Bioallethrin_S_CONF135_octanol

Title:	Bioallethrin_S_CONF135_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454161
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Bioallethrin_S_CONF135_octanol
O	-0.462094	-0.059944	-1.021562
O	0.577401	1.924948	-1.061913
O	-4.990088	-0.972509	-0.940391
C	3.039484	0.233728	-1.995271
C	3.129079	0.455940	-0.521033
C	1.843649	-0.105916	-1.124535
C	3.024088	1.440004	-2.902575
C	3.729468	-0.955464	-2.621318
C	3.957809	-0.367583	0.379108
C	0.624317	0.717632	-1.074380
C	4.307365	-0.028540	1.624094
C	-1.756517	0.539086	-0.915511
C	5.220434	-0.897638	2.433162
C	3.860574	1.237075	2.300120
C	-2.781015	-0.288455	-1.677082
C	-2.233005	0.525875	0.515998
C	-3.457350	-0.013733	0.625788
C	-3.905858	-0.491711	-0.688703
C	-1.394066	1.088067	1.602262
C	-4.284987	-0.191189	1.859031
C	-3.896408	-1.446092	2.584883
C	-4.679511	-2.504861	2.746627
H	3.039346	1.498591	-0.234062
H	1.673335	-1.166728	-0.980195
H	4.042148	1.653876	-3.234863
H	2.421677	1.256780	-3.794761
H	2.646889	2.337798	-2.418714
H	4.790931	-0.750956	-2.775350
H	3.647625	-1.862521	-2.023222
H	3.290553	-1.173413	-3.596927
H	4.325600	-1.310250	-0.014045
H	-1.721738	1.566717	-1.284352
H	5.548996	-1.778911	1.881846
H	6.111640	-0.343773	2.742158
H	4.734603	-1.234201	3.352898
H	4.565243	2.054054	2.119460
H	2.878018	1.574970	1.970883
H	3.812986	1.101965	3.382106
H	-2.373544	-1.265326	-1.949947
H	-3.133951	0.187132	-2.592265
H	-0.503441	0.473543	1.759228
H	-1.928333	1.138594	2.549494
H	-1.044855	2.091180	1.351018
H	-4.151665	0.669222	2.520144
H	-5.342788	-0.224525	1.589956
H	-2.885844	-1.463628	2.984173
H	-4.332672	-3.385633	3.272648
H	-5.689933	-2.536751	2.354897

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	1.337050
O1	C12	1.430250
O2	C10	1.208292
O3	C18	1.212464
C4	C5	1.493581
C4	C7	1.509483
C4	C6	1.517749
C4	C8	1.510692
C5	H23	1.085138
C5	C6	1.527163
C5	C9	1.474869
C6	H24	1.084049
C6	C10	1.472249
C7	H25	1.092064
C7	H27	1.087398
C7	H26	1.092001
C8	H29	1.089573
C8	H28	1.091903
C8	H30	1.091770
C9	C11	1.336836
C9	H31	1.085569
C11	C14	1.502802
C11	C13	1.497871
C12	C16	1.508785
C12	H32	1.092373
C12	C15	1.521319
C13	H34	1.093843
C13	H33	1.090204
C13	H35	1.093262
C14	H38	1.091427
C14	H36	1.093916
C14	H37	1.089948
C15	H39	1.093053
C15	C18	1.511118
C15	H40	1.090095
C16	C17	1.342480
C16	C19	1.483188
C17	C20	1.495781
C17	C18	1.468846
C19	H43	1.091470
C19	H41	1.093385
C19	H42	1.088689
C20	C21	1.500879
C20	H45	1.091996
C20	H44	1.093230
C21	H46	1.086729
C21	C22	1.326802
C22	H47	1.082938
C22	H48	1.084169

Solvation input


CPCM Dielectric	-0.02864460Eh
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	-965.42835143	Eh
Nuclear Repulsion	1787.90309514	Eh
Electronic Energy	-2753.33144657	Eh
One Electron Energy	-4861.89658540	Eh
Two Electron Energy	2108.56513883	Eh
Potential Energy	-1926.41622939	Eh
Kinetic Energy	960.98787796	Eh
Virial Ratio	2.00462074
Dispersion correction	-0.022111851	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.93244	-20.85856	2.07388
y	-0.88224	1.04002	0.15778
z	8.45910	-7.70491	0.75420
μ [Debye]			5.62346

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42835143	Eh
Final Single Point Energy	-965.45046329
CPCM Dielectric	-0.0286446	Eh
Nuclear Repulsion	1787.90309514	Eh
Dispersion correction	-0.022111851	Eh

Report data

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