Allethrin_RR_CONF150_octanol

Title:	Allethrin_RR_CONF150_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453517
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_CONF150_octanol
O	0.059385	-0.772298	-0.570471
O	0.697312	-2.872951	-0.961620
O	-4.135769	-1.285415	1.278668
C	2.711293	-0.950410	1.158021
C	2.722951	0.098286	0.080761
C	2.334173	-1.315087	-0.267310
C	4.021407	-1.503926	1.660328
C	1.648065	-0.867784	2.225334
C	3.982371	0.654290	-0.467437
C	0.967878	-1.741338	-0.634267
C	4.435995	1.894617	-0.263574
C	-1.297438	-1.106927	-0.873590
C	5.710061	2.366341	-0.895620
C	3.744899	2.911284	0.592807
C	-2.018749	-1.822448	0.256666
C	-2.046217	0.182118	-1.066350
C	-3.167041	0.241217	-0.313815
C	-3.246190	-0.979762	0.515370
C	-1.537409	1.168086	-2.049933
C	-4.142826	1.319782	-0.332892
C	-5.260930	1.416393	0.393706
C	-6.206176	2.562587	0.293230
H	1.899359	0.801509	0.145137
H	3.084085	-1.906923	-0.783180
H	4.449300	-0.845213	2.419361
H	3.875938	-2.484327	2.118503
H	4.761379	-1.617700	0.868475
H	0.744780	-0.359264	1.891850
H	1.366387	-1.861733	2.580513
H	2.030549	-0.312083	3.084127
H	4.575079	-0.010194	-1.090285
H	-1.327674	-1.683780	-1.803014
H	6.435290	2.675402	-0.137992
H	6.174735	1.597110	-1.512671
H	5.533207	3.241610	-1.526856
H	2.847030	2.535257	1.080271
H	4.417793	3.267574	1.377467
H	3.465652	3.791425	0.007260
H	-1.414565	-1.860440	1.166824
H	-2.299404	-2.846790	0.010689
H	-1.391939	0.689770	-3.021837
H	-0.561983	1.553565	-1.745359
H	-2.201012	2.018376	-2.187374
H	-3.927040	2.129181	-1.024426
H	-5.527357	0.640647	1.100155
H	-7.203845	2.219849	0.007441
H	-6.321224	3.061455	1.258752
H	-5.880356	3.304626	-0.436248

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	1.329838
O1	C12	1.429974
O2	C10	1.208683
O3	C18	1.211362
C4	C5	1.503459
C4	C7	1.508340
C4	C6	1.518808
C4	C8	1.508787
C5	H23	1.084883
C5	C9	1.481823
C5	C6	1.506627
C6	C10	1.477535
C6	H24	1.085707
C7	H25	1.092303
C7	H26	1.091912
C7	H27	1.089740
C8	H30	1.092073
C8	H29	1.092442
C8	H28	1.088911
C9	C11	1.336318
C9	H31	1.086638
C11	C13	1.498416
C11	C14	1.498204
C12	C16	1.503151
C12	H32	1.094305
C12	C15	1.519782
C13	H33	1.093378
C13	H35	1.093541
C13	H34	1.090133
C14	H38	1.093386
C14	H37	1.093353
C14	H36	1.088663
C15	H40	1.090206
C15	H39	1.093101
C15	C18	1.511178
C16	C17	1.351313
C16	C19	1.482718
C17	C18	1.478040
C17	C20	1.454587
C19	H42	1.092161
C19	H41	1.092952
C19	H43	1.087314
C20	C21	1.336950
C20	H44	1.086236
C21	H45	1.082513
C21	C22	1.489076
C22	H48	1.090375
C22	H47	1.092858
C22	H46	1.092926

Solvation input


CPCM Dielectric	-0.02872056Eh
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	-965.43516892	Eh
Nuclear Repulsion	1792.69720329	Eh
Electronic Energy	-2758.13237221	Eh
One Electron Energy	-4871.46158774	Eh
Two Electron Energy	2113.32921552	Eh
Potential Energy	-1926.43573106	Eh
Kinetic Energy	961.00056214	Eh
Virial Ratio	2.00461457
Dispersion correction	-0.022235064	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.14313	-14.76964	1.37349
y	17.10483	-15.04326	2.06157
z	3.60910	-4.29162	-0.68252
μ [Debye]			6.53118

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.43516892	Eh
Final Single Point Energy	-965.45740399
CPCM Dielectric	-0.02872056	Eh
Nuclear Repulsion	1792.69720329	Eh
Dispersion correction	-0.022235064	Eh

Report data

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