Kinoprene_CONF220_octanol

Title:	Kinoprene_CONF220_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350227
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_CONF220_octanol
O	4.155252	-1.437869	1.663422
O	3.917172	-1.597355	-0.551015
C	-3.720611	-0.088693	0.223798
C	-3.132972	1.169768	0.869971
C	-3.558824	2.484861	0.217375
C	-2.891684	2.718443	-1.134207
C	-3.342673	3.979160	-1.874114
C	-2.890003	-1.334299	0.571250
C	-5.172641	-0.295846	0.637393
C	-3.038544	5.250388	-1.088631
C	-2.696404	4.037668	-3.254007
C	-1.534161	-1.307947	-0.046989
C	-0.383881	-1.360507	0.633219
C	0.950395	-1.343841	0.038699
C	1.046450	-1.196355	-1.446118
C	1.994758	-1.450207	0.889558
C	3.414941	-1.498829	0.544549
C	5.569623	-1.494940	1.515883
C	6.034966	-2.841651	1.210280
C	6.425613	-3.954170	0.983107
H	-3.693436	0.024360	-0.866381
H	-3.414637	1.175276	1.928765
H	-2.039085	1.121494	0.854564
H	-4.647975	2.517429	0.102433
H	-3.306756	3.304407	0.895503
H	-3.075214	1.856323	-1.783875
H	-1.804313	2.759831	-0.992945
H	-4.429248	3.918102	-2.012676
H	-3.421084	-2.218409	0.199843
H	-2.815261	-1.444443	1.657577
H	-5.621859	-1.139725	0.110025
H	-5.250397	-0.495988	1.709089
H	-5.784781	0.582140	0.423852
H	-3.317809	6.141132	-1.655355
H	-1.971288	5.327192	-0.863204
H	-3.578466	5.292099	-0.141634
H	-2.930068	3.149128	-3.844477
H	-3.036409	4.906811	-3.820912
H	-1.607800	4.102451	-3.176654
H	-1.518596	-1.233467	-1.131072
H	-0.424199	-1.435069	1.716577
H	2.063942	-1.089173	-1.801534
H	0.478946	-0.322547	-1.771615
H	0.604356	-2.061974	-1.944199
H	1.779646	-1.514088	1.950206
H	5.974155	-1.173292	2.475749
H	5.920651	-0.789944	0.758609
H	6.773637	-4.942521	0.779940

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	1.423190
O1	C17	1.343002
O2	C17	1.209216
C3	C8	1.536934
C3	H21	1.096362
C3	C9	1.523931
C3	C4	1.531856
C4	H23	1.095060
C4	C5	1.528627
C4	H22	1.095632
C5	H25	1.093184
C5	H24	1.095683
C5	C6	1.525257
C6	C7	1.529791
C6	H26	1.094990
C6	H27	1.097289
C7	H28	1.097075
C7	C11	1.524858
C7	C10	1.524959
C8	H30	1.094452
C8	H29	1.096194
C8	C12	1.490376
C9	H32	1.092994
C9	H31	1.091808
C9	H33	1.091409
C10	H34	1.092058
C10	H36	1.090898
C10	H35	1.093504
C11	H38	1.091968
C11	H37	1.092134
C11	H39	1.093270
C12	C13	1.337382
C12	H40	1.086750
C13	C14	1.460830
C13	H41	1.086669
C14	C15	1.495212
C14	C16	1.351284
C15	H43	1.091581
C15	H42	1.083097
C15	H44	1.092167
C16	C17	1.462298
C16	H45	1.084126
C18	C19	1.457247
C18	H47	1.092568
C18	H46	1.090159
C19	C20	1.200796
C20	H48	1.067350

Solvation input


CPCM Dielectric	-0.02211630Eh
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	-853.24636770	Eh
Nuclear Repulsion	1448.98897993	Eh
Electronic Energy	-2302.23534763	Eh
One Electron Energy	-4032.38615869	Eh
Two Electron Energy	1730.15081106	Eh
Potential Energy	-1702.38878251	Eh
Kinetic Energy	849.14241481	Eh
Virial Ratio	2.00483306
Dispersion correction	-0.019075964	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.39262	40.08990	-1.30272
y	25.05853	-24.71574	0.34279
z	-9.72326	10.19701	0.47374
μ [Debye]			3.62954

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.2463677	Eh
Final Single Point Energy	-853.26544366
CPCM Dielectric	-0.0221163	Eh
Nuclear Repulsion	1448.98897993	Eh
Dispersion correction	-0.019075964	Eh

Report data

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