Allethrin_CONF218_octanol

Title:	Allethrin_CONF218_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453333
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_CONF218_octanol
O	0.359930	-0.428927	0.553098
O	-0.971962	0.468505	2.103026
O	3.630528	2.719634	-0.091474
C	-3.000566	-1.650995	0.877125
C	-3.335205	-0.258689	0.467353
C	-1.917491	-0.760578	0.279777
C	-2.977741	-1.999740	2.344607
C	-3.437849	-2.798917	-0.000472
C	-4.177663	0.057025	-0.715728
C	-0.834930	-0.176981	1.089694
C	-3.988555	1.104983	-1.521795
C	1.507432	0.141311	1.190359
C	-4.898309	1.376262	-2.680121
C	-2.866145	2.082168	-1.352418
C	1.697775	1.621550	0.880848
C	2.716484	-0.541109	0.609469
C	3.600219	0.337962	0.113535
C	3.067328	1.699996	0.245921
C	2.828797	-2.018412	0.645928
C	4.910427	0.049663	-0.532946
C	4.815969	-0.341104	-1.979794
C	3.704812	-0.530199	-2.680907
H	-3.436299	0.435379	1.299213
H	-1.628996	-1.020558	-0.732610
H	-3.961663	-2.361340	2.651357
H	-2.259430	-2.796616	2.548213
H	-2.730892	-1.153654	2.983261
H	-3.417467	-2.547464	-1.061258
H	-2.787932	-3.663778	0.145918
H	-4.455773	-3.107799	0.248614
H	-5.021473	-0.599673	-0.909326
H	1.459904	-0.048491	2.266658
H	-5.682981	0.625463	-2.774986
H	-5.378507	2.353475	-2.580478
H	-4.340458	1.402813	-3.620127
H	-3.243632	3.107885	-1.358293
H	-2.303990	1.942249	-0.430601
H	-2.161901	2.010780	-2.186498
H	1.646558	2.255170	1.766993
H	0.949440	1.991941	0.175372
H	2.573131	-2.401821	1.636621
H	3.829519	-2.362407	0.388356
H	2.129080	-2.476960	-0.057327
H	5.562412	0.924503	-0.450728
H	5.433275	-0.746737	0.006566
H	5.773801	-0.482852	-2.471869
H	3.752009	-0.818098	-3.723657
H	2.714454	-0.405463	-2.258500

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	1.431095
O1	C10	1.333830
O2	C10	1.209244
O3	C18	1.212721
C4	C5	1.489434
C4	C6	1.524047
C4	C7	1.508525
C4	C8	1.509675
C5	H23	1.088091
C5	C9	1.486301
C5	C6	1.515582
C6	H24	1.084318
C6	C10	1.472579
C7	H27	1.088428
C7	H26	1.091988
C7	H25	1.092224
C8	H28	1.090372
C8	H30	1.092530
C8	H29	1.091699
C9	C11	1.335560
C9	H31	1.086622
C11	C14	1.497793
C11	C13	1.497653
C12	C15	1.524183
C12	H32	1.093939
C12	C16	1.504971
C13	H35	1.093396
C13	H34	1.093373
C13	H33	1.090142
C14	H36	1.092990
C14	H37	1.088734
C14	H38	1.093959
C15	C18	1.511609
C15	H39	1.090573
C15	H40	1.093111
C16	C19	1.482015
C16	C17	1.341530
C17	C18	1.468549
C17	C20	1.489194
C19	H42	1.089092
C19	H41	1.092630
C19	H43	1.092903
C20	C21	1.501663
C20	H44	1.094161
C20	H45	1.094850
C21	C22	1.327398
C21	H46	1.086127
C22	H47	1.082793
C22	H48	1.083880

Solvation input


CPCM Dielectric	-0.02907359Eh
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	-965.42923634	Eh
Nuclear Repulsion	1816.05728422	Eh
Electronic Energy	-2781.48652056	Eh
One Electron Energy	-4918.30701438	Eh
Two Electron Energy	2136.82049382	Eh
Potential Energy	-1926.41669629	Eh
Kinetic Energy	960.98745995	Eh
Virial Ratio	2.00462210
Dispersion correction	-0.023386086	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.90248	15.32664	-0.57583
y	-9.51656	7.23681	-2.27975
z	-7.91958	7.64211	-0.27747
μ [Debye]			6.01812

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42923634	Eh
Final Single Point Energy	-965.45262243
CPCM Dielectric	-0.02907359	Eh
Nuclear Repulsion	1816.05728422	Eh
Dispersion correction	-0.023386086	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License