Allethrin_RS_CONF166_octanol

Title:	Allethrin_RS_CONF166_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453711
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_CONF166_octanol
O	-0.065966	0.785555	0.290534
O	1.292218	0.703211	-1.478418
O	-3.785746	-1.560175	-1.112814
C	3.545368	1.317732	0.617815
C	3.465194	-0.166098	0.533526
C	2.188664	0.645973	0.751957
C	3.888731	2.135139	-0.602159
C	4.081200	1.914024	1.898132
C	3.754158	-0.909019	-0.719112
C	1.142435	0.715377	-0.279968
C	3.187271	-2.062295	-1.080716
C	-1.206586	0.852977	-0.566246
C	2.104610	-2.732043	-0.293266
C	3.590837	-2.771092	-2.337684
C	-1.605851	-0.490949	-1.164647
C	-2.376458	1.270080	0.286378
C	-3.416998	0.434138	0.148731
C	-3.050049	-0.665921	-0.753641
C	-2.286828	2.496495	1.114920
C	-4.761873	0.487233	0.798314
C	-4.799210	-0.416610	1.996901
C	-5.510019	-1.533838	2.080233
H	3.758070	-0.691313	1.439724
H	1.795671	0.613797	1.761422
H	3.447007	3.131238	-0.533379
H	4.971655	2.263149	-0.662047
H	3.560387	1.691571	-1.538213
H	3.688385	2.920031	2.059192
H	3.819829	1.311926	2.769515
H	5.170328	1.985508	1.860796
H	4.524366	-0.491354	-1.361807
H	-1.036270	1.605273	-1.342413
H	2.414578	-3.733589	0.017643
H	1.210885	-2.867921	-0.908742
H	1.814681	-2.182644	0.600912
H	4.377272	-2.241787	-2.875903
H	2.738363	-2.884836	-3.012745
H	3.950939	-3.780837	-2.123247
H	-1.011842	-1.310152	-0.750079
H	-1.501358	-0.530523	-2.249148
H	-1.881956	3.327528	0.533638
H	-3.252180	2.795783	1.518927
H	-1.608464	2.344348	1.957670
H	-5.529139	0.187329	0.080801
H	-4.991310	1.511276	1.102029
H	-4.171207	-0.117861	2.831566
H	-5.486092	-2.152006	2.968885
H	-6.142490	-1.872748	1.267675

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	1.338144
O1	C12	1.428157
O2	C10	1.207835
O3	C18	1.212413
C4	C5	1.488383
C4	C6	1.519836
C4	C7	1.508108
C4	C8	1.510593
C5	C6	1.528627
C5	H23	1.087576
C5	C9	1.484767
C6	H24	1.083743
C6	C10	1.471150
C7	H27	1.086628
C7	H26	1.092107
C7	H25	1.091817
C8	H29	1.090938
C8	H30	1.092110
C8	H28	1.091922
C9	C11	1.334977
C9	H31	1.086610
C11	C13	1.496928
C11	C14	1.498408
C12	H32	1.094254
C12	C16	1.506500
C12	C15	1.524347
C13	H33	1.093544
C13	H35	1.088785
C13	H34	1.093626
C14	H38	1.093271
C14	H37	1.093324
C14	H36	1.090103
C15	H40	1.090242
C15	C18	1.511704
C15	H39	1.093530
C16	C17	1.341816
C16	C19	1.482771
C17	C20	1.494478
C17	C18	1.469373
C19	H41	1.091983
C19	H42	1.088439
C19	H43	1.092499
C20	H45	1.092496
C20	H44	1.092458
C20	C21	1.501645
C21	H46	1.086418
C21	C22	1.326798
C22	H47	1.082777
C22	H48	1.084034

Solvation input


CPCM Dielectric	-0.03130163Eh
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	-965.42672888	Eh
Nuclear Repulsion	1825.05834800	Eh
Electronic Energy	-2790.48507688	Eh
One Electron Energy	-4936.81111307	Eh
Two Electron Energy	2146.32603620	Eh
Potential Energy	-1926.41934867	Eh
Kinetic Energy	960.99261979	Eh
Virial Ratio	2.00461409
Dispersion correction	-0.023606167	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.92742	-12.86843	1.05899
y	0.29740	1.30478	1.60218
z	5.21957	-3.62256	1.59702
μ [Debye]			6.34887

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42672888	Eh
Final Single Point Energy	-965.45033505
CPCM Dielectric	-0.03130163	Eh
Nuclear Repulsion	1825.058348	Eh
Dispersion correction	-0.023606167	Eh

Report data

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