Bioallethrin_CONF123_octanol

Title:	Bioallethrin_CONF123_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453930
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_CONF123_octanol
O	-0.571198	0.107488	1.016205
O	0.454447	-1.884247	0.979883
O	-5.083137	1.080333	1.102880
C	2.962620	-0.202385	1.816597
C	2.992487	-0.418443	0.335191
C	1.736429	0.138914	0.989547
C	3.688708	0.979063	2.415154
C	2.980564	-1.414107	2.715730
C	3.772574	0.426697	-0.585966
C	0.510351	-0.677638	0.998814
C	4.455092	-0.023646	-1.643233
C	-1.874531	-0.481056	0.978168
C	4.499604	-1.477564	-2.034859
C	5.248389	0.910200	-2.504609
C	-2.856490	0.376265	1.762707
C	-2.412801	-0.494364	-0.431197
C	-3.631048	0.064908	-0.504308
C	-4.017446	0.577616	0.815918
C	-1.638674	-1.096924	-1.542678
C	-4.502970	0.193903	-1.706607
C	-4.126596	1.301822	-2.648258
C	-3.098883	2.133326	-2.529899
H	2.905621	-1.460508	0.044516
H	1.562518	1.200558	0.853427
H	3.288359	1.207391	3.404926
H	4.751686	0.758409	2.532458
H	3.602066	1.883642	1.814460
H	2.425735	-1.230399	3.638423
H	2.569710	-2.304893	2.246229
H	4.011824	-1.640850	2.995129
H	3.791768	1.491953	-0.376696
H	-1.834312	-1.499929	1.370362
H	3.503841	-1.915861	-2.121472
H	5.051282	-2.078514	-1.308277
H	4.993851	-1.611200	-2.997356
H	6.303798	0.623924	-2.522510
H	5.187156	1.942889	-2.160518
H	4.904595	0.878338	-3.542154
H	-2.424879	1.351472	2.002381
H	-3.180086	-0.077637	2.699512
H	-2.209919	-1.128862	-2.468696
H	-0.728901	-0.522774	-1.737756
H	-1.323949	-2.112626	-1.295927
H	-5.540000	0.343754	-1.391145
H	-4.510898	-0.745650	-2.268206
H	-4.782432	1.399746	-3.508429
H	-2.915501	2.894740	-3.277584
H	-2.403293	2.093693	-1.699983

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	1.336590
O1	C12	1.430562
O2	C10	1.208052
O3	C18	1.212753
C4	C5	1.497377
C4	C8	1.508984
C4	C6	1.517907
C4	C7	1.510395
C5	H23	1.085328
C5	C6	1.522009
C5	C9	1.473543
C6	H24	1.084372
C6	C10	1.473129
C7	H27	1.089313
C7	H26	1.091957
C7	H25	1.091816
C8	H30	1.092233
C8	H28	1.092221
C8	H29	1.087535
C9	C11	1.336583
C9	H31	1.085787
C11	C14	1.497784
C11	C13	1.506396
C12	C16	1.508715
C12	H32	1.092491
C12	C15	1.521428
C13	H35	1.090201
C13	H34	1.092433
C13	H33	1.091398
C14	H37	1.090227
C14	H36	1.093692
C14	H38	1.093485
C15	C18	1.511546
C15	H39	1.093051
C15	H40	1.090112
C16	C19	1.482478
C16	C17	1.342481
C17	C18	1.468050
C17	C20	1.490775
C19	H42	1.093339
C19	H43	1.091599
C19	H41	1.088508
C20	C21	1.501948
C20	H44	1.094259
C20	H45	1.094631
C21	C22	1.327253
C21	H46	1.086096
C22	H48	1.083594
C22	H47	1.082780

Solvation input


CPCM Dielectric	-0.02837643Eh
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	-965.42836511	Eh
Nuclear Repulsion	1796.75650144	Eh
Electronic Energy	-2762.18486655	Eh
One Electron Energy	-4879.63882233	Eh
Two Electron Energy	2117.45395578	Eh
Potential Energy	-1926.41179451	Eh
Kinetic Energy	960.98342940	Eh
Virial Ratio	2.00462540
Dispersion correction	-0.022536670	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.22744	-23.31338	1.91406
y	-0.12455	-0.13626	-0.26081
z	-8.52870	7.74423	-0.78448
μ [Debye]			5.29954

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42836511	Eh
Final Single Point Energy	-965.45090178
CPCM Dielectric	-0.02837643	Eh
Nuclear Repulsion	1796.75650144	Eh
Dispersion correction	-0.022536670	Eh

Report data

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