Bioallethrin_S_CONF178_octanol

Title:	Bioallethrin_S_CONF178_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454171
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_CONF178_octanol
O	-0.504864	0.171146	-0.270779
O	0.672750	-0.506873	-2.041182
O	-4.582513	-1.861686	-0.739090
C	2.718574	-1.390720	0.169970
C	3.167612	-0.087150	-0.413452
C	1.746157	-0.224817	0.083643
C	2.575312	-2.584038	-0.739969
C	3.176279	-1.757107	1.559662
C	4.089396	0.823443	0.308087
C	0.623289	-0.213800	-0.869857
C	5.381982	1.003463	0.023102
C	-1.694970	0.224652	-1.062252
C	6.222653	1.959063	0.814211
C	6.103466	0.284109	-1.074666
C	-2.333102	-1.139647	-1.293621
C	-2.708880	1.005831	-0.271077
C	-3.850849	0.322080	-0.103747
C	-3.720728	-1.009383	-0.708115
C	-2.392502	2.370697	0.212104
C	-5.081912	0.766571	0.621545
C	-4.905616	0.641354	2.105733
C	-4.958991	1.656085	2.958956
H	3.264744	-0.096580	-1.494869
H	1.527068	0.250610	1.033623
H	3.501428	-3.161715	-0.728845
H	1.775064	-3.245428	-0.401806
H	2.374258	-2.314439	-1.773893
H	2.508026	-2.497384	2.003380
H	4.177151	-2.193155	1.526629
H	3.214018	-0.900683	2.231976
H	3.667183	1.381413	1.139158
H	-1.482722	0.741020	-2.002701
H	5.652781	2.458779	1.597808
H	7.063955	1.444184	1.286021
H	6.655426	2.729360	0.170182
H	5.473887	-0.414328	-1.623233
H	6.526246	0.991425	-1.793168
H	6.947092	-0.281293	-0.669832
H	-1.793725	-1.938655	-0.780145
H	-2.387084	-1.411885	-2.347954
H	-1.845758	2.936431	-0.543928
H	-1.754454	2.326010	1.097838
H	-3.287831	2.928506	0.481053
H	-5.324310	1.799245	0.362193
H	-5.926424	0.150973	0.299330
H	-4.709399	-0.359802	2.478362
H	-4.817737	1.507107	4.021753
H	-5.152996	2.671059	2.631180

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	1.430260
O1	C10	1.334094
O2	C10	1.208445
O3	C18	1.212458
C4	C6	1.520650
C4	C8	1.508303
C4	C7	1.507488
C4	C5	1.497101
C5	C6	1.512147
C5	H23	1.085811
C5	C9	1.483066
C6	H24	1.084663
C6	C10	1.473131
C7	H26	1.091874
C7	H25	1.091570
C7	H27	1.087247
C8	H30	1.089446
C8	H29	1.092233
C8	H28	1.091539
C9	H31	1.086404
C9	C11	1.335815
C11	C14	1.497700
C11	C13	1.498584
C12	C15	1.523829
C12	H32	1.093677
C12	C16	1.504730
C13	H35	1.093354
C13	H33	1.090181
C13	H34	1.093387
C14	H37	1.093290
C14	H38	1.093286
C14	H36	1.088627
C15	H40	1.090250
C15	H39	1.092245
C15	C18	1.511718
C16	C19	1.482032
C16	C17	1.341495
C17	C18	1.467987
C17	C20	1.496375
C19	H43	1.088622
C19	H41	1.091132
C19	H42	1.092532
C20	C21	1.499858
C20	H44	1.091987
C20	H45	1.093610
C21	C22	1.326845
C21	H46	1.086125
C22	H47	1.082444
C22	H48	1.084088

Solvation input


CPCM Dielectric	-0.02882579Eh
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	-965.42989273	Eh
Nuclear Repulsion	1771.13133770	Eh
Electronic Energy	-2736.56123043	Eh
One Electron Energy	-4828.44005189	Eh
Two Electron Energy	2091.87882145	Eh
Potential Energy	-1926.44666050	Eh
Kinetic Energy	961.01676777	Eh
Virial Ratio	2.00459214
Dispersion correction	-0.022169305	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.75001	-22.12767	1.62234
y	4.94834	-3.30142	1.64693
z	8.67261	-7.72673	0.94588
μ [Debye]			6.34893

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42989273	Eh
Final Single Point Energy	-965.45206204
CPCM Dielectric	-0.02882579	Eh
Nuclear Repulsion	1771.1313377	Eh
Dispersion correction	-0.022169305	Eh

Report data

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