1.388919
C18	C20	1.390124
C19	C20	1.384487
C19	H46	1.082177
C20	H47	1.082791
C21	C22	1.389685
C21	C23	1.387915
C22	H48	1.082776
C22	C24	1.387256
C23	H49	1.082947
C23	C25	1.387627
C24	H50	1.082522
C24	C26	1.388641
C25	C26	1.388065
C25	H51	1.082454
C26	H52	1.082011

Solvation input


CPCM Dielectric	-0.02673546Eh
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	-1117.86249364	Eh
Nuclear Repulsion	2385.52285466	Eh
Electronic Energy	-3503.38534830	Eh
One Electron Energy	-6259.94407796	Eh
Two Electron Energy	2756.55872966	Eh
Potential Energy	-2230.67945347	Eh
Kinetic Energy	1112.81695983	Eh
Virial Ratio	2.00453402
Dispersion correction	-0.031211058	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.83604	13.34859	0.51255
y	-8.80329	8.14374	-0.65955
z	9.49978	-8.66682	0.83296
μ [Debye]			2.99839

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86249364	Eh
Final Single Point Energy	-1117.8937047
CPCM Dielectric	-0.02673546	Eh
Nuclear Repulsion	2385.52285466	Eh
Dispersion correction	-0.031211058	Eh

Report data

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