Bioallethrin_S_CONF101_octanol

Title:	Bioallethrin_S_CONF101_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454151
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_S_CONF101_octanol
O	-0.402081	-0.069466	-0.999372
O	0.425040	1.995437	-1.267711
O	-4.706311	-1.631649	-0.818321
C	3.063824	0.452433	-1.983248
C	3.117433	0.870843	-0.555589
C	1.897908	0.119827	-1.061031
C	2.928068	1.507392	-3.053411
C	3.877920	-0.739191	-2.428141
C	4.025052	0.227522	0.430303
C	0.597609	0.807267	-1.128865
C	3.698245	-0.067839	1.691014
C	-1.760018	0.382546	-1.024178
C	4.673775	-0.719656	2.622215
C	2.343020	0.201855	2.271481
C	-2.641452	-0.681217	-1.663493
C	-2.290161	0.532705	0.381338
C	-3.403727	-0.191027	0.576022
C	-3.728193	-0.935840	-0.646107
C	-1.613274	1.408372	1.367216
C	-4.219583	-0.294099	1.818559
C	-3.649292	-1.201116	2.870442
C	-2.491893	-1.849194	2.823049
H	2.936246	1.932011	-0.396339
H	1.835544	-0.923446	-0.773234
H	3.920159	1.784345	-3.416788
H	2.360633	1.133855	-3.908375
H	2.447796	2.417598	-2.701620
H	4.900384	-0.439614	-2.668826
H	3.931004	-1.519983	-1.668934
H	3.446659	-1.183374	-3.327504
H	5.032152	0.001763	0.089472
H	-1.826888	1.333826	-1.556879
H	5.625330	-0.938992	2.137675
H	4.874409	-0.084986	3.489348
H	4.271608	-1.657700	3.015039
H	2.428896	0.619758	3.277179
H	1.752321	0.894948	1.675120
H	1.770612	-0.725228	2.371072
H	-2.089041	-1.607792	-1.837358
H	-3.064525	-0.371849	-2.619800
H	-0.630923	1.008615	1.631950
H	-2.186015	1.506781	2.287830
H	-1.446501	2.405639	0.955683
H	-4.364824	0.696892	2.260903
H	-5.225766	-0.643509	1.568155
H	-4.271753	-1.309949	3.753570
H	-2.176103	-2.474870	3.648209
H	-1.818652	-1.791541	1.975766

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	1.335968
O1	C12	1.431406
O2	C10	1.208638
O3	C18	1.212651
C4	C6	1.523309
C4	C7	1.508846
C4	C5	1.488674
C4	C8	1.510182
C5	C6	1.518795
C5	H23	1.088240
C5	C9	1.486478
C6	H24	1.084036
C6	C10	1.472397
C7	H25	1.092241
C7	H27	1.087609
C7	H26	1.092005
C8	H28	1.092295
C8	H29	1.090344
C8	H30	1.091851
C9	H31	1.086915
C9	C11	1.335452
C11	C13	1.497885
C11	C14	1.498770
C12	C16	1.509660
C12	H32	1.092326
C12	C15	1.522249
C13	H34	1.093151
C13	H33	1.090112
C13	H35	1.093607
C14	H37	1.088554
C14	H36	1.092450
C14	H38	1.094099
C15	H40	1.090515
C15	H39	1.092670
C15	C18	1.510269
C16	C17	1.342281
C16	C19	1.482202
C17	C20	1.490014
C17	C18	1.467523
C19	H43	1.091657
C19	H41	1.093116
C19	H42	1.088690
C20	C21	1.501456
C20	H45	1.094163
C20	H44	1.094909
C21	C22	1.327337
C21	H46	1.085918
C22	H48	1.083728
C22	H47	1.082628

Solvation input


CPCM Dielectric	-0.02797553Eh
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	-965.42756235	Eh
Nuclear Repulsion	1833.63624127	Eh
Electronic Energy	-2799.06380363	Eh
One Electron Energy	-4953.25906481	Eh
Two Electron Energy	2154.19526118	Eh
Potential Energy	-1926.41316806	Eh
Kinetic Energy	960.98560571	Eh
Virial Ratio	2.00462229
Dispersion correction	-0.024420150	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.90914	-19.28631	1.62284
y	-0.15855	0.54591	0.38736
z	8.66741	-7.87923	0.78818
μ [Debye]			4.69020

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42756235	Eh
Final Single Point Energy	-965.4519825
CPCM Dielectric	-0.02797553	Eh
Nuclear Repulsion	1833.63624127	Eh
Dispersion correction	-0.024420150	Eh

Report data

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