Bioallethrin_S_CONF245_octanol

Title:	Bioallethrin_S_CONF245_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454193
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_CONF245_octanol
O	-0.324227	-0.071706	-1.526945
O	0.135185	-0.096041	0.661728
O	-3.902378	-2.141897	0.796939
C	2.688415	1.433025	-0.493044
C	3.042199	0.075481	0.038858
C	1.893538	0.214486	-0.936361
C	2.085101	2.435483	0.459165
C	3.553134	2.073315	-1.551494
C	4.261387	-0.648762	-0.372724
C	0.505702	-0.002848	-0.483614
C	5.130147	-1.268444	0.433310
C	-1.722109	-0.270573	-1.314203
C	6.327502	-1.974060	-0.130203
C	5.018512	-1.336098	1.926077
C	-2.127012	-1.640065	-0.779750
C	-2.371217	0.725730	-0.384412
C	-3.236353	0.125707	0.448651
C	-3.194673	-1.326546	0.242997
C	-2.104897	2.176053	-0.537965
C	-4.184878	0.744420	1.425207
C	-5.550022	0.888203	0.817438
C	-6.624449	0.208864	1.198439
H	2.726535	-0.084418	1.064268
H	2.083810	-0.096384	-1.958171
H	2.878852	3.035233	0.909673
H	1.415363	3.122315	-0.063478
H	1.528842	1.974901	1.273299
H	4.415519	2.565557	-1.096680
H	3.927937	1.360375	-2.284764
H	2.989068	2.833997	-2.095050
H	4.460537	-0.678275	-1.440242
H	-2.139092	-0.120003	-2.312965
H	6.337655	-3.027459	0.163278
H	6.360448	-1.929341	-1.218927
H	7.255403	-1.540071	0.252342
H	4.880217	-2.369469	2.255808
H	5.942230	-0.986987	2.394585
H	4.201109	-0.746601	2.336498
H	-1.303371	-2.167945	-0.294717
H	-2.515321	-2.299069	-1.557075
H	-2.296792	2.490189	-1.566636
H	-1.059935	2.417074	-0.329960
H	-2.721186	2.782541	0.122395
H	-4.239959	0.127063	2.324732
H	-3.814906	1.724331	1.735483
H	-5.627139	1.592137	-0.006666
H	-7.580047	0.344558	0.707511
H	-6.589916	-0.513760	2.005780

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	1.427894
O1	C10	1.334939
O2	C10	1.207384
O3	C18	1.213464
C4	C7	1.508513
C4	C5	1.500336
C4	C8	1.509313
C4	C6	1.520920
C5	H23	1.084747
C5	C6	1.513207
C5	C9	1.476600
C6	H24	1.084868
C6	C10	1.475907
C7	H26	1.092448
C7	H27	1.088289
C7	H25	1.092107
C8	H28	1.092184
C8	H29	1.089241
C8	H30	1.091907
C9	H31	1.086336
C9	C11	1.337326
C11	C14	1.498463
C11	C13	1.499700
C12	C15	1.524826
C12	H32	1.092736
C12	C16	1.509461
C13	H35	1.093475
C13	H34	1.090140
C13	H33	1.093565
C14	H37	1.092993
C14	H38	1.088163
C14	H36	1.093482
C15	H39	1.091924
C15	H40	1.090552
C15	C18	1.511359
C16	C19	1.482546
C16	C17	1.342565
C17	C18	1.467334
C17	C20	1.495382
C19	H43	1.087987
C19	H41	1.092552
C19	H42	1.092384
C20	H44	1.092387
C20	C21	1.501224
C20	H45	1.092418
C21	C22	1.327048
C21	H46	1.086562
C22	H47	1.082862
C22	H48	1.084056

Solvation input


CPCM Dielectric	-0.03253729Eh
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	-965.42677376	Eh
Nuclear Repulsion	1800.54658904	Eh
Electronic Energy	-2765.97336281	Eh
One Electron Energy	-4887.72438534	Eh
Two Electron Energy	2121.75102254	Eh
Potential Energy	-1926.41266220	Eh
Kinetic Energy	960.98588843	Eh
Virial Ratio	2.00462118
Dispersion correction	-0.022998257	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.37187	-18.68369	1.68818
y	8.80082	-6.96226	1.83856
z	1.21223	-2.86837	-1.65614
μ [Debye]			7.61397

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42677376	Eh
Final Single Point Energy	-965.44977202
CPCM Dielectric	-0.03253729	Eh
Nuclear Repulsion	1800.54658904	Eh
Dispersion correction	-0.022998257	Eh

Report data

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