Kinoprene_CONF21_octanol

Title:	Kinoprene_CONF21_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350231
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_CONF21_octanol
O	3.309454	-1.398376	1.230723
O	2.898630	-1.405463	-0.963223
C	-4.390088	-0.080988	0.078815
C	-3.521028	1.114616	0.496210
C	-2.438043	1.525045	-0.498625
C	-1.559371	2.651824	0.034313
C	-0.359469	3.009537	-0.847398
C	-3.762889	-1.434581	0.469236
C	-5.777761	0.016015	0.704426
C	0.268679	4.319657	-0.383870
C	0.689408	1.900730	-0.864945
C	-2.446504	-1.693644	-0.173686
C	-1.281630	-1.757982	0.480396
C	0.024897	-1.837505	-0.162780
C	0.063838	-2.100132	-1.635009
C	1.103725	-1.612306	0.619379
C	2.486429	-1.475919	0.171724
C	4.693640	-1.208129	0.962177
C	4.982651	0.136337	0.479201
C	5.236074	1.247707	0.101354
H	-4.509446	-0.062746	-1.011377
H	-4.169523	1.981049	0.665479
H	-3.061787	0.898410	1.468434
H	-1.819428	0.663951	-0.753130
H	-2.910552	1.844092	-1.434017
H	-1.190699	2.385542	1.032689
H	-2.179632	3.544528	0.173536
H	-0.721184	3.154277	-1.873015
H	-4.458929	-2.227539	0.174421
H	-3.668191	-1.482229	1.558331
H	-5.717650	0.038081	1.795498
H	-6.293135	0.923819	0.386077
H	-6.405179	-0.833490	0.427269
H	0.630607	4.241030	0.644848
H	-0.449028	5.142206	-0.416305
H	1.118756	4.601826	-1.008481
H	0.296802	0.962245	-1.258176
H	1.544432	2.174825	-1.486471
H	1.067803	1.705658	0.142269
H	-2.463354	-1.781333	-1.256406
H	-1.280416	-1.643873	1.560836
H	-0.623072	-2.906165	-1.893604
H	1.049815	-2.369329	-1.994421
H	-0.262308	-1.215904	-2.188118
H	0.944366	-1.467135	1.681772
H	5.067985	-1.953330	0.256412
H	5.198638	-1.375050	1.913701
H	5.447697	2.234074	-0.246743

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	1.422773
O1	C17	1.343452
O2	C17	1.209536
C3	H21	1.096858
C3	C9	1.525266
C3	C8	1.542083
C3	C4	1.535888
C4	H23	1.096753
C4	H22	1.095401
C4	C5	1.526763
C5	H24	1.090385
C5	H25	1.095451
C5	C6	1.525031
C6	H27	1.095914
C6	H26	1.097078
C6	C7	1.531384
C7	C10	1.525071
C7	C11	1.526402
C7	H28	1.097122
C8	H30	1.094242
C8	H29	1.095523
C8	C12	1.487727
C9	H31	1.092949
C9	H33	1.091846
C9	H32	1.091359
C10	H35	1.092127
C10	H34	1.093359
C10	H36	1.091966
C11	H38	1.092011
C11	H37	1.090653
C11	H39	1.093488
C12	H40	1.086396
C12	C13	1.337495
C13	H41	1.086450
C13	C14	1.458428
C14	C15	1.495977
C14	C16	1.351428
C15	H43	1.083418
C15	H44	1.092776
C15	H42	1.090140
C16	C17	1.459749
C16	H45	1.084043
C18	C19	1.457526
C18	H47	1.090084
C18	H46	1.092503
C19	C20	1.200889
C20	H48	1.067181

Solvation input


CPCM Dielectric	-0.02280951Eh
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	-853.24393970	Eh
Nuclear Repulsion	1553.31569229	Eh
Electronic Energy	-2406.55963199	Eh
One Electron Energy	-4241.43201542	Eh
Two Electron Energy	1834.87238342	Eh
Potential Energy	-1702.39409289	Eh
Kinetic Energy	849.15015319	Eh
Virial Ratio	2.00482104
Dispersion correction	-0.022885988	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.62958	26.39024	-1.23934
y	15.58603	-15.70017	-0.11414
z	-2.91373	3.36335	0.44961
μ [Debye]			3.36358

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.2439397	Eh
Final Single Point Energy	-853.26682569
CPCM Dielectric	-0.02280951	Eh
Nuclear Repulsion	1553.31569229	Eh
Dispersion correction	-0.022885988	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License