Allethrin_RS_CONF179_octanol

Title:	Allethrin_RS_CONF179_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453717
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_CONF179_octanol
O	-0.061935	0.853731	0.473536
O	1.254502	1.214156	-1.290135
O	-3.528008	-1.526292	-1.335688
C	3.613664	1.234077	0.740879
C	3.398422	-0.198597	0.400227
C	2.210601	0.666307	0.843213
C	3.981487	2.237728	-0.323805
C	4.264916	1.529028	2.072466
C	3.517519	-0.721818	-0.983578
C	1.135004	0.952678	-0.117170
C	2.908118	-1.820462	-1.435837
C	-1.216280	1.021974	-0.353173
C	1.975581	-2.645673	-0.604088
C	3.115133	-2.307685	-2.836765
C	-1.508492	-0.183875	-1.239381
C	-2.406157	1.137180	0.563278
C	-3.359965	0.243661	0.259461
C	-2.897529	-0.619721	-0.835218
C	-2.426039	2.169942	1.626231
C	-4.689104	0.032304	0.908525
C	-4.596772	-1.027616	1.967281
C	-5.188204	-2.213613	1.904211
H	3.687042	-0.904280	1.174863
H	1.857878	0.480467	1.851010
H	3.641771	3.236199	-0.041849
H	5.068256	2.279515	-0.423668
H	3.571770	2.015737	-1.304741
H	3.984736	2.519178	2.437447
H	3.983605	0.801821	2.835569
H	5.352752	1.505241	1.979481
H	4.173992	-0.181624	-1.659363
H	-1.114145	1.940932	-0.938026
H	2.412942	-3.624397	-0.387305
H	1.045384	-2.841622	-1.143338
H	1.718522	-2.180800	0.346141
H	3.822574	-1.688535	-3.388498
H	2.171693	-2.314330	-3.389478
H	3.486133	-3.336118	-2.847914
H	-0.804241	-1.002534	-1.070229
H	-1.477748	0.053112	-2.303490
H	-2.111573	3.138194	1.231094
H	-3.410850	2.283582	2.075870
H	-1.725486	1.914975	2.424879
H	-5.424881	-0.256615	0.154534
H	-5.038824	0.966575	1.354866
H	-3.980013	-0.781473	2.827250
H	-5.079125	-2.940233	2.699534
H	-5.806526	-2.501971	1.061968

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	1.338427
O1	C12	1.429778
O2	C10	1.207683
O3	C18	1.212372
C4	C6	1.517043
C4	C7	1.508695
C4	C8	1.511373
C4	C5	1.488263
C5	C9	1.484204
C5	H23	1.086900
C5	C6	1.534671
C6	H24	1.083792
C6	C10	1.470120
C7	H25	1.091719
C7	H26	1.092147
C7	H27	1.085994
C8	H28	1.091837
C8	H30	1.092062
C8	H29	1.091005
C9	H31	1.086026
C9	C11	1.335263
C11	C14	1.497612
C11	C13	1.497466
C12	C16	1.506307
C12	H32	1.094061
C12	C15	1.524737
C13	H33	1.093700
C13	H35	1.088633
C13	H34	1.092910
C14	H36	1.090059
C14	H38	1.093362
C14	H37	1.093442
C15	H40	1.090613
C15	H39	1.093062
C15	C18	1.510872
C16	C19	1.482181
C16	C17	1.341801
C17	C20	1.494177
C17	C18	1.468876
C19	H41	1.092032
C19	H43	1.092530
C19	H42	1.088550
C20	C21	1.500973
C20	H44	1.092403
C20	H45	1.092880
C21	H46	1.086520
C21	C22	1.326785
C22	H47	1.082780
C22	H48	1.083903

Solvation input


CPCM Dielectric	-0.03102904Eh
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	-965.42665376	Eh
Nuclear Repulsion	1832.88984379	Eh
Electronic Energy	-2798.31649755	Eh
One Electron Energy	-4952.49981795	Eh
Two Electron Energy	2154.18332040	Eh
Potential Energy	-1926.42863292	Eh
Kinetic Energy	961.00197915	Eh
Virial Ratio	2.00460423
Dispersion correction	-0.023703537	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.20575	-12.32108	0.88467
y	-1.40882	2.68834	1.27952
z	5.02967	-3.20655	1.82311
μ [Debye]			6.09160

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42665376	Eh
Final Single Point Energy	-965.4503573
CPCM Dielectric	-0.03102904	Eh
Nuclear Repulsion	1832.88984379	Eh
Dispersion correction	-0.023703537	Eh

Report data

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