Bioallethrin_CONF130_octanol

Title:	Bioallethrin_CONF130_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453934
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_CONF130_octanol
O	-0.167213	0.354349	1.527835
O	-0.085847	-0.078171	-0.666080
O	-3.578422	2.573990	-0.861017
C	2.411571	-1.792323	0.267464
C	2.841450	-0.546692	-0.425220
C	1.838150	-0.450968	0.708319
C	3.344904	-2.441031	1.261363
C	1.552170	-2.785172	-0.475622
C	4.198886	0.036446	-0.266630
C	0.450744	-0.054625	0.416481
C	4.481418	1.337166	-0.376527
C	-1.521882	0.801675	1.463469
C	3.443739	2.383401	-0.644475
C	5.880869	1.849690	-0.226487
C	-1.767931	2.087554	0.679918
C	-2.477644	-0.205133	0.878269
C	-3.342646	0.368979	0.027593
C	-2.989525	1.779474	-0.157404
C	-2.429710	-1.630102	1.285334
C	-4.454572	-0.296405	-0.720352
C	-3.919752	-1.048786	-1.903097
C	-4.013704	-2.362717	-2.065489
H	2.392217	-0.405243	-1.405667
H	2.217028	-0.089276	1.657556
H	2.782376	-3.045873	1.975189
H	4.049058	-3.104074	0.753965
H	3.924221	-1.715342	1.832495
H	0.897610	-3.329083	0.208952
H	0.931896	-2.327570	-1.243679
H	2.189468	-3.521398	-0.970223
H	5.013487	-0.655740	-0.072009
H	-1.776619	0.944476	2.516289
H	3.379163	3.084787	0.192147
H	2.448685	1.974180	-0.812158
H	3.711363	2.977872	-1.521837
H	6.591061	1.051817	-0.008921
H	5.943946	2.586278	0.579057
H	6.212986	2.358869	-1.135224
H	-0.934749	2.360897	0.029848
H	-1.957331	2.943280	1.329634
H	-3.404340	-2.109301	1.197702
H	-1.740203	-2.186122	0.643430
H	-2.078849	-1.744980	2.311449
H	-5.164855	0.463847	-1.057245
H	-5.003291	-0.975925	-0.064136
H	-3.408662	-0.452797	-2.653895
H	-3.596956	-2.854724	-2.935352
H	-4.509995	-2.996348	-1.338908

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	1.335754
O1	C12	1.428066
O2	C10	1.208479
O3	C18	1.213724
C4	C7	1.509890
C4	C6	1.523942
C4	C5	1.488692
C4	C8	1.508806
C5	H23	1.087701
C5	C6	1.516801
C5	C9	1.485878
C6	H24	1.084168
C6	C10	1.472125
C7	H27	1.090149
C7	H26	1.092205
C7	H25	1.091705
C8	H28	1.092213
C8	H30	1.092157
C8	H29	1.088141
C9	C11	1.335580
C9	H31	1.086542
C11	C13	1.497725
C11	C14	1.497884
C12	C15	1.525771
C12	H32	1.092572
C12	C16	1.506520
C13	H35	1.093061
C13	H34	1.088904
C13	H33	1.093640
C14	H37	1.093363
C14	H36	1.090096
C14	H38	1.093329
C15	H40	1.090995
C15	H39	1.091558
C15	C18	1.512717
C16	C19	1.482746
C16	C17	1.342193
C17	C18	1.465747
C17	C20	1.496174
C19	H43	1.090510
C19	H42	1.093901
C19	H41	1.089594
C20	H45	1.092456
C20	C21	1.500332
C20	H44	1.093610
C21	H46	1.086330
C21	C22	1.327258
C22	H48	1.084303
C22	H47	1.082779

Solvation input


CPCM Dielectric	-0.02974029Eh
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	-965.42529459	Eh
Nuclear Repulsion	1845.36208193	Eh
Electronic Energy	-2810.78737652	Eh
One Electron Energy	-4977.44930036	Eh
Two Electron Energy	2166.66192384	Eh
Potential Energy	-1926.41995668	Eh
Kinetic Energy	960.99466209	Eh
Virial Ratio	2.00461047
Dispersion correction	-0.024464990	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.84491	-16.41991	1.42500
y	-9.98521	8.66106	-1.32415
z	0.27136	1.78243	2.05379
μ [Debye]			7.19020

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42529459	Eh
Final Single Point Energy	-965.44975958
CPCM Dielectric	-0.02974029	Eh
Nuclear Repulsion	1845.36208193	Eh
Dispersion correction	-0.024464990	Eh

Report data

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