Bioallethrin_S_CONF156_octanol

Title:	Bioallethrin_S_CONF156_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454166
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_CONF156_octanol
O	-0.281489	0.016313	-0.909079
O	0.548816	1.963552	-0.173279
O	-4.746682	-1.219534	-1.195764
C	3.038703	1.025189	-1.876482
C	3.286802	0.832590	-0.421478
C	2.013174	0.278061	-1.032415
C	2.741222	2.410423	-2.395071
C	3.791820	0.170743	-2.867242
C	4.326257	-0.092310	0.101174
C	0.717481	0.868261	-0.655828
C	4.226798	-0.780525	1.241436
C	-1.624380	0.390152	-0.593296
C	5.329886	-1.675516	1.716778
C	3.021629	-0.728812	2.128964
C	-2.590803	-0.185149	-1.618386
C	-2.056559	-0.206687	0.723606
C	-3.222798	-0.861861	0.610778
C	-3.680106	-0.816621	-0.782729
C	-1.272546	0.021826	1.960358
C	-4.024446	-1.497990	1.693784
C	-4.898358	-0.549539	2.462842
C	-4.952921	0.769029	2.322068
H	3.119788	1.723354	0.180041
H	1.985818	-0.793194	-1.197034
H	2.081811	2.372195	-3.264580
H	2.280529	3.057329	-1.651747
H	3.670318	2.889881	-2.710381
H	3.241985	0.098616	-3.807590
H	4.767244	0.608760	-3.090128
H	3.958415	-0.844531	-2.506516
H	5.238303	-0.185710	-0.482057
H	-1.705217	1.478640	-0.545138
H	4.972477	-2.699929	1.852303
H	6.169515	-1.701187	1.022108
H	5.707866	-1.350928	2.689961
H	2.278667	-0.001748	1.805318
H	2.535251	-1.707237	2.177695
H	3.307463	-0.477818	3.153723
H	-2.112462	-0.963745	-2.218446
H	-2.992133	0.559937	-2.305297
H	-1.719071	-0.465688	2.825008
H	-1.201308	1.091104	2.173218
H	-0.249413	-0.348081	1.857843
H	-4.654418	-2.285873	1.270660
H	-3.365234	-2.010198	2.401453
H	-5.531710	-1.023796	3.206626
H	-5.616603	1.363685	2.936931
H	-4.350380	1.308397	1.600757

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	1.429276
O1	C10	1.337121
O2	C10	1.208703
O3	C18	1.212650
C4	C7	1.508742
C4	C5	1.488517
C4	C6	1.523929
C4	C8	1.509592
C5	H23	1.087740
C5	C6	1.517523
C5	C9	1.486295
C6	H24	1.084175
C6	C10	1.472744
C7	H26	1.087776
C7	H27	1.092026
C7	H25	1.091939
C8	H29	1.092240
C8	H28	1.091685
C8	H30	1.090256
C9	H31	1.086605
C9	C11	1.335563
C11	C13	1.497919
C11	C14	1.497602
C12	C15	1.521760
C12	H32	1.092547
C12	C16	1.509048
C13	H35	1.093303
C13	H33	1.093403
C13	H34	1.090047
C14	H36	1.088743
C14	H38	1.093083
C14	H37	1.093734
C15	H40	1.089984
C15	H39	1.093203
C15	C18	1.511179
C16	C17	1.342422
C16	C19	1.482043
C17	C20	1.490034
C17	C18	1.467324
C19	H42	1.092584
C19	H43	1.092768
C19	H41	1.088427
C20	H45	1.094401
C20	C21	1.501576
C20	H44	1.093919
C21	H46	1.085942
C21	C22	1.327183
C22	H48	1.083634
C22	H47	1.082657

Solvation input


CPCM Dielectric	-0.02874763Eh
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	-965.42807102	Eh
Nuclear Repulsion	1811.41645978	Eh
Electronic Energy	-2776.84453079	Eh
One Electron Energy	-4908.84558310	Eh
Two Electron Energy	2132.00105231	Eh
Potential Energy	-1926.41520288	Eh
Kinetic Energy	960.98713186	Eh
Virial Ratio	2.00462123
Dispersion correction	-0.023800995	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.36824	-18.36623	2.00201
y	-0.62517	0.19984	-0.42533
z	6.59079	-5.86571	0.72508
μ [Debye]			5.51909

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42807102	Eh
Final Single Point Energy	-965.45187201
CPCM Dielectric	-0.02874763	Eh
Nuclear Repulsion	1811.41645978	Eh
Dispersion correction	-0.023800995	Eh

Report data

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