Bioresmethrin_CONF235_octanol

Title:	Bioresmethrin_CONF235_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454504
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Bioresmethrin_CONF235_octanol
O	-1.188902	1.359927	1.294972
O	-2.292312	1.906303	-0.569598
O	1.862051	2.891395	-1.396864
C	-1.414773	-1.479854	-0.083309
C	-2.113433	-1.371710	1.232378
C	-2.384292	-0.333222	0.163448
C	0.072239	-1.220248	-0.140310
C	-1.872116	-2.507263	-1.090094
C	-3.194418	-2.300660	1.650573
C	-1.957044	1.077255	0.244997
C	-4.099738	-2.029583	2.594362
C	-5.139271	-3.031558	2.993420
C	-4.154476	-0.726226	3.330223
C	-0.557011	2.652169	1.333645
C	0.614257	2.666069	0.420274
C	1.868817	2.009663	0.630622
C	0.673804	3.180762	-0.830402
C	2.583640	2.170682	-0.507199
C	3.884980	1.608814	-0.960390
C	3.699515	0.188875	-1.443794
C	4.030792	-0.884969	-0.623448
C	3.128741	-0.068151	-2.688390
C	3.796048	-2.190719	-1.034474
C	2.891112	-1.371727	-3.100417
C	3.222230	-2.437741	-2.273559
H	-1.481160	-1.019808	2.042192
H	-3.324799	-0.430081	-0.368452
H	0.423889	-0.577376	0.663711
H	0.613490	-2.164736	-0.056271
H	0.357724	-0.761681	-1.089627
H	-2.953846	-2.642019	-1.096252
H	-1.574693	-2.210909	-2.098000
H	-1.415547	-3.478542	-0.887056
H	-3.228186	-3.272971	1.167447
H	-5.076751	-3.260063	4.060841
H	-5.041948	-3.967954	2.443925
H	-6.146208	-2.641677	2.821442
H	-5.166025	-0.313552	3.308475
H	-3.479809	0.027228	2.926572
H	-3.903655	-0.865924	4.385056
H	-0.252309	2.777801	2.371506
H	-1.269600	3.441371	1.093033
H	2.182491	1.471506	1.511972
H	-0.021851	3.759099	-1.418189
H	4.591191	1.628616	-0.128989
H	4.306633	2.232762	-1.751628
H	4.476279	-0.699217	0.347082
H	2.865863	0.756937	-3.340300
H	4.060962	-3.015203	-0.384601
H	2.445195	-1.555965	-4.069715
H	3.034735	-3.454491	-2.594313

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	1.438983
O1	C10	1.331313
O2	C10	1.209665
O3	C17	1.347792
O3	C18	1.353374
C4	C5	1.493604
C4	C8	1.509420
C4	C6	1.521716
C4	C7	1.510579
C5	C6	1.514739
C5	H26	1.086003
C5	C9	1.485383
C6	C10	1.476020
C6	H27	1.084828
C7	H29	1.091821
C7	H28	1.087838
C7	H30	1.092240
C8	H32	1.091861
C8	H31	1.090109
C8	H33	1.092274
C9	C11	1.335599
C9	H34	1.086250
C11	C12	1.497942
C11	C13	1.497741
C12	H35	1.093394
C12	H37	1.093392
C12	H36	1.090071
C13	H40	1.093206
C13	H38	1.092705
C13	H39	1.088946
C14	H41	1.088936
C14	H42	1.090191
C14	C15	1.485365
C15	C17	1.353752
C15	C16	1.431445
C16	H43	1.079251
C16	C18	1.353342
C17	H44	1.078843
C18	C19	1.488141
C19	C20	1.511391
C19	H46	1.092319
C19	H45	1.091033
C20	C22	1.393149
C20	C21	1.391349
C21	H47	1.083924
C21	C23	1.388895
C22	H48	1.083910
C22	C24	1.387640
C23	C25	1.387667
C23	H49	1.082723
C24	H50	1.082739
C24	C25	1.389143
C25	H51	1.082505

Solvation input


CPCM Dielectric	-0.02517514Eh
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	-1079.74938135	Eh
Nuclear Repulsion	2187.21095361	Eh
Electronic Energy	-3266.96033496	Eh
One Electron Energy	-5813.66225307	Eh
Two Electron Energy	2546.70191811	Eh
Potential Energy	-2154.62082011	Eh
Kinetic Energy	1074.87143876	Eh
Virial Ratio	2.00453816
Dispersion correction	-0.027150354	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.21971	14.89799	0.67829
y	-18.98525	18.19787	-0.78739
z	9.45614	-8.39387	1.06227
μ [Debye]			3.77733

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74938135	Eh
Final Single Point Energy	-1079.7765317
CPCM Dielectric	-0.02517514	Eh
Nuclear Repulsion	2187.21095361	Eh
Dispersion correction	-0.027150354	Eh

Report data

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