Kinoprene_CONF401_octanol

Title:	Kinoprene_CONF401_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350168
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_CONF401_octanol
O	3.963491	-3.176196	-0.385043
O	3.748009	-1.874724	1.414848
C	-3.127923	-0.100601	-0.935621
C	-3.088403	1.104456	0.005223
C	-3.150694	2.458643	-0.694202
C	-2.927824	3.616773	0.272280
C	-2.838337	4.997966	-0.379054
C	-2.930795	-1.424948	-0.172903
C	-4.418080	-0.162420	-1.744940
C	-4.131885	5.391238	-1.084336
C	-2.457648	6.048142	0.658674
C	-1.646188	-1.467722	0.588242
C	-0.511889	-1.972330	0.090770
C	0.787626	-1.937687	0.755092
C	0.845162	-1.365318	2.135432
C	1.838285	-2.426684	0.060296
C	3.239745	-2.439333	0.474262
C	5.363766	-3.259730	-0.146569
C	6.050194	-2.009966	-0.449410
C	6.627494	-0.991501	-0.715327
H	-2.288678	-0.008162	-1.636227
H	-3.909682	1.025622	0.728132
H	-2.164924	1.069035	0.592612
H	-2.386056	2.492614	-1.479210
H	-4.112823	2.575172	-1.199020
H	-2.000767	3.434016	0.827220
H	-3.729225	3.626547	1.021332
H	-2.039667	4.963100	-1.130308
H	-2.960230	-2.247460	-0.892524
H	-3.772038	-1.569264	0.512499
H	-5.293184	-0.210038	-1.091800
H	-4.536289	0.707567	-2.391748
H	-4.438605	-1.044663	-2.388075
H	-4.384780	4.711010	-1.898833
H	-4.057368	6.392300	-1.514309
H	-4.973226	5.396475	-0.385810
H	-1.510958	5.806020	1.146360
H	-2.349705	7.037088	0.208443
H	-3.218633	6.125123	1.439936
H	-1.648358	-1.020611	1.576972
H	-0.529428	-2.416452	-0.901368
H	0.116909	-1.864727	2.777425
H	0.576117	-0.306464	2.119831
H	1.820510	-1.455558	2.598175
H	1.646265	-2.849571	-0.919473
H	5.723557	-4.048707	-0.807410
H	5.574246	-3.569524	0.879936
H	7.141238	-0.084304	-0.947195

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	C18	1.422891
O1	C17	1.343570
O2	C17	1.209057
C3	C9	1.524245
C3	H21	1.097144
C3	C4	1.529350
C3	C8	1.540939
C4	H23	1.095031
C4	C5	1.525417
C4	H22	1.096956
C5	H24	1.096386
C5	H25	1.092755
C5	C6	1.524803
C6	C7	1.529686
C6	H27	1.097004
C6	H26	1.095807
C7	C11	1.524688
C7	C10	1.524910
C7	H28	1.097029
C8	H29	1.093273
C8	H30	1.094666
C8	C12	1.493783
C9	H31	1.093008
C9	H32	1.090510
C9	H33	1.091969
C10	H35	1.092042
C10	H36	1.093536
C10	H34	1.090904
C11	H38	1.091959
C11	H39	1.093341
C11	H37	1.092100
C12	H40	1.085127
C12	C13	1.337439
C13	C14	1.459885
C13	H41	1.087148
C14	C16	1.351201
C14	C15	1.495411
C15	H43	1.092612
C15	H44	1.083318
C15	H42	1.091749
C16	C17	1.461375
C16	H45	1.084275
C18	H47	1.092697
C18	C19	1.457671
C18	H46	1.090250
C19	C20	1.200524
C20	H48	1.068037

Solvation input


CPCM Dielectric	-0.02212555Eh
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	-853.24634946	Eh
Nuclear Repulsion	1430.33124930	Eh
Electronic Energy	-2283.57759875	Eh
One Electron Energy	-3995.12531021	Eh
Two Electron Energy	1711.54771145	Eh
Potential Energy	-1702.39060497	Eh
Kinetic Energy	849.14425551	Eh
Virial Ratio	2.00483086
Dispersion correction	-0.018428880	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.03438	39.84787	-1.18651
y	30.48915	-30.70314	-0.21399
z	-2.74411	2.23277	-0.51134
μ [Debye]			3.32876

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24634946	Eh
Final Single Point Energy	-853.26477834
CPCM Dielectric	-0.02212555	Eh
Nuclear Repulsion	1430.3312493	Eh
Dispersion correction	-0.018428880	Eh

Report data

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