Kinoprene_CONF315_octanol

Title:	Kinoprene_CONF315_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350190
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_CONF315_octanol
O	3.319195	-1.433007	-0.852923
O	2.718918	-1.211218	1.286341
C	-4.425301	-0.157510	-0.486190
C	-3.533862	0.984277	-0.999850
C	-2.472671	1.526579	-0.041500
C	-1.487068	2.446324	-0.755276
C	-0.376808	3.021902	0.128055
C	-3.777984	-1.547907	-0.662914
C	-4.924204	0.070662	0.936345
C	0.601743	1.949390	0.598619
C	0.372121	4.126337	-0.610252
C	-2.522228	-1.737806	0.113499
C	-1.308551	-1.855257	-0.436544
C	-0.057397	-1.838678	0.312806
C	-0.130311	-1.938608	1.803810
C	1.076911	-1.671688	-0.402497
C	2.411366	-1.431130	0.137223
C	4.665256	-1.137206	-0.501226
C	4.848074	0.262010	-0.135411
C	5.024498	1.414656	0.151305
H	-5.308485	-0.177909	-1.133438
H	-3.045635	0.650436	-1.922490
H	-4.178147	1.817978	-1.297925
H	-2.955433	2.080963	0.769714
H	-1.932630	0.705806	0.432055
H	-2.046331	3.273791	-1.207031
H	-1.026757	1.903863	-1.590548
H	-0.845585	3.468818	1.013665
H	-3.584199	-1.713629	-1.725952
H	-4.509795	-2.301934	-0.351988
H	-4.117152	0.079588	1.670694
H	-5.448356	1.024793	1.021048
H	-5.625533	-0.711821	1.233698
H	1.384397	2.377981	1.228146
H	1.093639	1.470208	-0.252021
H	0.114532	1.167910	1.183638
H	0.854418	3.740178	-1.512172
H	-0.298748	4.932059	-0.915682
H	1.151923	4.567925	0.013731
H	-2.621103	-1.721052	1.194669
H	-1.221424	-1.852257	-1.519688
H	-0.858058	-2.695043	2.098781
H	-0.463523	-0.990710	2.234738
H	0.820068	-2.191815	2.259829
H	1.001723	-1.650106	-1.483697
H	5.253125	-1.366251	-1.390125
H	5.017782	-1.787546	0.302992
H	5.175369	2.437781	0.414805

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	1.343334
O1	C18	1.422346
O2	C17	1.209720
C3	H21	1.095153
C3	C8	1.543844
C3	C9	1.524655
C3	C4	1.536941
C4	H22	1.095938
C4	H23	1.094993
C4	C5	1.529265
C5	C6	1.525392
C5	H25	1.090673
C5	H24	1.094746
C6	H26	1.096157
C6	H27	1.097192
C6	C7	1.531091
C7	C10	1.526196
C7	C11	1.525047
C7	H28	1.097174
C8	H30	1.095801
C8	H29	1.093191
C8	C12	1.488557
C9	H31	1.091183
C9	H33	1.092044
C9	H32	1.091914
C10	H34	1.092036
C10	H36	1.091024
C10	H35	1.093236
C11	H37	1.093247
C11	H38	1.092035
C11	H39	1.091992
C12	H40	1.085811
C12	C13	1.337667
C13	H41	1.086647
C13	C14	1.458488
C14	C15	1.496127
C14	C16	1.351369
C15	H43	1.093270
C15	H44	1.084107
C15	H42	1.090329
C16	C17	1.459430
C16	H45	1.084026
C18	C19	1.457755
C18	H46	1.090043
C18	H47	1.092695
C19	C20	1.200802
C20	H48	1.067230

Solvation input


CPCM Dielectric	-0.02296743Eh
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	-853.24168823	Eh
Nuclear Repulsion	1572.95679269	Eh
Electronic Energy	-2426.19848092	Eh
One Electron Energy	-4280.77983267	Eh
Two Electron Energy	1854.58135175	Eh
Potential Energy	-1702.38883675	Eh
Kinetic Energy	849.14714852	Eh
Virial Ratio	2.00482194
Dispersion correction	-0.023997567	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.99541	24.78163	-1.21378
y	15.07581	-15.24084	-0.16502
z	0.96608	-1.55867	-0.59259
μ [Debye]			3.45876

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24168823	Eh
Final Single Point Energy	-853.2656858
CPCM Dielectric	-0.02296743	Eh
Nuclear Repulsion	1572.95679269	Eh
Dispersion correction	-0.023997567	Eh

Report data

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