Bioallethrin_S_CONF234_octanol

Title:	Bioallethrin_S_CONF234_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454189
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_CONF234_octanol
O	-0.525812	-0.063904	-0.337617
O	0.639349	-1.959413	-0.530894
O	-4.675784	-1.574627	1.049689
C	2.640022	-0.340574	1.307533
C	3.150520	-0.361064	-0.101453
C	1.724936	0.063543	0.161414
C	2.448940	-1.653797	2.024318
C	3.066827	0.779426	2.224069
C	4.116254	0.644344	-0.607011
C	0.597081	-0.780597	-0.269380
C	5.408863	0.418569	-0.859654
C	-1.719639	-0.719846	-0.767745
C	6.298562	1.507435	-1.378772
C	6.085760	-0.900495	-0.646375
C	-2.368639	-1.597477	0.295900
C	-2.732788	0.354921	-1.060681
C	-3.901219	0.123035	-0.443442
C	-3.784934	-1.077207	0.394350
C	-2.387785	1.485931	-1.954948
C	-5.153563	0.927002	-0.518141
C	-5.203923	2.098658	0.420365
C	-4.233010	2.514882	1.224306
H	3.248615	-1.359056	-0.518706
H	1.528818	1.128961	0.100582
H	3.355334	-1.895765	2.583505
H	1.628205	-1.598907	2.742888
H	2.253651	-2.487215	1.352923
H	4.049945	0.571773	2.651334
H	3.124900	1.741641	1.715809
H	2.363086	0.885790	3.052139
H	3.729284	1.645197	-0.778296
H	-1.512093	-1.284240	-1.682420
H	7.130176	1.694437	-0.693830
H	6.745904	1.227764	-2.336610
H	5.762552	2.446125	-1.520712
H	5.425077	-1.671226	-0.252920
H	6.518719	-1.272677	-1.578752
H	6.917715	-0.792206	0.054864
H	-1.877412	-1.487790	1.265948
H	-2.360132	-2.658446	0.045764
H	-1.709986	2.180196	-1.450868
H	-3.267080	2.049731	-2.263422
H	-1.868522	1.134001	-2.849574
H	-5.307689	1.294431	-1.537897
H	-6.013971	0.282321	-0.314540
H	-6.142729	2.644858	0.406629
H	-4.372520	3.382621	1.857117
H	-3.272013	2.018159	1.289354

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	1.333864
O1	C12	1.428458
O2	C10	1.208215
O3	C18	1.212646
C4	C6	1.521276
C4	C7	1.508260
C4	C5	1.498756
C4	C8	1.508841
C5	C6	1.510523
C5	H23	1.086145
C5	C9	1.482928
C6	H24	1.085025
C6	C10	1.473164
C7	H25	1.092149
C7	H26	1.092228
C7	H27	1.087885
C8	H29	1.089752
C8	H30	1.091909
C8	H28	1.091877
C9	H31	1.086642
C9	C11	1.336279
C11	C13	1.498892
C11	C14	1.497868
C12	C16	1.505791
C12	H32	1.094644
C12	C15	1.524066
C13	H33	1.093479
C13	H35	1.090226
C13	H34	1.093519
C14	H38	1.093440
C14	H36	1.088731
C14	H37	1.093298
C15	H39	1.092853
C15	H40	1.090090
C15	C18	1.512040
C16	C19	1.482540
C16	C17	1.341636
C17	C18	1.468332
C17	C20	1.490070
C19	H41	1.093395
C19	H43	1.092632
C19	H42	1.089122
C20	C21	1.502034
C20	H44	1.094834
C20	H45	1.094244
C21	H46	1.086223
C21	C22	1.327492
C22	H47	1.082998
C22	H48	1.083734

Solvation input


CPCM Dielectric	-0.03012764Eh
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	-965.43026587	Eh
Nuclear Repulsion	1781.52487165	Eh
Electronic Energy	-2746.95513752	Eh
One Electron Energy	-4849.25850714	Eh
Two Electron Energy	2102.30336962	Eh
Potential Energy	-1926.41363377	Eh
Kinetic Energy	960.98336790	Eh
Virial Ratio	2.00462745
Dispersion correction	-0.022599309	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.23920	-22.68354	1.55567
y	9.62766	-7.81838	1.80928
z	1.45572	-2.47933	-1.02361
μ [Debye]			6.59957

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.43026587	Eh
Final Single Point Energy	-965.45286518
CPCM Dielectric	-0.03012764	Eh
Nuclear Repulsion	1781.52487165	Eh
Dispersion correction	-0.022599309	Eh

Report data

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