Allethrin_RR_CONF74_octanol

Title:	Allethrin_RR_CONF74_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453550
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_RR_CONF74_octanol
O	-0.274613	-0.406521	0.109585
O	0.846974	0.196920	-1.736550
O	-4.262512	-2.750885	0.271910
C	2.709316	1.552028	0.416693
C	3.347957	0.297794	-0.098667
C	1.916385	0.255516	0.403831
C	3.081576	2.076806	1.782608
C	2.396927	2.652781	-0.567081
C	4.391786	-0.439159	0.638850
C	0.809569	0.026011	-0.541800
C	5.489659	-0.967170	0.089583
C	-1.466239	-0.723339	-0.611067
C	6.491534	-1.706613	0.921947
C	5.804723	-0.861645	-1.379850
C	-1.979584	-2.101886	-0.222226
C	-2.572218	0.230085	-0.231584
C	-3.702503	-0.431047	0.094286
C	-3.441291	-1.881097	0.075707
C	-2.356075	1.694766	-0.299455
C	-5.020687	0.076429	0.448918
C	-5.578311	1.201024	-0.006131
C	-6.927051	1.689298	0.392336
H	3.436659	0.264266	-1.179968
H	1.767815	-0.189043	1.381664
H	2.302286	2.742348	2.159264
H	3.219620	1.287610	2.520686
H	4.009256	2.650966	1.732050
H	3.227349	3.360508	-0.594863
H	2.244193	2.294748	-1.582295
H	1.506019	3.208908	-0.267758
H	4.239969	-0.563496	1.706827
H	-1.279445	-0.655808	-1.685595
H	6.613831	-2.733898	0.567491
H	7.478667	-1.240599	0.855991
H	6.208125	-1.745690	1.973921
H	6.723843	-1.393516	-1.625492
H	5.013541	-1.284051	-2.002447
H	5.940202	0.174525	-1.696303
H	-1.484531	-2.461730	0.683751
H	-1.838141	-2.858081	-0.994757
H	-2.502022	2.056448	-1.320896
H	-1.340897	1.967249	-0.010216
H	-3.049906	2.236012	0.342626
H	-5.595263	-0.546639	1.128748
H	-5.046112	1.812769	-0.727513
H	-7.564245	1.838190	-0.482239
H	-7.429979	0.998579	1.068963
H	-6.857304	2.660352	0.889065

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	1.428176
O1	C10	1.336726
O2	C10	1.207492
O3	C18	1.212201
C4	C6	1.519819
C4	C7	1.509865
C4	C8	1.508991
C4	C5	1.498853
C5	C6	1.517791
C5	H23	1.085451
C5	C9	1.475334
C6	H24	1.084372
C6	C10	1.473748
C7	H27	1.092157
C7	H26	1.089333
C7	H25	1.091837
C8	H30	1.092057
C8	H28	1.091444
C8	H29	1.087279
C9	H31	1.085856
C9	C11	1.336344
C11	C14	1.506531
C11	C13	1.497785
C12	H32	1.092732
C12	C15	1.521549
C12	C16	1.508713
C13	H35	1.090182
C13	H34	1.093595
C13	H33	1.093577
C14	H38	1.091854
C14	H36	1.089958
C14	H37	1.091798
C15	C18	1.508012
C15	H40	1.090248
C15	H39	1.093325
C16	C19	1.482098
C16	C17	1.349382
C17	C20	1.456333
C17	C18	1.473507
C19	H42	1.090180
C19	H41	1.093369
C19	H43	1.089319
C20	H44	1.086517
C20	C21	1.335188
C21	C22	1.488720
C21	H45	1.085292
C22	H48	1.092955
C22	H47	1.089887
C22	H46	1.092276

Solvation input


CPCM Dielectric	-0.02864647Eh
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	-965.43502554	Eh
Nuclear Repulsion	1756.14389742	Eh
Electronic Energy	-2721.57892296	Eh
One Electron Energy	-4798.50575525	Eh
Two Electron Energy	2076.92683229	Eh
Potential Energy	-1926.42791497	Eh
Kinetic Energy	960.99288943	Eh
Virial Ratio	2.00462244
Dispersion correction	-0.021140318	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.50669	-17.26383	1.24286
y	13.11285	-11.28023	1.83262
z	2.89707	-2.46854	0.42853
μ [Debye]			5.73278

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.43502554	Eh
Final Single Point Energy	-965.45616586
CPCM Dielectric	-0.02864647	Eh
Nuclear Repulsion	1756.14389742	Eh
Dispersion correction	-0.021140318	Eh

Report data

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