Allethrin_RS_CONF24_octanol

Title:	Allethrin_RS_CONF24_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453745
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_CONF24_octanol
O	-0.082602	1.640000	1.253726
O	0.100181	0.658537	-0.741421
O	-4.085263	1.728762	-1.262422
C	3.149779	1.174967	-0.500717
C	2.958948	-0.069238	0.309426
C	2.062766	1.156367	0.552394
C	2.835657	1.200697	-1.976611
C	4.344498	2.031509	-0.149616
C	2.430292	-1.325909	-0.250670
C	0.622453	1.111570	0.248903
C	2.817710	-2.564940	0.076007
C	-1.510305	1.596391	1.212140
C	3.877519	-2.913439	1.075813
C	2.182405	-3.752653	-0.584353
C	-2.193724	2.391037	0.102650
C	-2.081179	0.204353	1.107610
C	-3.110105	0.152591	0.247258
C	-3.251733	1.448056	-0.426269
C	-1.550011	-0.898622	1.942933
C	-4.003802	-1.007594	-0.037758
C	-3.447125	-2.041244	-0.972856
C	-2.244882	-2.040682	-1.534397
H	3.678204	-0.195066	1.110731
H	2.292163	1.698866	1.462205
H	2.550409	2.206827	-2.290926
H	3.731974	0.926519	-2.537033
H	2.043507	0.523945	-2.281749
H	4.563687	2.011829	0.918865
H	5.234479	1.681822	-0.676941
H	4.177599	3.072171	-0.435572
H	1.657390	-1.241208	-1.005053
H	-1.786953	2.001092	2.188532
H	4.330163	-2.053210	1.564838
H	4.681480	-3.478470	0.595794
H	3.471921	-3.563348	1.855951
H	1.405470	-3.465147	-1.293583
H	1.729933	-4.417762	0.156568
H	2.923894	-4.350517	-1.121745
H	-1.518103	2.684094	-0.701581
H	-2.659637	3.305106	0.473981
H	-0.599833	-1.265470	1.542278
H	-1.353526	-0.563497	2.963713
H	-2.233250	-1.746399	1.980727
H	-4.951215	-0.644768	-0.448318
H	-4.274783	-1.506254	0.898752
H	-4.123810	-2.864398	-1.183628
H	-1.941884	-2.846521	-2.191185
H	-1.521796	-1.252548	-1.369490

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	1.336417
O1	C12	1.428974
O2	C10	1.207787
O3	C18	1.213557
C4	C5	1.496928
C4	C6	1.513600
C4	C8	1.511387
C4	C7	1.509171
C5	C6	1.537623
C5	H23	1.084090
C5	C9	1.473909
C6	H24	1.083828
C6	C10	1.472622
C7	H26	1.092076
C7	H25	1.091997
C7	H27	1.085635
C8	H30	1.092064
C8	H28	1.090909
C8	H29	1.091979
C9	C11	1.338659
C9	H31	1.083349
C11	C14	1.500117
C11	C13	1.498085
C12	H32	1.092547
C12	C16	1.508176
C12	C15	1.526267
C13	H33	1.088130
C13	H34	1.093632
C13	H35	1.093392
C14	H36	1.090548
C14	H37	1.093647
C14	H38	1.093635
C15	H39	1.090474
C15	C18	1.512730
C15	H40	1.091093
C16	C17	1.342227
C16	C19	1.482045
C17	C18	1.466945
C17	C20	1.491964
C19	H42	1.092203
C19	H41	1.094505
C19	H43	1.089481
C20	H45	1.095054
C20	C21	1.500910
C20	H44	1.094438
C21	C22	1.326920
C21	H46	1.086237
C22	H48	1.082221
C22	H47	1.082846

Solvation input


CPCM Dielectric	-0.02949699Eh
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	-965.42386559	Eh
Nuclear Repulsion	1877.82442991	Eh
Electronic Energy	-2843.24829550	Eh
One Electron Energy	-5042.61834670	Eh
Two Electron Energy	2199.37005120	Eh
Potential Energy	-1926.40448428	Eh
Kinetic Energy	960.98061869	Eh
Virial Ratio	2.00462366
Dispersion correction	-0.025124347	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.84992	-17.95473	1.89519
y	-14.26641	13.69422	-0.57219
z	0.68069	1.74072	2.42141
μ [Debye]			7.94992

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42386559	Eh
Final Single Point Energy	-965.44898994
CPCM Dielectric	-0.02949699	Eh
Nuclear Repulsion	1877.82442991	Eh
Dispersion correction	-0.025124347	Eh

Report data

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