Kinoprene_CONF779_octanol

Title:	Kinoprene_CONF779_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350092
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_CONF779_octanol
O	4.166879	-2.611439	-0.902051
O	3.757069	-3.177588	1.218497
C	-2.425208	0.364735	-0.974213
C	-3.487751	1.453148	-1.152484
C	-3.211936	2.755364	-0.409019
C	-4.266565	3.818566	-0.694771
C	-3.983384	5.193351	-0.086523
C	-2.434744	-0.193723	0.448509
C	-2.643684	-0.746851	-1.996742
C	-5.043659	6.195403	-0.529757
C	-3.896821	5.148274	1.435067
C	-1.280940	-1.045593	0.867350
C	-0.116530	-1.187978	0.224729
C	1.011517	-1.985410	0.698647
C	0.849900	-2.737134	1.980626
C	2.117681	-1.986494	-0.078127
C	3.385940	-2.660060	0.190692
C	5.467470	-3.179532	-0.800006
C	6.361720	-2.364192	0.011516
C	7.106206	-1.682691	0.661980
H	-1.449860	0.827749	-1.166720
H	-3.572716	1.677035	-2.221367
H	-4.464983	1.055959	-0.851742
H	-3.158868	2.569720	0.667000
H	-2.225884	3.134446	-0.701425
H	-5.243100	3.465918	-0.340484
H	-4.364798	3.931997	-1.780348
H	-3.014669	5.536712	-0.470191
H	-3.356873	-0.767338	0.602299
H	-2.497970	0.621279	1.179836
H	-2.572173	-0.363883	-3.016556
H	-1.914842	-1.552575	-1.900867
H	-3.636319	-1.189945	-1.881843
H	-5.101917	6.263583	-1.618237
H	-4.832946	7.197278	-0.149924
H	-6.034076	5.909705	-0.165541
H	-3.739483	6.145999	1.850367
H	-4.819181	4.754207	1.870921
H	-3.074303	4.523509	1.786217
H	-1.428666	-1.560549	1.811799
H	0.042980	-0.671938	-0.716380
H	-0.053216	-3.347839	1.946581
H	0.729623	-2.043642	2.815247
H	1.686889	-3.386941	2.205405
H	2.083887	-1.429276	-1.007314
H	5.841737	-3.230920	-1.822395
H	5.426744	-4.200211	-0.413346
H	7.767790	-1.083621	1.246593

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	1.343993
O1	C18	1.422912
O2	C17	1.209113
C3	H21	1.096697
C3	C4	1.531477
C3	C9	1.526080
C3	C8	1.528432
C4	C5	1.524658
C4	H23	1.096899
C4	H22	1.095379
C5	C6	1.524564
C5	H24	1.093205
C5	H25	1.096131
C6	H27	1.095899
C6	C7	1.529768
C6	H26	1.097042
C7	C11	1.524717
C7	C10	1.524712
C7	H28	1.097045
C8	H30	1.096843
C8	H29	1.096817
C8	C12	1.494113
C9	H31	1.091695
C9	H33	1.093096
C9	H32	1.090685
C10	H35	1.091983
C10	H34	1.092168
C10	H36	1.093253
C11	H37	1.092101
C11	H39	1.090951
C11	H38	1.093620
C12	C13	1.337567
C12	H40	1.085811
C13	C14	1.460475
C13	H41	1.085093
C14	C16	1.351657
C14	C15	1.494884
C15	H44	1.083201
C15	H43	1.091783
C15	H42	1.090751
C16	H45	1.083985
C16	C17	1.460971
C18	C19	1.457062
C18	H46	1.089952
C18	H47	1.092223
C19	C20	1.200752
C20	H48	1.066935

Solvation input


CPCM Dielectric	-0.02251553Eh
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	-853.24578317	Eh
Nuclear Repulsion	1419.19535114	Eh
Electronic Energy	-2272.44113430	Eh
One Electron Energy	-3972.79633436	Eh
Two Electron Energy	1700.35520006	Eh
Potential Energy	-1702.38986802	Eh
Kinetic Energy	849.14408486	Eh
Virial Ratio	2.00483039
Dispersion correction	-0.018377871	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.09474	42.90079	-1.19395
y	30.44578	-29.90532	0.54045
z	-2.13429	1.59801	-0.53628
μ [Debye]			3.59932

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24578317	Eh
Final Single Point Energy	-853.26416104
CPCM Dielectric	-0.02251553	Eh
Nuclear Repulsion	1419.19535114	Eh
Dispersion correction	-0.018377871	Eh

Report data

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