Allethrin_CONF238_octanol

Title:	Allethrin_CONF238_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453337
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_CONF238_octanol
O	0.064833	-0.065145	0.870689
O	-0.166317	-2.082279	1.811311
O	4.006405	2.393645	0.588376
C	-2.974047	0.134993	1.580131
C	-2.724256	0.030875	0.103118
C	-2.102404	-0.984680	1.037140
C	-2.363040	1.290510	2.334070
C	-4.313390	-0.285414	2.134675
C	-3.758450	-0.427473	-0.849453
C	-0.652785	-1.108330	1.286081
C	-4.208649	0.248806	-1.910741
C	1.484743	-0.079183	1.039392
C	-5.238851	-0.347019	-2.822416
C	-3.749159	1.620824	-2.300590
C	2.001651	1.300901	1.414982
C	2.173592	-0.410721	-0.261434
C	3.148413	0.469544	-0.540665
C	3.180364	1.510730	0.493434
C	1.802053	-1.620899	-1.032006
C	4.133067	0.424600	-1.667428
C	5.243649	-0.543836	-1.386398
C	5.574129	-1.560469	-2.172898
H	-2.037741	0.777305	-0.280820
H	-2.580429	-1.958649	1.057298
H	-2.118671	1.007164	3.360178
H	-1.460536	1.681761	1.869221
H	-3.079963	2.112659	2.385752
H	-4.716453	-1.171585	1.645689
H	-4.233993	-0.507821	3.200841
H	-5.044445	0.517801	2.019355
H	-4.175707	-1.413365	-0.663873
H	1.759350	-0.819376	1.794282
H	-4.873233	-0.390438	-3.852113
H	-5.519848	-1.357347	-2.524699
H	-6.146017	0.262909	-2.843977
H	-4.608185	2.275974	-2.467171
H	-3.113427	2.099484	-1.557442
H	-3.197200	1.593694	-3.244390
H	2.288128	1.390599	2.462781
H	1.254990	2.072179	1.208104
H	2.385463	-1.723320	-1.944477
H	0.745366	-1.601956	-1.308539
H	1.953082	-2.519492	-0.429068
H	3.634275	0.159363	-2.601926
H	4.553042	1.424821	-1.808660
H	5.799248	-0.377700	-0.467576
H	6.388195	-2.227890	-1.919369
H	5.048495	-1.764090	-3.099257

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	1.332577
O1	C12	1.429966
O2	C10	1.208757
O3	C18	1.212805
C4	C6	1.519299
C4	C8	1.509338
C4	C5	1.501600
C4	C7	1.508964
C5	C6	1.513423
C5	C9	1.478862
C5	H23	1.084375
C6	C10	1.476027
C6	H24	1.085140
C7	H26	1.087968
C7	H25	1.092199
C7	H27	1.092052
C8	H29	1.092007
C8	H28	1.089434
C8	H30	1.092197
C9	C11	1.336550
C9	H31	1.086520
C11	C14	1.498515
C11	C13	1.499158
C12	C15	1.520820
C12	H32	1.092316
C12	C16	1.508834
C13	H33	1.093544
C13	H34	1.090118
C13	H35	1.093356
C14	H37	1.088825
C14	H38	1.093688
C14	H36	1.093113
C15	H39	1.089953
C15	H40	1.093239
C15	C18	1.510842
C16	C19	1.482010
C16	C17	1.342800
C17	C18	1.467804
C17	C20	1.497050
C19	H42	1.092436
C19	H43	1.092618
C19	H41	1.087870
C20	H44	1.091985
C20	H45	1.093969
C20	C21	1.500080
C21	H46	1.086520
C21	C22	1.327156
C22	H47	1.082789
C22	H48	1.084386

Solvation input


CPCM Dielectric	-0.02938442Eh
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	-965.42725676	Eh
Nuclear Repulsion	1799.68988531	Eh
Electronic Energy	-2765.11714207	Eh
One Electron Energy	-4885.07745456	Eh
Two Electron Energy	2119.96031249	Eh
Potential Energy	-1926.41222080	Eh
Kinetic Energy	960.98496404	Eh
Virial Ratio	2.00462265
Dispersion correction	-0.022817322	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.81928	17.99299	-1.82629
y	-0.38012	0.10055	-0.27958
z	-9.33796	8.47463	-0.86333
μ [Debye]			5.18354

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42725676	Eh
Final Single Point Energy	-965.45007408
CPCM Dielectric	-0.02938442	Eh
Nuclear Repulsion	1799.68988531	Eh
Dispersion correction	-0.022817322	Eh

Report data

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