Allethrin_RS_CONF1_octanol

Title:	Allethrin_RS_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453689
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_CONF1_octanol
O	0.030756	1.599152	1.269170
O	0.206991	0.695426	-0.764660
O	-3.987862	1.556154	-1.202729
C	3.229177	1.309181	-0.588865
C	3.053191	0.005518	0.111483
C	2.175471	1.210580	0.496171
C	2.858985	1.479364	-2.041639
C	4.440209	2.128463	-0.204117
C	2.482175	-1.196080	-0.540406
C	0.732714	1.137549	0.228594
C	2.147629	-2.319119	0.102828
C	-1.393784	1.488704	1.256491
C	2.277704	-2.490269	1.586515
C	1.615847	-3.510312	-0.633523
C	-2.136796	2.281416	0.184872
C	-1.896747	0.073546	1.117193
C	-2.923682	-0.008921	0.257267
C	-3.138417	1.296835	-0.375886
C	-1.301645	-1.024940	1.913259
C	-3.751244	-1.208130	-0.062634
C	-3.127156	-2.202873	-0.997961
C	-1.904763	-2.160131	-1.513645
H	3.794444	-0.205846	0.876259
H	2.430444	1.681163	1.438410
H	2.600795	2.519824	-2.247471
H	3.719132	1.228668	-2.665877
H	2.026708	0.864897	-2.369653
H	4.703626	2.003502	0.847064
H	5.306455	1.832899	-0.799230
H	4.264998	3.191851	-0.379056
H	2.357295	-1.169318	-1.617747
H	-1.668451	1.849311	2.250682
H	3.164412	-3.081088	1.832947
H	1.424168	-3.036368	1.992868
H	2.352758	-1.545775	2.122639
H	0.604661	-3.755996	-0.296685
H	2.226384	-4.397698	-0.443844
H	1.581891	-3.349667	-1.711176
H	-1.489877	2.651928	-0.610733
H	-2.656453	3.147743	0.597922
H	-1.090753	-0.707962	2.935916
H	-1.946443	-1.901569	1.945689
H	-0.349268	-1.337597	1.478044
H	-4.706494	-0.887361	-0.489136
H	-4.017494	-1.732372	0.861859
H	-3.772032	-3.038917	-1.252949
H	-1.561404	-2.940670	-2.180711
H	-1.208374	-1.356927	-1.310211

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	1.337393
O1	C12	1.428871
O2	C10	1.207647
O3	C18	1.213455
C4	C5	1.490301
C4	C6	1.515692
C4	C8	1.511904
C4	C7	1.508826
C5	C6	1.539660
C5	H23	1.085824
C5	C9	1.481505
C6	C10	1.469176
C6	H24	1.083639
C7	H26	1.091959
C7	H25	1.091598
C7	H27	1.085287
C8	H30	1.091832
C8	H28	1.090864
C8	H29	1.091742
C9	C11	1.336745
C9	H31	1.084885
C11	C13	1.499179
C11	C14	1.497981
C12	H32	1.092655
C12	C16	1.508326
C12	C15	1.526049
C13	H35	1.088637
C13	H34	1.091728
C13	H33	1.093639
C14	H37	1.093704
C14	H38	1.090090
C14	H36	1.093763
C15	H39	1.090308
C15	C18	1.512314
C15	H40	1.091410
C16	C17	1.341965
C16	C19	1.481398
C17	C18	1.466967
C17	C20	1.491743
C19	H41	1.091228
C19	H42	1.088712
C19	H43	1.092789
C20	H45	1.095630
C20	C21	1.501278
C20	H44	1.094212
C21	C22	1.327404
C21	H46	1.086211
C22	H48	1.082349
C22	H47	1.082642

Solvation input


CPCM Dielectric	-0.03021908Eh
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	-965.42290899	Eh
Nuclear Repulsion	1919.39172785	Eh
Electronic Energy	-2884.81463684	Eh
One Electron Energy	-5125.82560494	Eh
Two Electron Energy	2241.01096809	Eh
Potential Energy	-1926.42260189	Eh
Kinetic Energy	960.99969290	Eh
Virial Ratio	2.00460272
Dispersion correction	-0.027678911	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.95421	-15.13658	1.81764
y	-12.86386	12.27957	-0.58429
z	1.29543	1.15136	2.44679
μ [Debye]			7.88857

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42290899	Eh
Final Single Point Energy	-965.4505879
CPCM Dielectric	-0.03021908	Eh
Nuclear Repulsion	1919.39172785	Eh
Dispersion correction	-0.027678911	Eh

Report data

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