Allethrin_RS_CONF57_octanol

Title:	Allethrin_RS_CONF57_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453761
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_CONF57_octanol
O	0.332370	1.196194	0.366647
O	0.947637	1.934596	2.385375
O	-3.751237	0.888368	-1.674820
C	3.229434	1.424401	-0.491689
C	3.039684	0.036728	0.021634
C	2.627368	1.235150	0.889867
C	2.427818	1.956263	-1.654697
C	4.641590	1.965557	-0.479209
C	2.063646	-0.918436	-0.551652
C	1.235325	1.497760	1.293453
C	1.827044	-2.145536	-0.077597
C	-1.063064	1.356349	0.634027
C	2.476036	-2.711274	1.148242
C	0.855336	-3.062486	-0.755515
C	-1.779944	1.832968	-0.621445
C	-1.682531	0.017256	0.958245
C	-2.722359	-0.255018	0.153311
C	-2.881155	0.821865	-0.833109
C	-1.150693	-0.804657	2.071886
C	-3.620260	-1.450261	0.137002
C	-3.186579	-2.419113	-0.924366
C	-3.860916	-2.677211	-2.037418
H	3.943235	-0.428753	0.403061
H	3.305216	1.450113	1.707769
H	2.313127	3.039086	-1.575177
H	2.964516	1.754180	-2.583999
H	1.435200	1.528768	-1.757611
H	4.643726	3.055604	-0.414871
H	5.219712	1.581841	0.362529
H	5.166578	1.686540	-1.395254
H	1.530469	-0.611118	-1.445090
H	-1.207081	2.047561	1.466982
H	1.723501	-3.131627	1.820481
H	3.050443	-1.979642	1.714270
H	3.147396	-3.535162	0.888499
H	0.422891	-2.616677	-1.651445
H	0.036932	-3.330384	-0.080850
H	1.334293	-4.002454	-1.044101
H	-1.116948	1.832294	-1.489796
H	-2.188740	2.839547	-0.526424
H	-1.127076	-0.228787	2.999568
H	-1.740475	-1.703576	2.240894
H	-0.122147	-1.114977	1.869539
H	-4.649054	-1.131612	-0.046853
H	-3.607604	-1.942072	1.112310
H	-2.235365	-2.914386	-0.749886
H	-3.487959	-3.382685	-2.769413
H	-4.811043	-2.203605	-2.257128

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	1.429817
O1	C10	1.328623
O2	C10	1.210737
O3	C18	1.212412
C4	C8	1.512346
C4	C7	1.509322
C4	C5	1.491691
C4	C6	1.518880
C5	H23	1.085617
C5	C9	1.481096
C5	C6	1.536245
C6	H24	1.083813
C6	C10	1.472966
C7	H26	1.092009
C7	H25	1.091780
C7	H27	1.085649
C8	H28	1.091946
C8	H29	1.090865
C8	H30	1.092063
C9	C11	1.336594
C9	H31	1.084875
C11	C14	1.498194
C11	C13	1.497976
C12	H32	1.091938
C12	C16	1.510638
C12	C15	1.522266
C13	H33	1.093120
C13	H34	1.088860
C13	H35	1.094067
C14	H38	1.093719
C14	H37	1.093950
C14	H36	1.090158
C15	H40	1.090571
C15	H39	1.092519
C15	C18	1.509900
C16	C19	1.482764
C16	C17	1.342868
C17	C18	1.468985
C17	C20	1.495024
C19	H41	1.092144
C19	H43	1.093229
C19	H42	1.088330
C20	H45	1.092366
C20	H44	1.092592
C20	C21	1.501085
C21	H46	1.086530
C21	C22	1.326736
C22	H48	1.084120
C22	H47	1.082870

Solvation input


CPCM Dielectric	-0.03087875Eh
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	-965.42288898	Eh
Nuclear Repulsion	1899.87399847	Eh
Electronic Energy	-2865.29688745	Eh
One Electron Energy	-5085.66226908	Eh
Two Electron Energy	2220.36538163	Eh
Potential Energy	-1926.41450190	Eh
Kinetic Energy	960.99161292	Eh
Virial Ratio	2.00461115
Dispersion correction	-0.026976848	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.70134	-11.08918	1.61216
y	-12.47954	11.54768	-0.93186
z	-3.03383	3.52201	0.48818
μ [Debye]			4.89303

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42288898	Eh
Final Single Point Energy	-965.44986583
CPCM Dielectric	-0.03087875	Eh
Nuclear Repulsion	1899.87399847	Eh
Dispersion correction	-0.026976848	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License