Allethrin_CONF195_octanol

Title:	Allethrin_CONF195_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453323
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Allethrin_CONF195_octanol
O	0.181284	-0.470901	0.185119
O	-0.878848	-0.035437	2.100504
O	3.508222	2.719702	0.249888
C	-3.179933	-1.680753	0.682676
C	-3.474028	-0.220983	0.619437
C	-2.117350	-0.719182	0.166100
C	-3.028216	-2.341643	2.030464
C	-3.770161	-2.593802	-0.364946
C	-4.424096	0.354283	-0.368467
C	-0.913867	-0.376904	0.941408
C	-4.226049	1.473254	-1.070105
C	1.437868	-0.146450	0.785016
C	-5.252630	1.980376	-2.036475
C	-2.984908	2.306555	-0.970677
C	1.652481	1.347650	0.998362
C	2.511985	-0.563455	-0.185813
C	3.353465	0.443932	-0.464462
C	2.929514	1.653646	0.251476
C	2.581686	-1.962534	-0.669523
C	4.592660	0.396964	-1.302078
C	5.750404	-0.136906	-0.511217
C	6.441028	-1.226270	-0.826697
H	-3.455050	0.277777	1.586536
H	-1.957988	-0.758493	-0.905731
H	-2.694816	-1.658295	2.808754
H	-3.990713	-2.748987	2.347319
H	-2.321314	-3.172832	1.985819
H	-3.163949	-3.495409	-0.472618
H	-4.777470	-2.907484	-0.081972
H	-3.832911	-2.120887	-1.345378
H	-5.362342	-0.178451	-0.501881
H	1.549141	-0.708078	1.717835
H	-4.827955	2.087696	-3.038568
H	-6.117157	1.319822	-2.106251
H	-5.608600	2.972555	-1.746107
H	-2.325067	2.010550	-0.156225
H	-2.410925	2.258864	-1.901417
H	-3.241843	3.358794	-0.821926
H	1.744286	1.621546	2.049772
H	0.838067	1.943697	0.578423
H	3.393770	-2.118083	-1.376517
H	1.648515	-2.260721	-1.151535
H	2.729131	-2.644507	0.172241
H	4.431976	-0.216827	-2.190751
H	4.823736	1.407161	-1.652312
H	6.013226	0.420526	0.383994
H	7.267234	-1.567537	-0.215269
H	6.216645	-1.811789	-1.712373

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	1.334228
O1	C12	1.429737
O2	C10	1.208855
O3	C18	1.213005
C4	C5	1.490443
C4	C7	1.508750
C4	C8	1.509814
C4	C6	1.523336
C5	C6	1.514692
C5	C9	1.486444
C5	H23	1.088302
C6	C10	1.471947
C6	H24	1.084326
C7	H25	1.088051
C7	H27	1.092053
C7	H26	1.092120
C8	H28	1.091779
C8	H30	1.090336
C8	H29	1.092310
C9	H31	1.087157
C9	C11	1.335520
C11	C14	1.498235
C11	C13	1.498303
C12	C15	1.524438
C12	C16	1.506695
C12	H32	1.094513
C13	H33	1.093644
C13	H35	1.093365
C13	H34	1.090233
C14	H38	1.093320
C14	H36	1.089193
C14	H37	1.094535
C15	C18	1.510724
C15	H39	1.090372
C15	H40	1.093111
C16	C19	1.481977
C16	C17	1.341850
C17	C18	1.468234
C17	C20	1.496466
C19	H43	1.093341
C19	H41	1.087895
C19	H42	1.091815
C20	H45	1.093873
C20	C21	1.500283
C20	H44	1.091924
C21	H46	1.086834
C21	C22	1.327857
C22	H48	1.085174
C22	H47	1.083016

Solvation input


CPCM Dielectric	-0.02812877Eh
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	-965.42898917	Eh
Nuclear Repulsion	1794.25264561	Eh
Electronic Energy	-2759.68163478	Eh
One Electron Energy	-4874.60639349	Eh
Two Electron Energy	2114.92475870	Eh
Potential Energy	-1926.41089262	Eh
Kinetic Energy	960.98190345	Eh
Virial Ratio	2.00462765
Dispersion correction	-0.022877245	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.75565	13.80107	-0.95458
y	-8.32016	6.29436	-2.02580
z	-7.64881	6.51353	-1.13528
μ [Debye]			6.38186

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42898917	Eh
Final Single Point Energy	-965.45186642
CPCM Dielectric	-0.02812877	Eh
Nuclear Repulsion	1794.25264561	Eh
Dispersion correction	-0.022877245	Eh

Report data

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