Bioallethrin_CONF54_octanol

Title:	Bioallethrin_CONF54_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454000
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_CONF54_octanol
O	-0.325963	0.000966	1.030617
O	0.576946	-2.004978	0.595731
O	-4.839202	1.041149	1.285100
C	3.070979	-0.720340	2.044691
C	3.255224	-0.727842	0.568094
C	1.976731	-0.147631	1.153813
C	3.813713	0.299656	2.873818
C	2.864944	-2.029740	2.765720
C	4.217107	0.154339	-0.138548
C	0.704019	-0.842059	0.899401
C	4.134092	0.479904	-1.431541
C	-1.648211	-0.439555	0.715491
C	3.024303	0.020801	-2.327055
C	5.167985	1.343573	-2.086566
C	-2.654054	0.083055	1.729760
C	-2.086444	0.145693	-0.603669
C	-3.285218	0.742833	-0.507693
C	-3.755662	0.675295	0.881732
C	-1.242717	-0.012791	-1.811639
C	-4.097074	1.358395	-1.605582
C	-4.715962	0.320047	-2.493378
C	-4.546422	0.257381	-3.808458
H	3.102838	-1.700320	0.106839
H	1.902480	0.933822	1.166500
H	3.902556	1.265601	2.376541
H	3.301283	0.466935	3.823195
H	4.822426	-0.051287	3.102460
H	3.827843	-2.413082	3.109869
H	2.232268	-1.897709	3.645924
H	2.415285	-2.798252	2.140545
H	5.055699	0.536223	0.436868
H	-1.674434	-1.530061	0.659259
H	2.273184	-0.578293	-1.814217
H	3.416539	-0.576018	-3.155114
H	2.517508	0.876591	-2.781111
H	4.716302	2.243689	-2.512070
H	5.649913	0.819411	-2.916397
H	5.946158	1.654971	-1.389590
H	-2.218982	0.875133	2.344897
H	-3.035071	-0.684933	2.402940
H	-0.283263	0.494941	-1.681999
H	-1.017674	-1.067138	-1.988916
H	-1.715756	0.390498	-2.704419
H	-3.481371	2.037598	-2.199596
H	-4.888454	1.965857	-1.156997
H	-5.341242	-0.418241	-1.999180
H	-5.016124	-0.516514	-4.402659
H	-3.927333	0.971332	-4.340478

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	1.428882
O1	C10	1.337450
O2	C10	1.208612
O3	C18	1.212689
C4	C8	1.508927
C4	C6	1.522839
C4	C5	1.488066
C4	C7	1.509800
C5	H23	1.087056
C5	C6	1.521268
C5	C9	1.484185
C6	H24	1.084073
C6	C10	1.471989
C7	H25	1.090058
C7	H26	1.091734
C7	H27	1.092218
C8	H28	1.092046
C8	H29	1.092003
C8	H30	1.087956
C9	H31	1.086359
C9	C11	1.335932
C11	C13	1.498116
C11	C14	1.497971
C12	H32	1.092270
C12	C15	1.521047
C12	C16	1.508226
C13	H35	1.093336
C13	H33	1.089080
C13	H34	1.093492
C14	H38	1.090091
C14	H36	1.093289
C14	H37	1.093444
C15	H40	1.090023
C15	C18	1.511106
C15	H39	1.093192
C16	C19	1.481953
C16	C17	1.342701
C17	C20	1.497794
C17	C18	1.468462
C19	H42	1.092575
C19	H41	1.093229
C19	H43	1.087871
C20	H45	1.093856
C20	H44	1.092364
C20	C21	1.499790
C21	C22	1.327443
C21	H46	1.086405
C22	H48	1.084455
C22	H47	1.082870

Solvation input


CPCM Dielectric	-0.02728185Eh
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	-965.42776438	Eh
Nuclear Repulsion	1799.42223163	Eh
Electronic Energy	-2764.84999601	Eh
One Electron Energy	-4884.75111040	Eh
Two Electron Energy	2119.90111439	Eh
Potential Energy	-1926.41346753	Eh
Kinetic Energy	960.98570315	Eh
Virial Ratio	2.00462240
Dispersion correction	-0.023169436	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.05146	-19.02674	2.02471
y	1.41223	-1.02499	0.38725
z	-8.96623	8.18909	-0.77714
μ [Debye]			5.59967

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42776438	Eh
Final Single Point Energy	-965.45093382
CPCM Dielectric	-0.02728185	Eh
Nuclear Repulsion	1799.42223163	Eh
Dispersion correction	-0.023169436	Eh

Report data

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