Allethrin_RS_CONF138_octanol

Title:	Allethrin_RS_CONF138_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453704
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_RS_CONF138_octanol
O	-0.290813	0.614268	0.266879
O	1.087818	0.745655	-1.479587
O	-4.081780	-1.270329	-1.591270
C	3.306496	1.038444	0.716763
C	3.237702	-0.429780	0.436291
C	1.952922	0.352517	0.731195
C	3.676416	2.026032	-0.362146
C	3.816509	1.451222	2.077558
C	3.537587	-1.011900	-0.884800
C	0.922360	0.589400	-0.293026
C	4.090856	-2.209076	-1.114251
C	-1.409847	0.879845	-0.580796
C	4.481639	-3.207401	-0.067546
C	4.371178	-2.654278	-2.519107
C	-1.855790	-0.314106	-1.416579
C	-2.580121	1.194349	0.311840
C	-3.662292	0.469247	-0.009935
C	-3.319538	-0.480230	-1.075673
C	-2.454789	2.218520	1.376103
C	-5.021274	0.518611	0.611965
C	-5.107311	-0.407071	1.789668
C	-5.347933	-0.018165	3.035501
H	3.514945	-1.053037	1.278884
H	1.541691	0.182382	1.719317
H	3.382993	1.732133	-1.365326
H	3.223932	2.998671	-0.158633
H	4.759322	2.165449	-0.367892
H	3.542213	0.735031	2.853292
H	4.905599	1.531035	2.070747
H	3.414434	2.424594	2.366437
H	3.309412	-0.406154	-1.752835
H	-1.190107	1.749640	-1.207773
H	5.539500	-3.467907	-0.162822
H	3.924269	-4.138773	-0.202650
H	4.316675	-2.871857	0.954798
H	3.871475	-3.601558	-2.739838
H	5.440158	-2.828585	-2.670887
H	4.043082	-1.922632	-3.257619
H	-1.318479	-1.224604	-1.139196
H	-1.717960	-0.168899	-2.488345
H	-1.890196	1.821095	2.223200
H	-1.909812	3.093610	1.017324
H	-3.423106	2.544061	1.751985
H	-5.764990	0.228085	-0.135858
H	-5.262571	1.537565	0.920417
H	-4.946875	-1.460928	1.580075
H	-5.393958	-0.730678	3.849549
H	-5.516400	1.022491	3.289150

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	1.336376
O1	C12	1.428748
O2	C10	1.208188
O3	C18	1.212893
C4	C5	1.496355
C4	C6	1.517520
C4	C8	1.510716
C4	C7	1.508713
C5	C6	1.532846
C5	C9	1.474475
C5	H23	1.084101
C6	H24	1.083717
C6	C10	1.472141
C7	H25	1.085746
C7	H27	1.091859
C7	H26	1.091873
C8	H28	1.090840
C8	H29	1.092032
C8	H30	1.092048
C9	C11	1.338650
C9	H31	1.082810
C11	C14	1.500135
C11	C13	1.498318
C12	H32	1.094500
C12	C16	1.505076
C12	C15	1.524112
C13	H35	1.088573
C13	H33	1.093623
C13	H34	1.093786
C14	H37	1.093681
C14	H38	1.090116
C14	H36	1.093510
C15	H40	1.090305
C15	H39	1.093001
C15	C18	1.512075
C16	C19	1.482326
C16	C17	1.341792
C17	C20	1.495336
C17	C18	1.467918
C19	H42	1.091561
C19	H41	1.092834
C19	H43	1.088532
C20	C21	1.500425
C20	H44	1.093964
C20	H45	1.091620
C21	H46	1.086409
C21	C22	1.327120
C22	H47	1.082805
C22	H48	1.084290

Solvation input


CPCM Dielectric	-0.02915433Eh
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	-965.42772861	Eh
Nuclear Repulsion	1783.80014869	Eh
Electronic Energy	-2749.22787730	Eh
One Electron Energy	-4854.06096286	Eh
Two Electron Energy	2104.83308556	Eh
Potential Energy	-1926.41574238	Eh
Kinetic Energy	960.98801377	Eh
Virial Ratio	2.00461995
Dispersion correction	-0.021818441	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.11392	-17.81848	1.29544
y	-0.21455	1.47304	1.25850
z	7.94886	-6.05902	1.88984
μ [Debye]			6.64449

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42772861	Eh
Final Single Point Energy	-965.44954705
CPCM Dielectric	-0.02915433	Eh
Nuclear Repulsion	1783.80014869	Eh
Dispersion correction	-0.021818441	Eh

Report data

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