Allethrin_RS_CONF114_octanol

Title:	Allethrin_RS_CONF114_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453696
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_CONF114_octanol
O	-0.034960	0.580056	0.529691
O	1.077941	-0.903189	-0.726515
O	-4.462926	0.416988	1.889755
C	3.344560	1.222234	-0.791548
C	3.600113	0.445159	0.451736
C	2.202896	1.010603	0.188004
C	3.353904	0.543793	-2.139286
C	3.869785	2.637882	-0.844424
C	3.891262	-1.010711	0.440028
C	1.065804	0.114422	-0.076451
C	3.527690	-1.874776	1.390364
C	-1.258612	-0.150030	0.427440
C	2.708518	-1.491994	2.584314
C	3.902389	-3.322927	1.312366
C	-2.076741	0.016542	1.699835
C	-2.136986	0.400034	-0.669940
C	-3.380426	0.652189	-0.229814
C	-3.461036	0.368417	1.207814
C	-1.632734	0.546889	-2.056296
C	-4.556475	1.107841	-1.024741
C	-5.223299	0.035658	-1.837836
C	-4.833058	-1.226313	-1.966042
H	4.107919	0.997366	1.239058
H	1.942625	1.876568	0.785308
H	2.674105	1.047755	-2.829234
H	4.356559	0.604868	-2.567778
H	3.076618	-0.505900	-2.109305
H	3.850094	3.118533	0.134720
H	4.902971	2.650002	-1.197894
H	3.279099	3.251199	-1.527885
H	4.475482	-1.382112	-0.397385
H	-1.047694	-1.204324	0.231591
H	3.197920	-1.810283	3.508468
H	1.738554	-1.997000	2.562522
H	2.524875	-0.421636	2.658554
H	4.493620	-3.625336	2.180845
H	4.479392	-3.551509	0.416184
H	3.011958	-3.957509	1.309879
H	-1.698829	0.844145	2.305900
H	-2.089672	-0.872630	2.330363
H	-0.780974	1.229955	-2.095925
H	-1.284860	-0.412823	-2.443209
H	-2.396344	0.927090	-2.731764
H	-4.264061	1.918596	-1.699910
H	-5.301437	1.550586	-0.357225
H	-6.109019	0.365605	-2.372635
H	-5.386682	-1.914713	-2.591591
H	-3.961072	-1.626246	-1.462610

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	C12	1.428567
O1	C10	1.340114
O2	C10	1.207585
O3	C18	1.212925
C4	C5	1.488257
C4	C8	1.510866
C4	C6	1.519114
C4	C7	1.508896
C5	H23	1.087509
C5	C6	1.530195
C5	C9	1.484743
C6	H24	1.083701
C6	C10	1.471752
C7	H26	1.092086
C7	H25	1.091848
C7	H27	1.086113
C8	H28	1.090934
C8	H29	1.092045
C8	H30	1.091873
C9	H31	1.086514
C9	C11	1.334890
C11	C14	1.497873
C11	C13	1.497692
C12	H32	1.092877
C12	C15	1.521864
C12	C16	1.509422
C13	H34	1.093772
C13	H33	1.093107
C13	H35	1.088532
C14	H36	1.093280
C14	H37	1.090103
C14	H38	1.093420
C15	C18	1.510686
C15	H40	1.090119
C15	H39	1.093188
C16	C17	1.342921
C16	C19	1.482504
C17	C18	1.467583
C17	C20	1.490845
C19	H43	1.088076
C19	H41	1.092540
C19	H42	1.091680
C20	H44	1.094844
C20	H45	1.093878
C20	C21	1.501784
C21	C22	1.327138
C21	H46	1.085990
C22	H48	1.083397
C22	H47	1.082454

Solvation input


CPCM Dielectric	-0.02975142Eh
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	-965.42554915	Eh
Nuclear Repulsion	1832.68229062	Eh
Electronic Energy	-2798.10783976	Eh
One Electron Energy	-4951.79972779	Eh
Two Electron Energy	2153.69188802	Eh
Potential Energy	-1926.41124363	Eh
Kinetic Energy	960.98569448	Eh
Virial Ratio	2.00462010
Dispersion correction	-0.024273083	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.79092	-15.14947	1.64145
y	-2.62841	3.40520	0.77678
z	-6.04409	5.31386	-0.73023
μ [Debye]			4.97504

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42554915	Eh
Final Single Point Energy	-965.44982223
CPCM Dielectric	-0.02975142	Eh
Nuclear Repulsion	1832.68229062	Eh
Dispersion correction	-0.024273083	Eh

Report data

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