Allethrin_CONF210_octanol

Title:	Allethrin_CONF210_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453329
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_CONF210_octanol
O	0.374296	-0.415312	0.541707
O	-0.982398	0.506857	2.054748
O	3.668959	2.698169	-0.075522
C	-2.949975	-1.669100	0.803166
C	-3.331031	-0.277085	0.432675
C	-1.901045	-0.728756	0.221685
C	-2.900530	-2.050717	2.261648
C	-3.358122	-2.808725	-0.098151
C	-4.199888	0.041332	-0.730768
C	-0.830034	-0.145441	1.048422
C	-4.086417	1.137256	-1.485614
C	1.512009	0.146441	1.204891
C	-5.026347	1.408402	-2.619671
C	-3.026562	2.174735	-1.277435
C	1.721669	1.624118	0.894832
C	2.726347	-0.548851	0.651155
C	3.620616	0.319176	0.154963
C	3.095905	1.686041	0.267550
C	2.829837	-2.026527	0.700640
C	4.934745	0.015054	-0.476447
C	4.848587	-0.391165	-1.919768
C	3.741445	-0.568166	-2.629957
H	-3.446529	0.391179	1.283190
H	-1.607310	-0.954501	-0.797515
H	-3.873571	-2.434149	2.575860
H	-2.166825	-2.840242	2.436569
H	-2.656594	-1.214862	2.914582
H	-3.365644	-2.528569	-1.151630
H	-2.672608	-3.650789	0.013668
H	-4.358507	-3.163691	0.158737
H	-5.002678	-0.657030	-0.950723
H	1.436466	-0.040066	2.279968
H	-4.484522	1.511616	-3.563663
H	-5.767772	0.618627	-2.740849
H	-5.560406	2.350258	-2.467793
H	-2.415314	1.998446	-0.393906
H	-2.358401	2.222447	-2.141787
H	-3.472354	3.167937	-1.180414
H	1.675844	2.256808	1.781828
H	0.981609	2.005185	0.187125
H	2.528223	-2.405963	1.678889
H	3.839201	-2.375638	0.489646
H	2.161930	-2.484230	-0.032689
H	5.591695	0.886399	-0.398545
H	5.446892	-0.779318	0.075598
H	5.809075	-0.555324	-2.399089
H	3.793839	-0.871019	-3.668000
H	2.749497	-0.422279	-2.218723

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	C12	1.431702
O1	C10	1.334167
O2	C10	1.208884
O3	C18	1.212639
C4	C5	1.490025
C4	C6	1.524015
C4	C7	1.508392
C4	C8	1.509206
C5	H23	1.087792
C5	C9	1.486574
C5	C6	1.514392
C6	H24	1.084440
C6	C10	1.473369
C7	H27	1.088339
C7	H26	1.091911
C7	H25	1.092043
C8	H29	1.091561
C8	H28	1.090120
C8	H30	1.092137
C9	C11	1.335559
C9	H31	1.086536
C11	C14	1.497663
C11	C13	1.497689
C12	C15	1.524344
C12	H32	1.093747
C12	C16	1.504882
C13	H33	1.093320
C13	H35	1.093334
C13	H34	1.090018
C14	H36	1.088727
C14	H38	1.092975
C14	H37	1.093536
C15	C18	1.511900
C15	H39	1.090485
C15	H40	1.092589
C16	C19	1.482122
C16	C17	1.341415
C17	C18	1.468440
C17	C20	1.489330
C19	H42	1.088675
C19	H41	1.091748
C19	H43	1.092412
C20	C21	1.501870
C20	H44	1.094027
C20	H45	1.094566
C21	C22	1.327201
C21	H46	1.085925
C22	H47	1.082589
C22	H48	1.083678

Solvation input


CPCM Dielectric	-0.02908008Eh
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	-965.42928478	Eh
Nuclear Repulsion	1814.03914951	Eh
Electronic Energy	-2779.46843429	Eh
One Electron Energy	-4914.28142606	Eh
Two Electron Energy	2134.81299177	Eh
Potential Energy	-1926.42463485	Eh
Kinetic Energy	960.99535006	Eh
Virial Ratio	2.00461390
Dispersion correction	-0.023298125	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.14015	15.55461	-0.58554
y	-9.52220	7.23980	-2.28240
z	-7.75261	7.51872	-0.23389
μ [Debye]			6.01870

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42928478	Eh
Final Single Point Energy	-965.45258291
CPCM Dielectric	-0.02908008	Eh
Nuclear Repulsion	1814.03914951	Eh
Dispersion correction	-0.023298125	Eh

Report data

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