Allethrin_CONF172_octanol

Title:	Allethrin_CONF172_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453312
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_CONF172_octanol
O	0.136016	0.322167	-0.276885
O	-0.818646	-0.472475	1.587828
O	4.348868	2.206293	-0.717753
C	-2.810126	-1.717538	-0.506557
C	-3.430046	-0.548225	0.179120
C	-2.055509	-0.396080	-0.457202
C	-2.354569	-2.893660	0.323072
C	-3.299509	-2.124664	-1.875543
C	-4.594195	0.191324	-0.363832
C	-0.882147	-0.203563	0.411042
C	-5.081653	1.327999	0.142648
C	1.370862	0.591321	0.390787
C	-6.295902	1.981594	-0.442497
C	-4.480045	2.039989	1.315099
C	2.011410	1.853756	-0.166527
C	2.376063	-0.504503	0.129292
C	3.544671	-0.006677	-0.306021
C	3.441612	1.452616	-0.436325
C	2.043807	-1.920304	0.417404
C	4.833916	-0.721234	-0.556548
C	5.681644	-0.700094	0.681519
C	6.804697	-0.007756	0.818970
H	-3.388165	-0.600381	1.263132
H	-2.013691	0.136935	-1.400272
H	-3.152611	-3.637594	0.368268
H	-1.484565	-3.378499	-0.125282
H	-2.102440	-2.628822	1.347314
H	-4.193820	-2.746270	-1.794898
H	-3.540562	-1.274140	-2.512803
H	-2.537459	-2.711953	-2.391507
H	-5.096653	-0.238988	-1.225029
H	1.198617	0.679557	1.466146
H	-6.067624	2.990241	-0.797320
H	-6.706198	1.415311	-1.278739
H	-7.083917	2.090756	0.307791
H	-3.525636	1.623827	1.632251
H	-4.317933	3.094318	1.080560
H	-5.156383	2.018164	2.173225
H	1.956522	2.705364	0.511778
H	1.543969	2.152667	-1.108325
H	1.174710	-2.247359	-0.158333
H	1.788300	-2.047047	1.471830
H	2.867164	-2.593179	0.186021
H	4.639871	-1.753667	-0.854360
H	5.364902	-0.245491	-1.383067
H	5.307243	-1.283471	1.517863
H	7.364026	-0.020613	1.745494
H	7.208055	0.595405	0.014081

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	1.336522
O1	C12	1.429362
O2	C10	1.208789
O3	C18	1.212577
C4	C6	1.522542
C4	C8	1.509758
C4	C7	1.509662
C4	C5	1.490552
C5	H23	1.086074
C5	C6	1.522303
C5	C9	1.482219
C6	C10	1.472307
C6	H24	1.084082
C7	H26	1.092244
C7	H25	1.091948
C7	H27	1.087557
C8	H29	1.089770
C8	H28	1.092103
C8	H30	1.091718
C9	H31	1.085952
C9	C11	1.336476
C11	C14	1.497833
C11	C13	1.497993
C12	C15	1.521395
C12	H32	1.092635
C12	C16	1.509847
C13	H33	1.093334
C13	H34	1.090101
C13	H35	1.093534
C14	H37	1.092199
C14	H36	1.088427
C14	H38	1.092836
C15	H39	1.090113
C15	C18	1.509696
C15	H40	1.093084
C16	C19	1.482530
C16	C17	1.342748
C17	C18	1.468719
C17	C20	1.495162
C19	H43	1.088217
C19	H42	1.092319
C19	H41	1.092597
C20	H44	1.091908
C20	H45	1.091518
C20	C21	1.500633
C21	H46	1.086267
C21	C22	1.326451
C22	H47	1.082340
C22	H48	1.083673

Solvation input


CPCM Dielectric	-0.02904758Eh
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	-965.42864248	Eh
Nuclear Repulsion	1781.63740719	Eh
Electronic Energy	-2747.06604968	Eh
One Electron Energy	-4849.44915056	Eh
Two Electron Energy	2102.38310088	Eh
Potential Energy	-1926.42520923	Eh
Kinetic Energy	960.99656675	Eh
Virial Ratio	2.00461196
Dispersion correction	-0.022576423	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.69931	17.01363	-1.68567
y	-7.16212	5.89504	-1.26708
z	-0.41709	0.06357	-0.35351
μ [Debye]			5.43491

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42864248	Eh
Final Single Point Energy	-965.45121891
CPCM Dielectric	-0.02904758	Eh
Nuclear Repulsion	1781.63740719	Eh
Dispersion correction	-0.022576423	Eh

Report data

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