Allethrin_RR_CONF37_octanol

Title:	Allethrin_RR_CONF37_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453534
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_RR_CONF37_octanol
O	-0.179645	-1.268908	1.148813
O	-0.051417	0.717188	0.131292
O	-4.462581	0.771892	1.466156
C	2.813411	0.697580	1.459474
C	2.917328	0.377927	-0.000356
C	1.941114	-0.394583	0.861616
C	3.906305	0.230428	2.389819
C	2.214684	2.019379	1.869433
C	4.076366	-0.342069	-0.571985
C	0.490943	-0.221644	0.662960
C	4.918766	0.121840	-1.499459
C	-1.603790	-1.302051	1.060496
C	6.045792	-0.728253	-2.004074
C	4.840536	1.488359	-2.106805
C	-2.351771	-0.304053	1.931994
C	-2.160125	-1.102346	-0.322207
C	-3.275390	-0.339090	-0.308793
C	-3.509910	0.136791	1.065272
C	-1.539884	-1.766217	-1.497176
C	-4.103648	-0.054954	-1.469701
C	-5.168461	0.751539	-1.527075
C	-5.963275	0.980904	-2.764788
H	2.451134	1.114321	-0.646967
H	2.236917	-1.403493	1.128277
H	4.279641	-0.762162	2.141254
H	4.752998	0.919363	2.355891
H	3.547675	0.198779	3.420372
H	1.695934	1.935598	2.826460
H	3.009672	2.757338	1.991858
H	1.512808	2.419249	1.141326
H	4.247259	-1.346028	-0.193991
H	-1.838613	-2.322730	1.374070
H	7.013153	-0.261771	-1.800024
H	6.049180	-1.719502	-1.551259
H	5.987628	-0.854384	-3.088215
H	4.734538	1.426795	-3.192323
H	4.018853	2.090201	-1.725113
H	5.765291	2.040418	-1.921361
H	-1.745040	0.569611	2.179752
H	-2.704928	-0.730698	2.870689
H	-0.844823	-2.550598	-1.201050
H	-0.981149	-1.041832	-2.094517
H	-2.287948	-2.210401	-2.154127
H	-3.805969	-0.559849	-2.384952
H	-5.501493	1.283474	-0.644845
H	-5.965025	2.039322	-3.036548
H	-5.581554	0.413092	-3.613368
H	-7.009440	0.704329	-2.613435

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	1.335104
O1	C12	1.427266
O2	C10	1.207572
O3	C18	1.213113
C4	C7	1.509367
C4	C5	1.498026
C4	C8	1.507877
C4	C6	1.520249
C5	H23	1.085228
C5	C9	1.479366
C5	C6	1.514187
C6	H24	1.084669
C6	C10	1.473896
C7	H26	1.092095
C7	H27	1.091630
C7	H25	1.089220
C8	H30	1.087504
C8	H28	1.091797
C8	H29	1.091594
C9	H31	1.086286
C9	C11	1.336060
C11	C13	1.499160
C11	C14	1.497452
C12	H32	1.093278
C12	C15	1.521507
C12	C16	1.503748
C13	H33	1.093174
C13	H34	1.089783
C13	H35	1.093002
C14	H36	1.092417
C14	H38	1.092854
C14	H37	1.087688
C15	H40	1.089906
C15	C18	1.512229
C15	H39	1.092152
C16	C17	1.351501
C16	C19	1.485253
C17	C20	1.454116
C17	C18	1.472928
C19	H42	1.092582
C19	H41	1.089061
C19	H43	1.090176
C20	C21	1.336993
C20	H44	1.086838
C21	C22	1.488715
C21	H45	1.082680
C22	H47	1.090050
C22	H46	1.092751
C22	H48	1.092640

Solvation input


CPCM Dielectric	-0.02885629Eh
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	-965.43363951	Eh
Nuclear Repulsion	1790.14984399	Eh
Electronic Energy	-2755.58348350	Eh
One Electron Energy	-4867.19426621	Eh
Two Electron Energy	2111.61078271	Eh
Potential Energy	-1926.44794585	Eh
Kinetic Energy	961.01430634	Eh
Virial Ratio	2.00459861
Dispersion correction	-0.021816085	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.37785	-19.29151	2.08634
y	3.03054	-4.57274	-1.54220
z	-9.75749	9.18466	-0.57284
μ [Debye]			6.75342

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.43363951	Eh
Final Single Point Energy	-965.45545559
CPCM Dielectric	-0.02885629	Eh
Nuclear Repulsion	1790.14984399	Eh
Dispersion correction	-0.021816085	Eh

Report data

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