Kinoprene_CONF313_octanol

Title:	Kinoprene_CONF313_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350191
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_CONF313_octanol
O	3.837577	-0.423956	0.316825
O	3.320707	-2.380019	-0.628587
C	-4.240531	-0.435217	0.053108
C	-3.629604	0.520078	-0.977195
C	-3.002679	1.789874	-0.410502
C	-2.295680	2.604726	-1.489543
C	-1.531922	3.838922	-0.997437
C	-3.211821	-0.933281	1.082238
C	-5.438797	0.171690	0.773908
C	-2.447392	4.865617	-0.339129
C	-0.374315	3.470672	-0.073742
C	-1.996795	-1.530802	0.460809
C	-0.757029	-1.062193	0.642661
C	0.458252	-1.622133	0.059539
C	0.317236	-2.818717	-0.825265
C	1.617522	-0.998098	0.365117
C	2.966030	-1.378150	-0.052023
C	5.211624	-0.640797	0.018968
C	5.814046	-1.620559	0.913934
C	6.323173	-2.408169	1.663352
H	-4.596585	-1.311222	-0.501654
H	-2.868279	-0.020197	-1.550407
H	-4.404314	0.792923	-1.701994
H	-3.770918	2.399551	0.073785
H	-2.286181	1.525754	0.371784
H	-3.030635	2.919056	-2.239074
H	-1.591721	1.950912	-2.016792
H	-1.099723	4.310070	-1.887705
H	-3.698539	-1.693438	1.703648
H	-2.926653	-0.121221	1.756479
H	-6.194135	0.518065	0.065641
H	-5.916606	-0.558907	1.429961
H	-5.153296	1.024039	1.393897
H	-3.285799	5.131259	-0.987113
H	-1.906427	5.786736	-0.112251
H	-2.862845	4.497059	0.601306
H	0.284693	2.728889	-0.531157
H	0.233756	4.346718	0.161304
H	-0.723374	3.058993	0.875715
H	-2.163992	-2.393036	-0.179206
H	-0.621279	-0.195172	1.283801
H	1.256597	-3.154110	-1.247360
H	-0.364378	-2.596250	-1.648560
H	-0.121710	-3.650692	-0.270899
H	1.566172	-0.117412	0.995332
H	5.694169	0.327627	0.152640
H	5.353652	-0.938140	-1.022467
H	6.773678	-3.112476	2.326853

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	1.422584
O1	C17	1.343923
O2	C17	1.209117
C3	C4	1.532105
C3	H21	1.096321
C3	C9	1.524379
C3	C8	1.537992
C4	H23	1.095424
C4	H22	1.095484
C4	C5	1.525306
C5	C6	1.525831
C5	H24	1.093815
C5	H25	1.093206
C6	C7	1.532558
C6	H27	1.095912
C6	H26	1.095791
C7	H28	1.096063
C7	C11	1.526065
C7	C10	1.524978
C8	C12	1.489796
C8	H29	1.095848
C8	H30	1.093327
C9	H32	1.092007
C9	H31	1.091858
C9	H33	1.091969
C10	H36	1.092179
C10	H35	1.092052
C10	H34	1.092417
C11	H37	1.092594
C11	H38	1.091995
C11	H39	1.092149
C12	H40	1.086748
C12	C13	1.337791
C13	C14	1.459614
C13	H41	1.086837
C14	C16	1.351556
C14	C15	1.494850
C15	H42	1.083075
C15	H43	1.091743
C15	H44	1.091869
C16	H45	1.084166
C16	C17	1.461820
C18	H46	1.090212
C18	H47	1.092324
C18	C19	1.457330
C19	C20	1.200486
C20	H48	1.067350

Solvation input


CPCM Dielectric	-0.02201094Eh
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	-853.24539184	Eh
Nuclear Repulsion	1497.61726056	Eh
Electronic Energy	-2350.86265240	Eh
One Electron Energy	-4129.69243477	Eh
Two Electron Energy	1778.82978237	Eh
Potential Energy	-1702.39230745	Eh
Kinetic Energy	849.14691561	Eh
Virial Ratio	2.00482658
Dispersion correction	-0.020724259	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.04798	34.82780	-1.22018
y	20.22563	-19.56967	0.65595
z	-2.80079	2.95975	0.15896
μ [Debye]			3.54430

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24539184	Eh
Final Single Point Energy	-853.2661161
CPCM Dielectric	-0.02201094	Eh
Nuclear Repulsion	1497.61726056	Eh
Dispersion correction	-0.020724259	Eh

Report data

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