Allethrin_CONF137_octanol

Title:	Allethrin_CONF137_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453306
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_CONF137_octanol
O	0.148676	0.238465	0.117667
O	-0.933075	-0.039660	2.060780
O	4.183422	2.286057	-0.742452
C	-2.794116	-1.861238	0.297564
C	-3.431818	-0.531166	0.499805
C	-2.002722	-0.594059	-0.006320
C	-2.454698	-2.708854	1.498629
C	-3.175962	-2.679103	-0.913541
C	-4.509811	-0.025016	-0.389916
C	-0.906511	-0.120123	0.855088
C	-4.634376	1.238514	-0.803801
C	1.314767	0.773076	0.751194
C	-5.763541	1.660333	-1.693132
C	-3.672413	2.325765	-0.436317
C	1.879993	1.924236	-0.068703
C	2.411377	-0.263066	0.782528
C	3.550459	0.205478	0.248372
C	3.335120	1.568474	-0.256672
C	2.161624	-1.593752	1.385418
C	4.869628	-0.477160	0.084520
C	4.996914	-1.028397	-1.305876
C	5.821469	-0.558985	-2.233291
H	-3.509971	-0.227262	1.541917
H	-1.864009	-0.389752	-1.061917
H	-2.286244	-2.127906	2.402848
H	-3.278245	-3.396304	1.704281
H	-1.562978	-3.313061	1.315192
H	-2.375249	-3.374389	-1.174521
H	-4.072163	-3.271019	-0.711611
H	-3.375499	-2.063710	-1.791542
H	-5.260471	-0.746335	-0.701802
H	1.073764	1.087660	1.769085
H	-6.415886	0.827790	-1.956852
H	-6.375014	2.429458	-1.213845
H	-5.388150	2.100883	-2.620763
H	-4.206370	3.197119	-0.048934
H	-2.944042	2.024560	0.314144
H	-3.122489	2.670306	-1.316828
H	1.769653	2.895499	0.414885
H	1.398850	1.991085	-1.047946
H	1.739318	-1.492219	2.387326
H	3.066758	-2.194608	1.454735
H	1.434998	-2.156449	0.794427
H	5.677043	0.232214	0.280458
H	4.969819	-1.284611	0.813980
H	4.333956	-1.853620	-1.548864
H	5.854772	-0.988086	-3.226285
H	6.491886	0.269740	-2.036858

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	1.336336
O1	C12	1.430711
O2	C10	1.208666
O3	C18	1.212652
C4	C7	1.508713
C4	C5	1.488844
C4	C8	1.510458
C4	C6	1.524596
C5	C6	1.517377
C5	H23	1.088330
C5	C9	1.486560
C6	H24	1.084098
C6	C10	1.472521
C7	H25	1.087883
C7	H27	1.092648
C7	H26	1.092296
C8	H28	1.092096
C8	H30	1.090600
C8	H29	1.092848
C9	C11	1.335412
C9	H31	1.086768
C11	C14	1.497509
C11	C13	1.497950
C12	H32	1.092313
C12	C15	1.522130
C12	C16	1.509015
C13	H35	1.093390
C13	H34	1.093238
C13	H33	1.090060
C14	H37	1.088320
C14	H36	1.092901
C14	H38	1.093812
C15	C18	1.509733
C15	H40	1.093108
C15	H39	1.090589
C16	C19	1.482086
C16	C17	1.342521
C17	C18	1.469421
C17	C20	1.494339
C19	H42	1.088623
C19	H41	1.092003
C19	H43	1.092650
C20	C21	1.501088
C20	H45	1.092761
C20	H44	1.092484
C21	C22	1.326777
C21	H46	1.086071
C22	H47	1.082254
C22	H48	1.083896

Solvation input


CPCM Dielectric	-0.02867741Eh
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	-965.42834269	Eh
Nuclear Repulsion	1797.62164893	Eh
Electronic Energy	-2763.04999161	Eh
One Electron Energy	-4881.40222212	Eh
Two Electron Energy	2118.35223051	Eh
Potential Energy	-1926.41546481	Eh
Kinetic Energy	960.98712213	Eh
Virial Ratio	2.00462152
Dispersion correction	-0.023055182	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.04250	15.62112	-1.42138
y	-8.35310	7.02591	-1.32719
z	-4.69187	4.65605	-0.03582
μ [Debye]			4.94380

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42834269	Eh
Final Single Point Energy	-965.45139787
CPCM Dielectric	-0.02867741	Eh
Nuclear Repulsion	1797.62164893	Eh
Dispersion correction	-0.023055182	Eh

Report data

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