Bioallethrin_CONF2_octanol

Title:	Bioallethrin_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453953
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_CONF2_octanol
O	-0.379776	0.351710	1.675360
O	-0.126238	0.076818	-0.529488
O	-3.935204	2.320837	-0.753798
C	2.395544	-1.547304	0.449248
C	2.804651	-0.222155	-0.116843
C	1.723550	-0.276529	0.946037
C	3.291276	-2.242953	1.446097
C	1.656852	-2.510134	-0.447554
C	4.094118	0.427165	0.188060
C	0.334422	0.059072	0.587205
C	4.869120	1.052254	-0.703720
C	-1.766528	0.671314	1.553984
C	4.524338	1.173497	-2.163221
C	6.148154	1.714059	-0.290551
C	-2.107148	1.953059	0.799763
C	-2.601997	-0.403410	0.905202
C	-3.512480	0.120051	0.069185
C	-3.282743	1.562099	-0.067690
C	-2.415941	-1.828401	1.267125
C	-4.600894	-0.577091	-0.672520
C	-4.223482	-1.068690	-2.039147
C	-3.015138	-1.034000	-2.586504
H	2.420059	-0.035981	-1.114300
H	2.013303	0.024720	1.946757
H	4.092602	-2.778838	0.932802
H	3.752884	-1.558132	2.156523
H	2.722488	-2.975431	2.022386
H	2.373678	-3.172901	-0.936990
H	0.972494	-3.139521	0.126325
H	1.085082	-2.018227	-1.231449
H	4.420477	0.402271	1.223411
H	-2.081605	0.755083	2.596845
H	5.414923	1.371027	-2.760262
H	3.837215	2.004156	-2.341659
H	4.057472	0.275991	-2.567022
H	6.326881	1.639740	0.782307
H	6.144090	2.774392	-0.558729
H	7.004146	1.271411	-0.807237
H	-1.289253	2.314809	0.174609
H	-2.382596	2.770483	1.467679
H	-3.252470	-2.445666	0.943299
H	-1.515485	-2.230120	0.794423
H	-2.288735	-1.951206	2.344248
H	-5.457893	0.096261	-0.772702
H	-4.973414	-1.425497	-0.090164
H	-5.044457	-1.499552	-2.604923
H	-2.848484	-1.426526	-3.581825
H	-2.153194	-0.618828	-2.079313

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	1.334090
O1	C12	1.428272
O2	C10	1.208108
O3	C18	1.213315
C4	C7	1.509957
C4	C6	1.520935
C4	C5	1.497948
C4	C8	1.508960
C5	H23	1.085123
C5	C6	1.517053
C5	C9	1.475570
C6	H24	1.084504
C6	C10	1.473453
C7	H26	1.089388
C7	H25	1.092139
C7	H27	1.091858
C8	H29	1.092617
C8	H28	1.092084
C8	H30	1.087835
C9	C11	1.336651
C9	H31	1.085855
C11	C14	1.498206
C11	C13	1.504566
C12	H32	1.092634
C12	C15	1.525694
C12	C16	1.507965
C13	H33	1.090237
C13	H34	1.092690
C13	H35	1.089282
C14	H37	1.093728
C14	H36	1.090179
C14	H38	1.093446
C15	H39	1.091161
C15	H40	1.090947
C15	C18	1.512398
C16	C19	1.481960
C16	C17	1.342354
C17	C18	1.466634
C17	C20	1.490228
C19	H43	1.091539
C19	H42	1.093456
C19	H41	1.088880
C20	H45	1.094396
C20	C21	1.500593
C20	H44	1.094480
C21	C22	1.326988
C21	H46	1.086160
C22	H48	1.082847
C22	H47	1.082827

Solvation input


CPCM Dielectric	-0.03086767Eh
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	-965.42634021	Eh
Nuclear Repulsion	1835.44946806	Eh
Electronic Energy	-2800.87580827	Eh
One Electron Energy	-4957.69000426	Eh
Two Electron Energy	2156.81419598	Eh
Potential Energy	-1926.41910046	Eh
Kinetic Energy	960.99276024	Eh
Virial Ratio	2.00461354
Dispersion correction	-0.024139876	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.49205	-20.12419	1.36786
y	-10.54084	8.93062	-1.61022
z	-3.02219	4.99523	1.97303
μ [Debye]			7.34782

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42634021	Eh
Final Single Point Energy	-965.45048009
CPCM Dielectric	-0.03086767	Eh
Nuclear Repulsion	1835.44946806	Eh
Dispersion correction	-0.024139876	Eh

Report data

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