Allethrin_CONF200_octanol

Title:	Allethrin_CONF200_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453326
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_CONF200_octanol
O	0.555248	-0.391794	0.449618
O	-0.833232	0.562040	1.914301
O	3.921767	2.669870	-0.109230
C	-2.842139	-1.537250	0.673806
C	-3.123462	-0.159494	0.157307
C	-1.709955	-0.710180	0.086365
C	-2.928160	-1.779537	2.160198
C	-3.259646	-2.740166	-0.138371
C	-3.874194	0.098792	-1.085069
C	-0.657824	-0.109804	0.925031
C	-4.784034	1.064837	-1.249100
C	1.683908	0.168474	1.128881
C	-5.516342	1.222667	-2.546345
C	-5.171113	2.034373	-0.165495
C	1.922256	1.636433	0.796079
C	2.903836	-0.553196	0.621803
C	3.827995	0.294896	0.145963
C	3.320436	1.670500	0.222813
C	2.984566	-2.030761	0.700223
C	5.160378	-0.037366	-0.430387
C	5.124440	-0.475459	-1.865972
C	4.043475	-0.670852	-2.611032
H	-3.264456	0.576985	0.941720
H	-1.371840	-1.041670	-0.889268
H	-2.734146	-0.890463	2.756022
H	-3.931708	-2.127118	2.413429
H	-2.226200	-2.555487	2.472806
H	-2.688269	-3.619581	0.165341
H	-4.316852	-2.962207	0.022273
H	-3.107563	-2.607568	-1.208741
H	-3.668545	-0.557324	-1.925511
H	1.579886	0.004341	2.205307
H	-5.330335	2.206643	-2.985589
H	-5.229913	0.467568	-3.278673
H	-6.597702	1.153959	-2.397478
H	-5.877447	1.584080	0.537684
H	-4.317369	2.383573	0.417101
H	-5.659550	2.915650	-0.583695
H	1.844980	2.291208	1.664724
H	1.216170	2.007103	0.048753
H	3.987392	-2.400055	0.492832
H	2.305198	-2.494173	-0.018642
H	2.681684	-2.382572	1.688654
H	5.823939	0.828526	-0.347368
H	5.643068	-0.823950	0.158657
H	6.100780	-0.648316	-2.308912
H	4.134797	-0.993192	-3.640575
H	3.036987	-0.515459	-2.240980

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	1.431493
O1	C10	1.333071
O2	C10	1.208635
O3	C18	1.212680
C4	C5	1.498041
C4	C7	1.508464
C4	C6	1.520188
C4	C8	1.510282
C5	C9	1.474384
C5	H23	1.085166
C5	C6	1.518647
C6	H24	1.084466
C6	C10	1.473361
C7	H26	1.091809
C7	H25	1.087704
C7	H27	1.092049
C8	H28	1.091826
C8	H30	1.089221
C8	H29	1.092151
C9	C11	1.337145
C9	H31	1.085874
C11	C13	1.498009
C11	C14	1.504669
C12	C15	1.523965
C12	H32	1.093825
C12	C16	1.505377
C13	H33	1.093500
C13	H35	1.093719
C13	H34	1.090193
C14	H37	1.090980
C14	H38	1.090922
C14	H36	1.093678
C15	C18	1.511523
C15	H39	1.090526
C15	H40	1.092909
C16	C19	1.481845
C16	C17	1.341549
C17	C18	1.468267
C17	C20	1.489235
C19	H42	1.092272
C19	H41	1.088600
C19	H43	1.092018
C20	H44	1.094063
C20	C21	1.501373
C20	H45	1.094841
C21	H46	1.085963
C21	C22	1.327320
C22	H47	1.082683
C22	H48	1.083561

Solvation input


CPCM Dielectric	-0.03005052Eh
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	-965.42981435	Eh
Nuclear Repulsion	1786.11665063	Eh
Electronic Energy	-2751.54646498	Eh
One Electron Energy	-4858.49784677	Eh
Two Electron Energy	2106.95138179	Eh
Potential Energy	-1926.42106362	Eh
Kinetic Energy	960.99124927	Eh
Virial Ratio	2.00461874
Dispersion correction	-0.022180014	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.66618	19.84327	-0.82291
y	-9.83173	7.47984	-2.35189
z	-5.48444	5.44389	-0.04055
μ [Debye]			6.33424

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42981435	Eh
Final Single Point Energy	-965.45199437
CPCM Dielectric	-0.03005052	Eh
Nuclear Repulsion	1786.11665063	Eh
Dispersion correction	-0.022180014	Eh

Report data

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