Bioallethrin_S_CONF84_octanol

Title:	Bioallethrin_S_CONF84_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454228
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_CONF84_octanol
O	-0.487981	-0.108890	-0.945258
O	0.595483	1.850895	-0.993803
O	-4.966419	-1.090139	-0.920549
C	3.014623	0.060179	-1.863290
C	3.114446	0.358802	-0.399641
C	1.819508	-0.206044	-0.965122
C	3.004821	1.214221	-2.835625
C	3.698485	-1.166024	-2.420024
C	3.908886	-0.453726	0.539666
C	0.615121	0.642903	-0.973847
C	4.639731	0.038839	1.544413
C	-1.774183	0.519748	-0.931521
C	5.413028	-0.865709	2.453805
C	4.742058	1.513262	1.837645
C	-2.779926	-0.350825	-1.670957
C	-2.303218	0.617923	0.479472
C	-3.517830	0.057799	0.593821
C	-3.911943	-0.538622	-0.688660
C	-1.521212	1.297775	1.539995
C	-4.387940	-0.047401	1.804925
C	-4.110374	-1.324254	2.542756
C	-4.970503	-2.325689	2.675679
H	3.060120	1.416233	-0.161378
H	1.627887	-1.253981	-0.762438
H	4.021187	1.399661	-3.189336
H	2.391990	0.986174	-3.710532
H	2.639371	2.141174	-2.400266
H	3.263708	-1.438917	-3.383577
H	4.760903	-0.971068	-2.580679
H	3.615959	-2.035553	-1.769033
H	3.882725	-1.530390	0.401393
H	-1.704491	1.516138	-1.373662
H	5.102329	-0.735305	3.494231
H	5.288508	-1.917455	2.195178
H	6.481490	-0.635003	2.421983
H	5.120726	2.078283	0.983882
H	3.775526	1.946762	2.103292
H	5.416853	1.703593	2.672178
H	-2.357249	-1.325698	-1.925035
H	-3.137820	0.099753	-2.597270
H	-0.592027	0.760359	1.745638
H	-2.072746	1.367635	2.475805
H	-1.240283	2.306578	1.231399
H	-4.210541	0.804863	2.465418
H	-5.438188	-0.007450	1.507832
H	-3.116832	-1.412301	2.973762
H	-4.705938	-3.226580	3.214997
H	-5.968347	-2.284513	2.254037

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	1.335232
O1	C12	1.431674
O2	C10	1.208316
O3	C18	1.212379
C4	C5	1.497134
C4	C7	1.509087
C4	C6	1.518513
C4	C8	1.510362
C5	H23	1.085302
C5	C6	1.521737
C5	C9	1.474325
C6	H24	1.084422
C6	C10	1.473545
C7	H25	1.092016
C7	H27	1.087351
C7	H26	1.092259
C8	H30	1.089349
C8	H29	1.092039
C8	H28	1.091758
C9	C11	1.336515
C9	H31	1.085822
C11	C14	1.506778
C11	C13	1.497728
C12	C16	1.510105
C12	H32	1.092309
C12	C15	1.521901
C13	H34	1.090212
C13	H35	1.093549
C13	H33	1.093629
C14	H36	1.091581
C14	H38	1.089963
C14	H37	1.092096
C15	H39	1.092515
C15	C18	1.510509
C15	H40	1.090488
C16	C17	1.342422
C16	C19	1.482714
C17	C20	1.494969
C17	C18	1.468264
C19	H43	1.091712
C19	H41	1.092927
C19	H42	1.088490
C20	C21	1.500597
C20	H45	1.092191
C20	H44	1.092738
C21	H46	1.086575
C21	C22	1.326787
C22	H47	1.082803
C22	H48	1.084053

Solvation input


CPCM Dielectric	-0.02905364Eh
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	-965.42848121	Eh
Nuclear Repulsion	1780.41359362	Eh
Electronic Energy	-2745.84207483	Eh
One Electron Energy	-4847.02438036	Eh
Two Electron Energy	2101.18230553	Eh
Potential Energy	-1926.42057980	Eh
Kinetic Energy	960.99209859	Eh
Virial Ratio	2.00461646
Dispersion correction	-0.021888655	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.84769	-21.84786	1.99983
y	-0.11605	0.42383	0.30778
z	7.58761	-6.93396	0.65365
μ [Debye]			5.40472

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42848121	Eh
Final Single Point Energy	-965.45036986
CPCM Dielectric	-0.02905364	Eh
Nuclear Repulsion	1780.41359362	Eh
Dispersion correction	-0.021888655	Eh

Report data

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