Kinoprene_CONF421_octanol

Title:	Kinoprene_CONF421_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350165
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_CONF421_octanol
O	3.912769	-3.057327	-0.486995
O	3.664398	-1.925597	1.420535
C	-3.164936	-0.122849	-0.927583
C	-3.069700	1.071898	0.022083
C	-3.078596	2.431786	-0.668107
C	-2.789445	3.571968	0.301880
C	-2.628288	4.948151	-0.345577
C	-3.008706	-1.459065	-0.176384
C	-4.463288	-0.129409	-1.725762
C	-3.897140	5.405946	-1.056564
C	-2.200676	5.975744	0.696497
C	-1.729956	-1.539149	0.592635
C	-0.587865	-2.001949	0.073262
C	0.708300	-1.991159	0.744141
C	0.752206	-1.518142	2.161834
C	1.769941	-2.405148	0.017820
C	3.171058	-2.415755	0.431784
C	5.313672	-3.132863	-0.249798
C	5.977740	-1.850146	-0.442808
C	6.541738	-0.804234	-0.615343
H	-2.328566	-0.056309	-1.634491
H	-3.888290	1.021966	0.750461
H	-2.143989	0.992781	0.601735
H	-2.323228	2.435469	-1.462777
H	-4.040803	2.595708	-1.159495
H	-1.870787	3.337958	0.851430
H	-3.585623	3.621473	1.054913
H	-1.828738	4.875031	-1.093154
H	-3.053381	-2.272971	-0.904987
H	-3.857771	-1.589391	0.501544
H	-5.333801	-0.143989	-1.065088
H	-4.551458	0.747123	-2.368511
H	-4.524803	-1.007804	-2.371486
H	-3.772749	6.404576	-1.480497
H	-4.742160	5.447179	-0.363794
H	-4.176219	4.742690	-1.876499
H	-1.271529	5.683452	1.190235
H	-2.037982	6.958127	0.248506
H	-2.961961	6.091454	1.472619
H	-1.742063	-1.149586	1.605211
H	-0.595155	-2.384989	-0.943947
H	0.009921	-2.051725	2.757448
H	0.496658	-0.457697	2.217112
H	1.719749	-1.652981	2.629747
H	1.587739	-2.758201	-0.990841
H	5.691024	-3.855786	-0.973195
H	5.527370	-3.524033	0.747670
H	7.020222	0.138494	-0.761700

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	1.422848
O1	C17	1.343840
O2	C17	1.208829
C3	C9	1.524090
C3	H21	1.097115
C3	C4	1.529168
C3	C8	1.540838
C4	C5	1.525037
C4	H23	1.095078
C4	H22	1.096867
C5	H24	1.096401
C5	H25	1.092783
C5	C6	1.524630
C6	C7	1.529396
C6	H27	1.097000
C6	H26	1.095764
C7	C11	1.524702
C7	C10	1.524816
C7	H28	1.097041
C8	H29	1.093298
C8	H30	1.094295
C8	C12	1.494324
C9	H31	1.092930
C9	H32	1.090508
C9	H33	1.091935
C10	H35	1.093476
C10	H34	1.091996
C10	H36	1.090911
C11	H38	1.091898
C11	H39	1.093302
C11	H37	1.092028
C12	H40	1.084996
C12	C13	1.337275
C13	C14	1.459534
C13	H41	1.086962
C14	C16	1.351300
C14	C15	1.495168
C15	H43	1.092201
C15	H44	1.083173
C15	H42	1.091079
C16	C17	1.461030
C16	H45	1.084085
C18	H46	1.090099
C18	H47	1.092531
C18	C19	1.457258
C19	C20	1.200747
C20	H48	1.067288

Solvation input


CPCM Dielectric	-0.02207614Eh
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	-853.24610625	Eh
Nuclear Repulsion	1434.80030285	Eh
Electronic Energy	-2288.04640910	Eh
One Electron Energy	-4004.06726639	Eh
Two Electron Energy	1716.02085729	Eh
Potential Energy	-1702.40009152	Eh
Kinetic Energy	849.15398527	Eh
Virial Ratio	2.00481906
Dispersion correction	-0.018502057	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.98910	38.79996	-1.18914
y	30.01059	-30.19299	-0.18239
z	-2.45152	1.90754	-0.54398
μ [Debye]			3.35597

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24610625	Eh
Final Single Point Energy	-853.26460831
CPCM Dielectric	-0.02207614	Eh
Nuclear Repulsion	1434.80030285	Eh
Dispersion correction	-0.018502057	Eh

Report data

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