Bioallethrin_S_CONF137_octanol

Title:	Bioallethrin_S_CONF137_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454162
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_CONF137_octanol
O	-0.444375	0.031223	-0.834934
O	0.551598	1.792179	0.129916
O	-4.951989	-0.771066	-1.470883
C	2.967996	0.789771	-1.643021
C	3.177273	0.407939	-0.208778
C	1.863952	0.067862	-0.888441
C	2.834353	2.254048	-1.982370
C	3.644003	-0.004047	-2.735089
C	4.068751	-0.692965	0.207587
C	0.623573	0.744487	-0.467057
C	4.984293	-0.654899	1.181947
C	-1.757640	0.499434	-0.516357
C	5.804256	-1.867627	1.508633
C	5.285552	0.543945	2.028974
C	-2.723146	0.174654	-1.646768
C	-2.303917	-0.232009	0.685335
C	-3.505824	-0.773188	0.432636
C	-3.886907	-0.499515	-0.958375
C	-1.565915	-0.236542	1.970769
C	-4.408291	-1.491926	1.374938
C	-5.308084	-0.596224	2.176713
C	-5.292691	0.730681	2.194328
H	3.110719	1.244679	0.478388
H	1.728939	-0.969706	-1.174268
H	2.179834	2.398982	-2.844607
H	2.447114	2.853637	-1.161494
H	3.814067	2.658251	-2.245267
H	3.130022	0.143527	-3.686984
H	4.677002	0.325935	-2.864302
H	3.660969	-1.075134	-2.537109
H	3.951789	-1.628014	-0.332943
H	-1.730957	1.572403	-0.313327
H	5.665706	-2.165747	2.551596
H	5.549294	-2.721276	0.880438
H	6.871999	-1.666470	1.386272
H	4.723734	1.433928	1.752194
H	5.078150	0.334705	3.081957
H	6.347838	0.795228	1.970809
H	-2.279584	-0.524727	-2.360143
H	-3.046572	1.052298	-2.206756
H	-2.104567	-0.767492	2.753067
H	-1.391748	0.786126	2.312860
H	-0.583996	-0.703178	1.861997
H	-5.030063	-2.200306	0.819387
H	-3.825456	-2.107437	2.067003
H	-6.025750	-1.120151	2.801015
H	-5.983902	1.283410	2.817878
H	-4.604868	1.318302	1.597725

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	1.430167
O1	C10	1.335886
O2	C10	1.207980
O3	C18	1.212767
C4	C5	1.498881
C4	C7	1.509015
C4	C8	1.509882
C4	C6	1.519690
C5	H23	1.084786
C5	C9	1.476510
C5	C6	1.517368
C6	H24	1.084653
C6	C10	1.474424
C7	H27	1.091941
C7	H26	1.087795
C7	H25	1.092178
C8	H29	1.092095
C8	H30	1.089363
C8	H28	1.091814
C9	C11	1.337551
C9	H31	1.086356
C11	C13	1.499924
C11	C14	1.498479
C12	C16	1.509136
C12	H32	1.092335
C12	C15	1.521681
C13	H33	1.093546
C13	H35	1.093394
C13	H34	1.090115
C14	H37	1.093421
C14	H38	1.093150
C14	H36	1.088263
C15	H40	1.090161
C15	C18	1.510870
C15	H39	1.093062
C16	C17	1.342130
C16	C19	1.482231
C17	C18	1.468003
C17	C20	1.489619
C19	H43	1.092587
C19	H41	1.088138
C19	H42	1.092342
C20	H44	1.094093
C20	H45	1.094305
C20	C21	1.501583
C21	H46	1.085954
C21	C22	1.327111
C22	H48	1.083667
C22	H47	1.082634

Solvation input


CPCM Dielectric	-0.02974908Eh
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	-965.42995414	Eh
Nuclear Repulsion	1778.52368194	Eh
Electronic Energy	-2743.95363609	Eh
One Electron Energy	-4843.19089281	Eh
Two Electron Energy	2099.23725673	Eh
Potential Energy	-1926.41168579	Eh
Kinetic Energy	960.98173165	Eh
Virial Ratio	2.00462883
Dispersion correction	-0.022232102	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.37997	-22.32865	2.05132
y	-0.06069	-0.40837	-0.46906
z	6.48957	-5.80153	0.68804
μ [Debye]			5.62727

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42995414	Eh
Final Single Point Energy	-965.45218624
CPCM Dielectric	-0.02974908	Eh
Nuclear Repulsion	1778.52368194	Eh
Dispersion correction	-0.022232102	Eh

Report data

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