Bioallethrin_CONF157_octanol

Title:	Bioallethrin_CONF157_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453943
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_CONF157_octanol
O	-0.396077	-0.030319	0.851977
O	0.636594	-1.815575	-0.024888
O	-4.961096	0.691758	1.256049
C	3.034828	-0.757123	1.711503
C	3.229245	-0.362028	0.279216
C	1.912575	-0.051225	0.969548
C	3.709109	0.045209	2.798527
C	2.932098	-2.224839	2.047193
C	4.101057	0.753722	-0.139040
C	0.686909	-0.748329	0.538991
C	5.017153	0.687073	-1.109938
C	-1.693672	-0.519436	0.502819
C	5.282993	-0.564471	-1.903142
C	5.833344	1.884869	-1.489062
C	-2.706818	-0.153871	1.577503
C	-2.200710	0.146576	-0.753903
C	-3.432128	0.652955	-0.580656
C	-3.864526	0.435593	0.806087
C	-1.394265	0.126629	-1.997983
C	-4.339921	1.276428	-1.592377
C	-5.231955	0.235301	-2.204495
C	-6.546406	0.169863	-2.035493
H	3.174815	-1.192777	-0.417274
H	1.759388	0.982688	1.259163
H	3.212075	-0.116336	3.757045
H	4.750093	-0.265286	2.910966
H	3.703190	1.117138	2.604427
H	2.276421	-2.386430	2.905504
H	2.563445	-2.831397	1.223215
H	3.919341	-2.606737	2.315080
H	3.967868	1.698616	0.379472
H	-1.653877	-1.600613	0.351574
H	5.354497	-1.452296	-1.273705
H	6.217247	-0.486143	-2.459853
H	4.493684	-0.752025	-2.635864
H	5.699421	2.131440	-2.546230
H	6.901122	1.693066	-1.352472
H	5.571801	2.766705	-0.903853
H	-2.309480	0.607243	2.254148
H	-3.021559	-1.001968	2.185692
H	-1.894959	0.630081	-2.822565
H	-0.426469	0.610973	-1.849294
H	-1.188254	-0.901634	-2.303624
H	-3.750493	1.762462	-2.373516
H	-4.942959	2.053733	-1.118232
H	-4.732407	-0.516521	-2.809468
H	-7.134623	-0.613155	-2.497707
H	-7.084591	0.893734	-1.434342

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	1.430000
O1	C10	1.336547
O2	C10	1.208100
O3	C18	1.212663
C4	C5	1.498447
C4	C8	1.509116
C4	C6	1.519290
C4	C7	1.509971
C5	H23	1.085451
C5	C9	1.476446
C5	C6	1.518808
C6	H24	1.084582
C6	C10	1.474310
C7	H26	1.092107
C7	H27	1.089377
C7	H25	1.091740
C8	H30	1.091906
C8	H28	1.092118
C8	H29	1.087546
C9	H31	1.086010
C9	C11	1.336532
C11	C14	1.498205
C11	C13	1.505392
C12	H32	1.092430
C12	C15	1.521528
C12	C16	1.509970
C13	H34	1.090364
C13	H33	1.090659
C13	H35	1.093191
C14	H36	1.093772
C14	H37	1.093433
C14	H38	1.090188
C15	H40	1.090057
C15	C18	1.510906
C15	H39	1.093170
C16	C19	1.482729
C16	C17	1.342693
C17	C18	1.468765
C17	C20	1.495455
C19	H43	1.092329
C19	H41	1.088161
C19	H42	1.092395
C20	H44	1.092626
C20	C21	1.501452
C20	H45	1.092095
C21	C22	1.326886
C21	H46	1.086636
C22	H48	1.083981
C22	H47	1.082940

Solvation input


CPCM Dielectric	-0.02949831Eh
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	-965.42865708	Eh
Nuclear Repulsion	1768.86032322	Eh
Electronic Energy	-2734.28898031	Eh
One Electron Energy	-4823.91743808	Eh
Two Electron Energy	2089.62845777	Eh
Potential Energy	-1926.40631324	Eh
Kinetic Energy	960.97765616	Eh
Virial Ratio	2.00463174
Dispersion correction	-0.021849030	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.61353	-21.43450	2.17903
y	0.66491	-0.32341	0.34150
z	-5.86208	5.22039	-0.64169
μ [Debye]			5.83871

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42865708	Eh
Final Single Point Energy	-965.45050611
CPCM Dielectric	-0.02949831	Eh
Nuclear Repulsion	1768.86032322	Eh
Dispersion correction	-0.021849030	Eh

Report data

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