Allethrin_RS_CONF126_octanol

Title:	Allethrin_RS_CONF126_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453703
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_RS_CONF126_octanol
O	-0.146291	0.266897	0.065077
O	1.284746	-0.500078	-1.478584
O	-4.222283	-1.650467	1.003241
C	3.353976	1.415482	-0.154417
C	3.442222	0.152193	0.626833
C	2.075317	0.795685	0.379598
C	3.662885	1.427376	-1.630936
C	3.770232	2.690471	0.541562
C	3.847377	-1.136813	0.010367
C	1.077609	0.119713	-0.464741
C	3.377746	-2.338200	0.353650
C	-1.263745	-0.377200	-0.548716
C	2.309594	-2.543825	1.383050
C	3.878288	-3.588001	-0.303042
C	-1.889068	-1.417121	0.372898
C	-2.347481	0.640966	-0.782700
C	-3.522114	0.248800	-0.266158
C	-3.346689	-1.021797	0.447570
C	-2.053822	1.887751	-1.527423
C	-4.832437	0.954127	-0.318619
C	-5.025445	1.984557	0.756705
C	-4.123919	2.374470	1.649065
H	3.757619	0.272114	1.660770
H	1.645482	1.296940	1.238928
H	3.100748	2.215903	-2.135022
H	4.723993	1.640109	-1.777040
H	3.446528	0.491234	-2.137690
H	3.269504	3.558038	0.107011
H	3.535593	2.670440	1.606805
H	4.846848	2.845379	0.443683
H	4.613135	-1.084285	-0.758843
H	-0.962855	-0.815458	-1.502739
H	2.633679	-3.264209	2.138559
H	1.410382	-2.965708	0.924464
H	2.023202	-1.628981	1.898995
H	4.633040	-3.381108	-1.061815
H	3.059902	-4.132346	-0.782076
H	4.314996	-4.271254	0.430212
H	-1.450392	-1.379446	1.372921
H	-1.779819	-2.439240	0.008176
H	-1.424980	2.551251	-0.929009
H	-1.499945	1.673715	-2.443968
H	-2.957398	2.436084	-1.787714
H	-5.643813	0.223180	-0.250325
H	-4.965977	1.438869	-1.290717
H	-6.010518	2.441344	0.771376
H	-4.362435	3.136276	2.380272
H	-3.122428	1.962502	1.689110

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	1.341753
O1	C12	1.428393
O2	C10	1.206202
O3	C18	1.212708
C4	C7	1.508534
C4	C6	1.517989
C4	C8	1.511044
C4	C5	1.487964
C5	H23	1.087604
C5	C9	1.485166
C5	C6	1.530894
C6	H24	1.083726
C6	C10	1.471485
C7	H27	1.086265
C7	H26	1.092040
C7	H25	1.091731
C8	H28	1.091895
C8	H29	1.090963
C8	H30	1.092098
C9	C11	1.334814
C9	H31	1.086659
C11	C13	1.497630
C11	C14	1.497928
C12	C16	1.505289
C12	H32	1.092138
C12	C15	1.523757
C13	H34	1.094015
C13	H33	1.093059
C13	H35	1.088650
C14	H36	1.090042
C14	H37	1.093408
C14	H38	1.093257
C15	H40	1.090727
C15	H39	1.092658
C15	C18	1.512123
C16	C19	1.481661
C16	C17	1.341780
C17	C18	1.467855
C17	C20	1.489021
C19	H41	1.092600
C19	H42	1.092083
C19	H43	1.088517
C20	C21	1.501786
C20	H45	1.094432
C20	H44	1.094202
C21	H46	1.085927
C21	C22	1.327060
C22	H47	1.082544
C22	H48	1.083654

Solvation input


CPCM Dielectric	-0.03007167Eh
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	-965.42548888	Eh
Nuclear Repulsion	1835.19416901	Eh
Electronic Energy	-2800.61965789	Eh
One Electron Energy	-4956.83905666	Eh
Two Electron Energy	2156.21939877	Eh
Potential Energy	-1926.42510667	Eh
Kinetic Energy	960.99961778	Eh
Virial Ratio	2.00460549
Dispersion correction	-0.024227334	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.04323	-14.86718	1.17605
y	4.91007	-3.42885	1.48122
z	-0.14385	-0.17593	-0.31978
μ [Debye]			4.87559

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42548888	Eh
Final Single Point Energy	-965.44971622
CPCM Dielectric	-0.03007167	Eh
Nuclear Repulsion	1835.19416901	Eh
Dispersion correction	-0.024227334	Eh

Report data

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