Allethrin_CONF236_octanol

Title:	Allethrin_CONF236_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453336
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_CONF236_octanol
O	0.051175	-0.067525	0.898053
O	-0.177843	-2.114013	1.772244
O	4.004994	2.371050	0.613042
C	-2.973102	0.145137	1.606518
C	-2.735866	0.043944	0.128042
C	-2.117140	-0.982514	1.056024
C	-2.345892	1.292830	2.359244
C	-4.310813	-0.264132	2.173659
C	-3.780058	-0.399257	-0.818396
C	-0.666224	-1.120767	1.286111
C	-4.153791	0.228999	-1.937769
C	1.472352	-0.092314	1.048913
C	-5.213115	-0.349717	-2.826830
C	-3.577710	1.525578	-2.420393
C	1.999435	1.279710	1.440050
C	2.143780	-0.405221	-0.265617
C	3.117190	0.477135	-0.542928
C	3.170477	1.496872	0.511224
C	1.759021	-1.601744	-1.050818
C	4.084518	0.449715	-1.684647
C	5.217544	-0.494957	-1.414257
C	5.527348	-1.536628	-2.176096
H	-2.042157	0.782106	-0.258157
H	-2.605493	-1.951172	1.074894
H	-3.061812	2.113947	2.434208
H	-2.080581	0.998917	3.377215
H	-1.453528	1.689573	1.880172
H	-4.726205	-1.148121	1.691176
H	-4.222597	-0.485204	3.239318
H	-5.036199	0.544986	2.063839
H	-4.276696	-1.334885	-0.576612
H	1.752142	-0.845241	1.789351
H	-4.835813	-0.497276	-3.842592
H	-5.580683	-1.309559	-2.463416
H	-6.067867	0.326849	-2.912337
H	-4.375853	2.229327	-2.668421
H	-2.924564	2.013983	-1.700021
H	-3.005154	1.376399	-3.339921
H	2.294340	1.354131	2.486721
H	1.254422	2.057077	1.250052
H	1.910379	-2.510041	-0.462817
H	2.334015	-1.693843	-1.969713
H	0.700288	-1.573141	-1.318533
H	3.576788	0.168649	-2.609466
H	4.480905	1.457767	-1.836878
H	5.805412	-0.292584	-0.523245
H	6.356713	-2.187910	-1.930538
H	4.969143	-1.776393	-3.074270

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	1.332130
O1	C12	1.429377
O2	C10	1.208875
O3	C18	1.212837
C4	C6	1.518984
C4	C8	1.509510
C4	C5	1.500804
C4	C7	1.509035
C5	C6	1.515780
C5	C9	1.477332
C5	H23	1.084096
C6	C10	1.475538
C6	H24	1.084962
C7	H27	1.087763
C7	H26	1.092264
C7	H25	1.091968
C8	H29	1.091918
C8	H28	1.089393
C8	H30	1.092207
C9	C11	1.336929
C9	H31	1.086512
C11	C14	1.498637
C11	C13	1.499169
C12	C15	1.520939
C12	H32	1.092442
C12	C16	1.508879
C13	H33	1.093573
C13	H34	1.090171
C13	H35	1.093460
C14	H37	1.088152
C14	H38	1.093438
C14	H36	1.092617
C15	H39	1.089967
C15	H40	1.093363
C15	C18	1.510370
C16	C19	1.481974
C16	C17	1.342751
C17	C18	1.467631
C17	C20	1.496662
C19	H43	1.092431
C19	H41	1.092547
C19	H42	1.087873
C20	H44	1.091823
C20	H45	1.093831
C20	C21	1.499755
C21	H46	1.086483
C21	C22	1.327198
C22	H47	1.082734
C22	H48	1.084342

Solvation input


CPCM Dielectric	-0.02950073Eh
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	-965.42736698	Eh
Nuclear Repulsion	1802.06337894	Eh
Electronic Energy	-2767.49074592	Eh
One Electron Energy	-4889.81322895	Eh
Two Electron Energy	2122.32248303	Eh
Potential Energy	-1926.42014576	Eh
Kinetic Energy	960.99277878	Eh
Virial Ratio	2.00461459
Dispersion correction	-0.022815530	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.54594	17.71908	-1.82686
y	-0.36513	0.10876	-0.25638
z	-9.51067	8.65177	-0.85890
μ [Debye]			5.17232

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42736698	Eh
Final Single Point Energy	-965.45018251
CPCM Dielectric	-0.02950073	Eh
Nuclear Repulsion	1802.06337894	Eh
Dispersion correction	-0.022815530	Eh

Report data

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