Kinoprene_CONF343_octanol

Title:	Kinoprene_CONF343_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350184
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H28O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Kinoprene_CONF343_octanol
O	4.519465	-1.837924	0.965781
O	3.592622	-3.624953	0.000502
C	-2.775283	0.328547	-1.046850
C	-3.764966	1.490328	-0.941798
C	-3.232397	2.737074	-0.242339
C	-4.194890	3.914372	-0.350258
C	-3.678653	5.229040	0.237679
C	-2.369617	-0.196115	0.342375
C	-3.353419	-0.780012	-1.920004
C	-4.650502	6.362940	-0.070486
C	-3.433638	5.132514	1.739733
C	-1.357302	-1.290463	0.273411
C	-0.053890	-1.102635	0.507264
C	0.985448	-2.119372	0.378678
C	0.561117	-3.503378	0.005730
C	2.255480	-1.719581	0.608233
C	3.470803	-2.521523	0.477962
C	5.799182	-2.453544	0.878290
C	6.324908	-2.423385	-0.480487
C	6.771629	-2.380154	-1.593616
H	-1.866181	0.704205	-1.532447
H	-4.070474	1.765417	-1.957252
H	-4.675623	1.145925	-0.437252
H	-3.031907	2.519535	0.809627
H	-2.269738	3.015998	-0.686461
H	-5.143987	3.656217	0.135533
H	-4.432475	4.074813	-1.407852
H	-2.723488	5.462602	-0.248668
H	-3.267881	-0.558441	0.854601
H	-1.969188	0.624322	0.941321
H	-4.234077	-1.232242	-1.456411
H	-3.658819	-0.389020	-2.892340
H	-2.633937	-1.578453	-2.108028
H	-4.282811	7.320196	0.304620
H	-5.625201	6.183057	0.390909
H	-4.811844	6.472346	-1.145024
H	-4.346928	4.844665	2.267846
H	-2.665069	4.399702	1.989322
H	-3.107286	6.090771	2.149192
H	-1.719069	-2.272438	-0.013881
H	0.283667	-0.110066	0.793680
H	-0.208822	-3.856333	0.693927
H	1.374021	-4.218885	0.014405
H	0.117046	-3.509106	-0.991932
H	2.416067	-0.690325	0.908421
H	5.777086	-3.478175	1.255948
H	6.445860	-1.874717	1.537919
H	7.169275	-2.340599	-2.582675

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	C17	1.343491
O1	C18	1.422785
O2	C17	1.208456
C3	C8	1.539409
C3	C4	1.529785
C3	C9	1.524973
C3	H21	1.096991
C4	H23	1.096575
C4	C5	1.525532
C4	H22	1.095516
C5	C6	1.524490
C5	H24	1.092773
C5	H25	1.096246
C6	H27	1.095761
C6	C7	1.529877
C6	H26	1.097006
C7	H28	1.097007
C7	C10	1.524856
C7	C11	1.524964
C8	C12	1.492359
C8	H30	1.091878
C8	H29	1.095689
C9	H33	1.091107
C9	H32	1.091596
C9	H31	1.093156
C10	H34	1.091898
C10	H36	1.092077
C10	H35	1.093289
C11	H39	1.091979
C11	H38	1.090874
C11	H37	1.093553
C12	H40	1.085213
C12	C13	1.337479
C13	C14	1.459627
C13	H41	1.086817
C14	C16	1.351114
C14	C15	1.494864
C15	H42	1.091329
C15	H43	1.082977
C15	H44	1.092045
C16	H45	1.084098
C16	C17	1.461879
C18	H46	1.092237
C18	C19	1.457248
C18	H47	1.090112
C19	C20	1.200202
C20	H48	1.066736

Solvation input


CPCM Dielectric	-0.02205496Eh
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	-853.24695598	Eh
Nuclear Repulsion	1413.63989839	Eh
Electronic Energy	-2266.88685437	Eh
One Electron Energy	-3961.64987496	Eh
Two Electron Energy	1694.76302059	Eh
Potential Energy	-1702.40267773	Eh
Kinetic Energy	849.15572175	Eh
Virial Ratio	2.00481800
Dispersion correction	-0.018268398	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.29932	43.33934	-0.95998
y	29.95518	-29.09541	0.85977
z	-2.12165	2.42369	0.30204
μ [Debye]			3.36441

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24695598	Eh
Final Single Point Energy	-853.26522438
CPCM Dielectric	-0.02205496	Eh
Nuclear Repulsion	1413.63989839	Eh
Dispersion correction	-0.018268398	Eh

Report data

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