Allethrin_RR_CONF12_octanol

Title:	Allethrin_RR_CONF12_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453507
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_CONF12_octanol
O	-0.248303	-0.479488	0.115902
O	0.884083	0.102376	-1.729218
O	-4.497423	-2.355467	0.256040
C	2.728855	1.469958	0.425017
C	3.377974	0.226703	-0.104560
C	1.953199	0.162017	0.409939
C	3.113752	1.989938	1.788933
C	2.393028	2.573436	-0.548158
C	4.440856	-0.490229	0.627516
C	0.843046	-0.062785	-0.533365
C	5.598501	-0.931917	0.124124
C	-1.444120	-0.760099	-0.616240
C	6.585874	-1.650322	0.994805
C	6.034743	-0.768606	-1.299962
C	-2.131653	-1.996930	-0.067903
C	-2.447888	0.348912	-0.441023
C	-3.665671	-0.121683	-0.090656
C	-3.579702	-1.588339	0.062568
C	-2.041645	1.750539	-0.700923
C	-4.871004	0.674866	0.077444
C	-6.059418	0.255317	0.523673
C	-7.243870	1.146474	0.666485
H	3.453447	0.200731	-1.186199
H	1.812573	-0.290604	1.385492
H	2.337847	2.652878	2.177012
H	3.262157	1.198432	2.522512
H	4.039814	2.565944	1.730035
H	2.225052	2.219193	-1.562753
H	1.503788	3.122687	-0.230658
H	3.218867	3.286723	-0.587260
H	4.251265	-0.673593	1.681341
H	-1.209737	-0.876956	-1.677191
H	6.235129	-1.751725	2.021973
H	6.792981	-2.652697	0.609958
H	7.545202	-1.126042	1.017568
H	5.313408	-0.250267	-1.928829
H	6.974324	-0.211464	-1.350179
H	6.233141	-1.742688	-1.755690
H	-1.752677	-2.247473	0.926745
H	-2.018842	-2.880070	-0.696541
H	-2.870537	2.452152	-0.644488
H	-1.585108	1.840158	-1.689109
H	-1.288555	2.073562	0.022528
H	-4.778920	1.724030	-0.188147
H	-6.205652	-0.778897	0.808658
H	-7.028225	2.172115	0.365736
H	-8.079934	0.783360	0.063429
H	-7.598829	1.162333	1.700121

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	1.336500
O1	C12	1.429949
O2	C10	1.207902
O3	C18	1.211664
C4	C6	1.520717
C4	C7	1.509567
C4	C8	1.509143
C4	C5	1.499163
C5	C6	1.516205
C5	H23	1.084580
C5	C9	1.476362
C6	H24	1.084594
C6	C10	1.474041
C7	H27	1.092173
C7	H26	1.089332
C7	H25	1.091844
C8	H29	1.092351
C8	H30	1.091933
C8	H28	1.087707
C9	H31	1.086331
C9	C11	1.337398
C11	C14	1.498332
C11	C13	1.499699
C12	C15	1.517605
C12	H32	1.092798
C12	C16	1.506040
C13	H33	1.090128
C13	H35	1.093480
C13	H34	1.093506
C14	H37	1.093500
C14	H38	1.093566
C14	H36	1.088335
C15	C18	1.510237
C15	H39	1.093489
C15	H40	1.089885
C16	C19	1.482275
C16	C17	1.351744
C17	C18	1.477142
C17	C20	1.454502
C19	H43	1.093101
C19	H42	1.092231
C19	H41	1.087432
C20	C21	1.336963
C20	H44	1.086169
C21	C22	1.489121
C21	H45	1.082682
C22	H46	1.090363
C22	H48	1.093001
C22	H47	1.092946

Solvation input


CPCM Dielectric	-0.02715255Eh
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	-965.43722600	Eh
Nuclear Repulsion	1754.83229842	Eh
Electronic Energy	-2720.26952442	Eh
One Electron Energy	-4795.98376302	Eh
Two Electron Energy	2075.71423860	Eh
Potential Energy	-1926.42400961	Eh
Kinetic Energy	960.98678361	Eh
Virial Ratio	2.00463112
Dispersion correction	-0.021148004	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.26037	-17.84389	1.41648
y	11.58717	-10.14976	1.43741
z	3.50456	-2.95821	0.54635
μ [Debye]			5.31416

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.437226	Eh
Final Single Point Energy	-965.458374
CPCM Dielectric	-0.02715255	Eh
Nuclear Repulsion	1754.83229842	Eh
Dispersion correction	-0.021148004	Eh

Report data

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