Kinoprene_CONF284_octanol

Title:	Kinoprene_CONF284_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350206
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_CONF284_octanol
O	3.912527	-2.833572	1.046073
O	3.947940	-0.908570	-0.087264
C	-3.536351	0.117328	1.056880
C	-3.508245	1.459409	0.321489
C	-4.242037	1.470081	-1.014179
C	-4.350524	2.855516	-1.647471
C	-3.024813	3.547497	-1.975353
C	-2.935552	-1.042642	0.237281
C	-2.852602	0.236047	2.413598
C	-2.148148	2.701507	-2.892081
C	-3.287702	4.913695	-2.599666
C	-1.528717	-0.796868	-0.190891
C	-0.466569	-1.430778	0.317855
C	0.923760	-1.172034	-0.046447
C	1.185970	-0.139054	-1.095682
C	1.864976	-1.897017	0.596378
C	3.315695	-1.786123	0.452866
C	5.335376	-2.865628	1.037710
C	5.897667	-1.936554	2.009674
C	6.366693	-1.194227	2.829019
H	-4.586263	-0.144916	1.232166
H	-3.959862	2.213999	0.975357
H	-2.468001	1.774635	0.185057
H	-3.763112	0.782538	-1.717240
H	-5.254505	1.080124	-0.864509
H	-4.930064	3.504818	-0.981742
H	-4.935787	2.773666	-2.570777
H	-2.476145	3.712165	-1.041061
H	-3.552153	-1.211470	-0.650480
H	-2.990564	-1.957699	0.832832
H	-2.891651	-0.704635	2.966747
H	-1.801488	0.515662	2.314059
H	-3.334417	0.997994	3.029428
H	-1.841477	1.764463	-2.423292
H	-1.235499	3.234647	-3.166635
H	-2.672322	2.449307	-3.818045
H	-3.893938	5.544080	-1.945461
H	-2.357012	5.449017	-2.798542
H	-3.820327	4.818274	-3.549542
H	-1.385370	-0.038895	-0.955612
H	-0.627812	-2.188105	1.080441
H	2.231824	-0.055553	-1.364420
H	0.845274	0.841966	-0.757775
H	0.621143	-0.372947	-1.999742
H	1.532026	-2.647240	1.304761
H	5.734328	-2.664947	0.041020
H	5.606558	-3.888254	1.300733
H	6.781975	-0.542811	3.565159

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	1.343597
O1	C18	1.423235
O2	C17	1.208956
C3	H21	1.096272
C3	C9	1.523906
C3	C4	1.530611
C3	C8	1.542152
C4	H23	1.095486
C4	C5	1.523999
C4	H22	1.095859
C5	H25	1.095244
C5	H24	1.093791
C5	C6	1.527173
C6	C7	1.530965
C6	H26	1.095744
C6	H27	1.096233
C7	C10	1.524674
C7	H28	1.095926
C7	C11	1.524918
C8	H30	1.093177
C8	H29	1.093992
C8	C12	1.490946
C9	H33	1.091767
C9	H31	1.091962
C9	H32	1.092215
C10	H35	1.092038
C10	H34	1.091724
C10	H36	1.093514
C11	H38	1.091927
C11	H39	1.093188
C11	H37	1.092196
C12	H40	1.086218
C12	C13	1.337469
C13	C14	1.460370
C13	H41	1.086775
C14	C15	1.495559
C14	C16	1.350819
C15	H44	1.091357
C15	H42	1.083053
C15	H43	1.092088
C16	C17	1.462012
C16	H45	1.084203
C18	H46	1.092166
C18	H47	1.090176
C18	C19	1.457417
C19	C20	1.200983
C20	H48	1.067101

Solvation input


CPCM Dielectric	-0.02230786Eh
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	-853.24588721	Eh
Nuclear Repulsion	1473.66596518	Eh
Electronic Energy	-2326.91185239	Eh
One Electron Energy	-4081.61464922	Eh
Two Electron Energy	1754.70279683	Eh
Potential Energy	-1702.38875981	Eh
Kinetic Energy	849.14287259	Eh
Virial Ratio	2.00483195
Dispersion correction	-0.020666043	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.75053	37.41247	-1.33806
y	23.25715	-23.63923	-0.38208
z	-11.14884	11.22846	0.07962
μ [Debye]			3.54281

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24588721	Eh
Final Single Point Energy	-853.26655326
CPCM Dielectric	-0.02230786	Eh
Nuclear Repulsion	1473.66596518	Eh
Dispersion correction	-0.020666043	Eh

Report data

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