Allethrin_RS_CONF74_octanol

Title:	Allethrin_RS_CONF74_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453766
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_CONF74_octanol
O	-0.276126	0.259139	0.370799
O	0.850624	-1.551348	-0.308213
O	-4.716769	0.699774	1.516370
C	3.085535	0.493737	-1.041115
C	3.394116	0.113625	0.372163
C	1.975266	0.551151	-0.008223
C	3.084682	-0.532335	-2.146206
C	3.578651	1.844032	-1.506107
C	3.714318	-1.260191	0.800674
C	0.835379	-0.380855	-0.010150
C	4.556109	-1.599149	1.784676
C	-1.520814	-0.444070	0.410469
C	5.327159	-0.640038	2.639751
C	4.781793	-3.041928	2.127461
C	-2.373968	0.067001	1.562107
C	-2.326815	-0.155440	-0.833664
C	-3.561078	0.278592	-0.532604
C	-3.703103	0.395111	0.924887
C	-1.743483	-0.389605	-2.177121
C	-4.677601	0.661995	-1.449006
C	-4.710692	2.150928	-1.638300
C	-5.668938	2.950452	-1.187840
H	3.898815	0.889765	0.936319
H	1.711752	1.548825	0.322674
H	2.402235	-0.232829	-2.944375
H	4.084881	-0.594249	-2.579593
H	2.804970	-1.533867	-1.833580
H	2.954772	2.231202	-2.314509
H	3.573905	2.580324	-0.701134
H	4.601376	1.770863	-1.881894
H	3.227318	-2.070079	0.271748
H	-1.339462	-1.517944	0.495425
H	6.384097	-0.916452	2.665276
H	4.975526	-0.678840	3.674540
H	5.268953	0.395914	2.312247
H	4.178267	-3.712357	1.515552
H	4.540072	-3.236351	3.176236
H	5.831368	-3.319976	1.998089
H	-1.953806	0.977850	1.995928
H	-2.489049	-0.655866	2.370223
H	-0.895867	0.277181	-2.354167
H	-1.365040	-1.410003	-2.263913
H	-2.464227	-0.221949	-2.975186
H	-5.627431	0.317317	-1.033510
H	-4.555120	0.170061	-2.416644
H	-3.863621	2.576778	-2.168893
H	-5.628730	4.021274	-1.343268
H	-6.525042	2.569136	-0.643028

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	1.337968
O1	C12	1.430149
O2	C10	1.207944
O3	C18	1.212514
C4	C6	1.517518
C4	C5	1.495681
C4	C7	1.507996
C4	C8	1.510853
C5	C6	1.532729
C5	H23	1.084152
C5	C9	1.474287
C6	H24	1.083645
C6	C10	1.472407
C7	H26	1.091813
C7	H25	1.092022
C7	H27	1.085836
C8	H30	1.092033
C8	H28	1.092080
C8	H29	1.090931
C9	C11	1.338568
C9	H31	1.082982
C11	C14	1.500015
C11	C13	1.498521
C12	H32	1.092388
C12	C15	1.521623
C12	C16	1.510236
C13	H34	1.093590
C13	H33	1.092783
C13	H35	1.088046
C14	H38	1.093460
C14	H37	1.093690
C14	H36	1.090024
C15	H40	1.090336
C15	C18	1.510068
C15	H39	1.092878
C16	C19	1.483235
C16	C17	1.342545
C17	C18	1.469023
C17	C20	1.494461
C19	H41	1.092887
C19	H42	1.091771
C19	H43	1.088342
C20	H44	1.092528
C20	C21	1.501282
C20	H45	1.092394
C21	H46	1.086465
C21	C22	1.326796
C22	H47	1.082790
C22	H48	1.084037

Solvation input


CPCM Dielectric	-0.02940731Eh
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	-965.42692705	Eh
Nuclear Repulsion	1786.14771577	Eh
Electronic Energy	-2751.57464282	Eh
One Electron Energy	-4858.68987945	Eh
Two Electron Energy	2107.11523663	Eh
Potential Energy	-1926.41776167	Eh
Kinetic Energy	960.99083462	Eh
Virial Ratio	2.00461617
Dispersion correction	-0.022184496	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.69738	-19.76413	1.93325
y	-0.08119	0.37844	0.29725
z	-5.06595	4.09813	-0.96783
μ [Debye]			5.54701

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42692705	Eh
Final Single Point Energy	-965.44911155
CPCM Dielectric	-0.02940731	Eh
Nuclear Repulsion	1786.14771577	Eh
Dispersion correction	-0.022184496	Eh

Report data

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