Allethrin_RS_CONF118_octanol

Title:	Allethrin_RS_CONF118_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453698
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_CONF118_octanol
O	-0.098413	0.175732	0.150387
O	1.231488	-0.576448	-1.488226
O	-4.286522	-1.379932	1.333123
C	3.372835	1.393120	-0.447605
C	3.432864	0.288184	0.549490
C	2.082613	0.916374	0.187475
C	3.689484	1.138701	-1.901068
C	3.826382	2.758684	0.014533
C	3.776938	-1.107194	0.175992
C	1.070714	0.097397	-0.500532
C	3.282202	-2.201181	0.760461
C	-1.223526	-0.572540	-0.313732
C	2.251300	-2.166218	1.846312
C	3.725740	-3.572213	0.352209
C	-1.911656	-1.293097	0.837765
C	-2.266304	0.366024	-0.863564
C	-3.473048	0.144115	-0.319606
C	-3.366205	-0.905006	0.702018
C	-1.901036	1.369962	-1.890332
C	-4.757319	0.841870	-0.605429
C	-4.972663	2.090006	0.201912
C	-4.103403	2.655902	1.030002
H	3.759829	0.580899	1.544414
H	1.668604	1.567307	0.948911
H	3.131290	1.822436	-2.543497
H	4.751528	1.324653	-2.074815
H	3.478140	0.126642	-2.233185
H	4.907108	2.863048	-0.101998
H	3.352066	3.548924	-0.571068
H	3.589015	2.935317	1.064569
H	4.516272	-1.233032	-0.610069
H	-0.910714	-1.273060	-1.090808
H	1.342033	-2.686146	1.531157
H	1.973174	-1.158543	2.150065
H	2.610489	-2.692526	2.734883
H	4.456912	-3.545835	-0.455803
H	2.877346	-4.176285	0.019886
H	4.173402	-4.107421	1.193996
H	-1.539860	-0.940503	1.803271
H	-1.783951	-2.375730	0.813786
H	-1.269548	2.148800	-1.455617
H	-1.324198	0.912153	-2.696648
H	-2.774183	1.856484	-2.321694
H	-5.593451	0.160567	-0.421117
H	-4.826223	1.099217	-1.666951
H	-5.944042	2.555403	0.063892
H	-4.355798	3.566226	1.558956
H	-3.117133	2.247315	1.215619

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	1.340407
O1	C12	1.428705
O2	C10	1.206422
O3	C18	1.212778
C4	C5	1.489525
C4	C7	1.509155
C4	C6	1.515020
C4	C8	1.511305
C5	C6	1.532598
C5	H23	1.087411
C5	C9	1.484913
C6	H24	1.083929
C6	C10	1.472419
C7	H26	1.092110
C7	H25	1.091691
C7	H27	1.085924
C8	H28	1.091989
C8	H30	1.090925
C8	H29	1.091963
C9	H31	1.086435
C9	C11	1.335356
C11	C14	1.497706
C11	C13	1.497683
C12	C16	1.506852
C12	H32	1.091983
C12	C15	1.522718
C13	H33	1.093807
C13	H35	1.093424
C13	H34	1.088590
C14	H38	1.093368
C14	H37	1.093213
C14	H36	1.090042
C15	H39	1.093049
C15	H40	1.090403
C15	C18	1.511540
C16	C19	1.481744
C16	C17	1.342149
C17	C18	1.468259
C17	C20	1.489265
C19	H41	1.092860
C19	H42	1.092006
C19	H43	1.088652
C20	C21	1.502004
C20	H45	1.094442
C20	H44	1.094194
C21	H46	1.085919
C21	C22	1.327247
C22	H47	1.082675
C22	H48	1.083571

Solvation input


CPCM Dielectric	-0.02995853Eh
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	-965.42523785	Eh
Nuclear Repulsion	1841.28443865	Eh
Electronic Energy	-2806.70967650	Eh
One Electron Energy	-4968.94937471	Eh
Two Electron Energy	2162.23969821	Eh
Potential Energy	-1926.41828459	Eh
Kinetic Energy	960.99304674	Eh
Virial Ratio	2.00461209
Dispersion correction	-0.024558495	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.26012	-14.97474	1.28538
y	4.49068	-3.29876	1.19192
z	-1.18632	0.75021	-0.43611
μ [Debye]			4.59150

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42523785	Eh
Final Single Point Energy	-965.44979634
CPCM Dielectric	-0.02995853	Eh
Nuclear Repulsion	1841.28443865	Eh
Dispersion correction	-0.024558495	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License