Allethrin_RR_CONF96_octanol

Title:	Allethrin_RR_CONF96_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453558
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_CONF96_octanol
O	0.050253	0.667826	-0.813612
O	0.542263	2.845313	-0.989008
O	-4.046578	-1.350272	-1.626383
C	3.048739	0.298862	-1.502440
C	2.749561	-0.010670	-0.065172
C	2.307474	1.316761	-0.651834
C	4.453924	0.679110	-1.903938
C	2.329569	-0.483696	-2.574387
C	3.783547	-0.017987	0.988211
C	0.893787	1.698030	-0.839673
C	3.926744	-0.976400	1.908234
C	-1.353284	0.880162	-0.985198
C	4.992385	-0.890424	2.956900
C	3.036488	-2.190107	1.967761
C	-1.952646	-0.178799	-1.892454
C	-2.065225	0.709991	0.330370
C	-3.113174	-0.138453	0.235030
C	-3.175436	-0.658525	-1.146240
C	-1.596531	1.470723	1.513764
C	-4.038892	-0.471130	1.306978
C	-5.034303	-1.363290	1.268923
C	-5.930473	-1.643516	2.424936
H	1.953405	-0.734485	0.071307
H	2.907710	2.176165	-0.372116
H	4.448610	1.209993	-2.858045
H	4.946887	1.322921	-1.176437
H	5.070568	-0.213741	-2.027821
H	1.373902	-0.888301	-2.248474
H	2.152512	0.131064	-3.459627
H	2.947240	-1.329348	-2.884237
H	4.462681	0.829085	1.014343
H	-1.532738	1.885237	-1.374139
H	5.669227	-1.747643	2.902175
H	5.590522	0.016341	2.864755
H	4.557831	-0.907136	3.960420
H	2.005073	-1.927301	2.214685
H	3.009931	-2.730509	1.019950
H	3.376036	-2.892572	2.728977
H	-1.270419	-1.024201	-2.016338
H	-2.208508	0.186881	-2.886750
H	-1.447960	2.522550	1.261156
H	-0.630135	1.090829	1.856087
H	-2.285167	1.417714	2.353884
H	-3.885530	0.066420	2.238356
H	-5.229493	-1.931705	0.368510
H	-6.972982	-1.438298	2.168794
H	-5.888377	-2.699088	2.704644
H	-5.673266	-1.049000	3.301830

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	1.429841
O1	C10	1.331747
O2	C10	1.209185
O3	C18	1.211586
C4	C6	1.519580
C4	C7	1.510078
C4	C5	1.500352
C4	C8	1.509527
C5	C6	1.517131
C5	C9	1.476075
C5	H23	1.084619
C6	H24	1.084943
C6	C10	1.476198
C7	H27	1.092145
C7	H25	1.091872
C7	H26	1.089386
C8	H28	1.087761
C8	H30	1.092086
C8	H29	1.092213
C9	H31	1.086019
C9	C11	1.336227
C11	C14	1.506381
C11	C13	1.497559
C12	H32	1.092545
C12	C16	1.505502
C12	C15	1.517810
C13	H35	1.093695
C13	H33	1.093588
C13	H34	1.090175
C14	H36	1.092637
C14	H38	1.090046
C14	H37	1.091369
C15	H39	1.093383
C15	C18	1.510691
C15	H40	1.089868
C16	C19	1.482838
C16	C17	1.351719
C17	C18	1.477247
C17	C20	1.454888
C19	H41	1.091890
C19	H42	1.093355
C19	H43	1.087580
C20	H44	1.086253
C20	C21	1.337251
C21	C22	1.489300
C21	H45	1.082561
C22	H47	1.092813
C22	H46	1.092954
C22	H48	1.090205

Solvation input


CPCM Dielectric	-0.02794802Eh
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	-965.43332373	Eh
Nuclear Repulsion	1795.85501671	Eh
Electronic Energy	-2761.28834043	Eh
One Electron Energy	-4877.68443097	Eh
Two Electron Energy	2116.39609054	Eh
Potential Energy	-1926.41939474	Eh
Kinetic Energy	960.98607101	Eh
Virial Ratio	2.00462780
Dispersion correction	-0.021969800	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.19591	-14.75752	1.43839
y	-8.27044	7.89877	-0.37168
z	11.18676	-10.03516	1.15159
μ [Debye]			4.77781

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.43332373	Eh
Final Single Point Energy	-965.45529353
CPCM Dielectric	-0.02794802	Eh
Nuclear Repulsion	1795.85501671	Eh
Dispersion correction	-0.021969800	Eh

Report data

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