Bioallethrin_S_CONF249_octanol

Title:	Bioallethrin_S_CONF249_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454194
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Bioallethrin_S_CONF249_octanol
O	-0.549843	-0.065308	-0.342835
O	0.622063	-1.957776	-0.514762
O	-4.658502	-1.522519	1.181925
C	2.638984	-0.323887	1.275760
C	3.126430	-0.363124	-0.139821
C	1.708810	0.075739	0.139150
C	2.442649	-1.623809	2.014471
C	3.098798	0.802517	2.168089
C	4.096994	0.626662	-0.670174
C	0.577317	-0.775258	-0.269889
C	5.405995	0.409278	-0.822403
C	-1.743368	-0.747177	-0.736814
C	6.309302	1.462695	-1.388288
C	6.083054	-0.873615	-0.448363
C	-2.370866	-1.581109	0.373959
C	-2.768798	0.305194	-1.064242
C	-3.922362	0.101646	-0.410235
C	-3.785370	-1.057515	0.480573
C	-2.452887	1.387647	-2.026644
C	-5.173022	0.907612	-0.490500
C	-5.165199	2.155521	0.345476
C	-4.149751	2.626474	1.058653
H	3.208745	-1.365308	-0.551238
H	1.513802	1.140829	0.069004
H	1.631528	-1.547733	2.741884
H	2.228428	-2.464621	1.358499
H	3.352814	-1.868112	2.566534
H	4.082766	0.579727	2.585250
H	3.172819	1.753420	1.642451
H	2.409718	0.938543	3.003364
H	3.699853	1.597246	-0.954049
H	-1.539225	-1.349509	-1.627615
H	7.093004	1.732878	-0.675548
H	6.819711	1.101853	-2.285355
H	5.767975	2.371015	-1.653097
H	6.553362	-1.336411	-1.320211
H	6.886527	-0.686125	0.268898
H	5.410124	-1.605454	-0.003698
H	-1.860427	-1.431350	1.328840
H	-2.365678	-2.651623	0.167694
H	-1.989074	0.983936	-2.929115
H	-1.737107	2.090838	-1.594835
H	-3.337406	1.952563	-2.315674
H	-5.376632	1.189070	-1.528121
H	-6.025870	0.292250	-0.189864
H	-6.098799	2.709979	0.334355
H	-4.249446	3.545837	1.621300
H	-3.191094	2.125842	1.117867

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	1.334106
O1	C12	1.429918
O2	C10	1.208434
O3	C18	1.212635
C4	C6	1.522106
C4	C7	1.507992
C4	C5	1.497669
C4	C8	1.508796
C5	C6	1.509991
C5	H23	1.086468
C5	C9	1.484232
C6	H24	1.085065
C6	C10	1.473698
C7	H27	1.092180
C7	H25	1.092170
C7	H26	1.087729
C8	H29	1.089032
C8	H30	1.091338
C8	H28	1.091720
C9	H31	1.086434
C9	C11	1.335632
C11	C13	1.498625
C11	C14	1.498042
C12	C16	1.505390
C12	H32	1.094534
C12	C15	1.524143
C13	H33	1.093246
C13	H35	1.090048
C13	H34	1.093368
C14	H37	1.093245
C14	H38	1.089105
C14	H36	1.093384
C15	H39	1.093057
C15	H40	1.090217
C15	C18	1.512064
C16	C19	1.482472
C16	C17	1.341591
C17	C18	1.468319
C17	C20	1.490025
C19	H42	1.092372
C19	H41	1.092043
C19	H43	1.088596
C20	C21	1.502063
C20	H44	1.094227
C20	H45	1.093802
C21	H46	1.085890
C21	C22	1.327235
C22	H47	1.082469
C22	H48	1.083126

Solvation input


CPCM Dielectric	-0.02967294Eh
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	-965.43012474	Eh
Nuclear Repulsion	1783.69626857	Eh
Electronic Energy	-2749.12639331	Eh
One Electron Energy	-4853.60469731	Eh
Two Electron Energy	2104.47830400	Eh
Potential Energy	-1926.42551938	Eh
Kinetic Energy	960.99539464	Eh
Virial Ratio	2.00461473
Dispersion correction	-0.022797390	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.34774	-22.81867	1.52907
y	9.51491	-7.78169	1.73322
z	1.18756	-2.27490	-1.08734
μ [Debye]			6.49251

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.43012474	Eh
Final Single Point Energy	-965.45292213
CPCM Dielectric	-0.02967294	Eh
Nuclear Repulsion	1783.69626857	Eh
Dispersion correction	-0.022797390	Eh

Report data

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