Phenothrin_RR_CONF476_octanol

Title:	Phenothrin_RR_CONF476_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461817
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_CONF476_octanol
O	-0.027415	-1.755562	-1.658897
O	-0.988360	0.078619	-0.816070
O	3.225004	1.765294	1.406238
C	-2.445205	-2.106537	0.927920
C	-3.381399	-1.548875	-0.103205
C	-2.026682	-2.058965	-0.534188
C	-2.715245	-3.479771	1.492584
C	-1.829653	-1.164468	1.932940
C	-4.593676	-2.276152	-0.545210
C	-0.993232	-1.115717	-1.000325
C	-5.856210	-1.895277	-0.329754
C	-7.006243	-2.705669	-0.847204
C	-6.243866	-0.660165	0.424232
C	1.115364	-0.999903	-2.084259
C	2.081332	-0.806256	-0.950278
C	2.203419	0.431385	-0.330474
C	2.839405	-1.883865	-0.499369
C	3.093933	0.589154	0.725044
C	3.713227	-1.718233	0.563225
C	3.850361	-0.482279	1.177561
C	3.109017	2.965263	0.760164
C	3.691123	3.200266	-0.479820
C	2.432807	3.976909	1.427109
C	3.575121	4.457878	-1.053953
C	2.337089	5.233639	0.846761
C	2.899514	5.478239	-0.398074
H	-3.464708	-0.466720	-0.084524
H	-2.010538	-3.023757	-1.030221
H	-1.805744	-3.905573	1.920698
H	-3.085566	-4.179659	0.744241
H	-3.460289	-3.424751	2.289292
H	-1.739078	-0.143704	1.568460
H	-0.835798	-1.503362	2.233077
H	-2.449321	-1.133981	2.831507
H	-4.428944	-3.198128	-1.095960
H	-7.648213	-2.106575	-1.498645
H	-7.640679	-3.056508	-0.028696
H	-6.675699	-3.576727	-1.412993
H	-6.773819	0.041892	-0.223373
H	-5.399723	-0.134424	0.864109
H	-6.933577	-0.907807	1.234248
H	0.812674	-0.048380	-2.522852
H	1.564898	-1.603631	-2.871520
H	1.602168	1.263907	-0.673933
H	2.750613	-2.849515	-0.982161
H	4.306153	-2.553714	0.912203
H	4.538844	-0.347797	2.002380
H	4.232377	2.417833	-0.996875
H	1.989209	3.780893	2.395319
H	4.025070	4.639593	-2.021451
H	1.811112	6.021300	1.370469
H	2.816400	6.456826	-0.852064

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	1.434537
O1	C10	1.332637
O2	C10	1.208475
O3	C21	1.367768
O3	C18	1.365471
C4	C6	1.521573
C4	C7	1.509152
C4	C8	1.508795
C4	C5	1.500222
C5	H27	1.085518
C5	C6	1.510363
C5	C9	1.481187
C6	H28	1.084958
C6	C10	1.474795
C7	H29	1.091687
C7	H31	1.092182
C7	H30	1.089494
C8	H32	1.087662
C8	H33	1.092098
C8	H34	1.091943
C9	C11	1.336218
C9	H35	1.086509
C11	C13	1.498090
C11	C12	1.499022
C12	H36	1.093350
C12	H38	1.090009
C12	H37	1.093413
C13	H40	1.087416
C13	H39	1.092303
C13	H41	1.092316
C14	C15	1.502167
C14	H42	1.090587
C14	H43	1.089196
C15	C16	1.389539
C15	C17	1.392564
C16	H44	1.082848
C16	C18	1.389973
C17	H45	1.083260
C17	C19	1.385678
C18	C20	1.387416
C19	C20	1.387010
C19	H46	1.082301
C20	H47	1.082784
C21	C23	1.387625
C21	C22	1.389832
C22	H48	1.082822
C22	C24	1.387326
C23	C25	1.387565
C23	H49	1.082881
C24	C26	1.388437
C24	H50	1.082371
C25	H51	1.082281
C25	C26	1.387719
C26	H52	1.081965

Solvation input


CPCM Dielectric	-0.02459398Eh
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	-1117.86999768	Eh
Nuclear Repulsion	2201.14988329	Eh
Electronic Energy	-3319.01988097	Eh
One Electron Energy	-5892.32294006	Eh
Two Electron Energy	2573.30305909	Eh
Potential Energy	-2230.68696367	Eh
Kinetic Energy	1112.81696599	Eh
Virial Ratio	2.00454076
Dispersion correction	-0.023476448	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.72990	31.58335	-0.14655
y	-13.04877	12.24768	-0.80110
z	3.77020	-4.14414	-0.37394
μ [Debye]			2.27781

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86999768	Eh
Final Single Point Energy	-1117.89347413
CPCM Dielectric	-0.02459398	Eh
Nuclear Repulsion	2201.14988329	Eh
Dispersion correction	-0.023476448	Eh

Report data

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