Allethrin_RR_CONF59_octanol

Title:	Allethrin_RR_CONF59_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453545
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_CONF59_octanol
O	-0.117908	-0.331333	0.001457
O	0.939196	0.492300	-1.797603
O	-4.000034	-2.864932	0.049911
C	2.696278	1.861942	0.444890
C	3.419056	0.718141	-0.176013
C	2.007003	0.507040	0.342182
C	3.054149	2.285107	1.848984
C	2.259886	3.013551	-0.427133
C	4.564558	0.033847	0.476359
C	0.919075	0.245110	-0.614610
C	4.928207	-1.229156	0.237941
C	-1.262727	-0.737979	-0.754133
C	6.121768	-1.838939	0.906095
C	4.192974	-2.133662	-0.702049
C	-1.723600	-2.122261	-0.328592
C	-2.428553	0.173224	-0.469004
C	-3.528988	-0.522807	-0.115069
C	-3.207532	-1.961672	-0.107468
C	-2.285402	1.637077	-0.655007
C	-4.882653	-0.066501	0.166554
C	-5.225615	1.110461	0.696384
C	-6.629934	1.538455	0.945670
H	3.471217	0.762381	-1.261156
H	1.914405	-0.023865	1.282853
H	3.318568	1.443355	2.489246
H	3.899983	2.976025	1.840203
H	2.214190	2.801724	2.317477
H	2.076976	2.726388	-1.460355
H	1.350474	3.478355	-0.040125
H	3.038686	3.778904	-0.437221
H	5.158680	0.619628	1.172138
H	-1.031716	-0.707474	-1.821579
H	6.854172	-2.177959	0.168490
H	6.620454	-1.140372	1.578116
H	5.838679	-2.721464	1.486063
H	3.882110	-3.049230	-0.191819
H	3.305297	-1.677393	-1.137449
H	4.842334	-2.447708	-1.523852
H	-1.259118	-2.421325	0.614821
H	-1.508371	-2.899956	-1.061558
H	-1.927457	2.115253	0.260526
H	-3.235691	2.105161	-0.912413
H	-1.563486	1.867727	-1.438888
H	-5.671537	-0.775850	-0.069791
H	-4.454903	1.815219	0.992042
H	-6.784396	1.786418	1.998396
H	-6.866484	2.443394	0.380336
H	-7.348906	0.768111	0.666814

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	1.336847
O1	C12	1.430695
O2	C10	1.208710
O3	C18	1.211902
C4	C6	1.523617
C4	C7	1.509510
C4	C8	1.508995
C4	C5	1.488694
C5	C6	1.518876
C5	H23	1.087296
C5	C9	1.485268
C6	H24	1.084111
C6	C10	1.472293
C7	H25	1.090137
C7	H27	1.091746
C7	H26	1.092190
C8	H29	1.092176
C8	H30	1.091969
C8	H28	1.087872
C9	C11	1.335762
C9	H31	1.086383
C11	C13	1.497616
C11	C14	1.497424
C12	H32	1.092583
C12	C15	1.519778
C12	C16	1.506897
C13	H35	1.093322
C13	H34	1.090090
C13	H33	1.093349
C14	H38	1.093459
C14	H37	1.088910
C14	H36	1.093268
C15	C18	1.508887
C15	H40	1.090125
C15	H39	1.093257
C16	C17	1.349328
C16	C19	1.482550
C17	C18	1.474356
C17	C20	1.456000
C19	H41	1.093150
C19	H42	1.090142
C19	H43	1.090336
C20	H44	1.086910
C20	C21	1.335508
C21	C22	1.489105
C21	H45	1.085401
C22	H47	1.092919
C22	H46	1.092509
C22	H48	1.090005

Solvation input


CPCM Dielectric	-0.02706745Eh
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	-965.43513609	Eh
Nuclear Repulsion	1778.88244028	Eh
Electronic Energy	-2744.31757637	Eh
One Electron Energy	-4843.97072471	Eh
Two Electron Energy	2099.65314833	Eh
Potential Energy	-1926.42772291	Eh
Kinetic Energy	960.99258682	Eh
Virial Ratio	2.00462288
Dispersion correction	-0.021963043	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.98505	-13.83354	1.15151
y	10.82427	-9.23333	1.59094
z	5.61350	-4.91052	0.70297
μ [Debye]			5.30209

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.43513609	Eh
Final Single Point Energy	-965.45709913
CPCM Dielectric	-0.02706745	Eh
Nuclear Repulsion	1778.88244028	Eh
Dispersion correction	-0.021963043	Eh

Report data

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