Kinoprene_CONF38_octanol

Title:	Kinoprene_CONF38_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350175
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_CONF38_octanol
O	3.632810	-2.050564	1.241090
O	3.249837	-1.526726	-0.896763
C	-4.390884	-0.248454	0.203438
C	-3.870714	1.184041	0.363646
C	-2.717826	1.585348	-0.550814
C	-2.360364	3.061990	-0.428910
C	-1.204090	3.512109	-1.325052
C	-3.441017	-1.323057	0.757160
C	-5.747036	-0.386621	0.888751
C	-1.052542	5.028550	-1.278296
C	0.111276	2.836532	-0.950047
C	-2.151279	-1.474384	0.026340
C	-0.950791	-1.543320	0.612362
C	0.323032	-1.660976	-0.089262
C	0.291999	-1.723203	-1.582948
C	1.437028	-1.698693	0.674962
C	2.822859	-1.742140	0.214001
C	5.031830	-2.082415	0.983631
C	5.593511	-0.742994	0.863800
C	6.066009	0.358605	0.794151
H	-4.532086	-0.443745	-0.867162
H	-4.706580	1.867969	0.178118
H	-3.583075	1.344395	1.409719
H	-1.839748	0.978704	-0.328237
H	-2.985849	1.365590	-1.590703
H	-2.110893	3.293314	0.614051
H	-3.246882	3.660938	-0.666389
H	-1.448022	3.230505	-2.356972
H	-3.965542	-2.284886	0.695367
H	-3.255793	-1.142495	1.820724
H	-5.668871	-0.190481	1.961171
H	-6.472798	0.318268	0.479351
H	-6.159189	-1.390313	0.767766
H	-0.814644	5.371500	-0.267894
H	-1.970130	5.533404	-1.587795
H	-0.252218	5.372018	-1.937092
H	0.071831	1.752042	-1.064185
H	0.931072	3.193002	-1.577201
H	0.378736	3.047582	0.089022
H	-2.229500	-1.545568	-1.055100
H	-0.894287	-1.468505	1.694860
H	-0.380504	-2.516681	-1.912542
H	1.264257	-1.902183	-2.025968
H	-0.098428	-0.789480	-1.994061
H	1.313150	-1.690837	1.751967
H	5.261665	-2.672691	0.093559
H	5.473417	-2.593160	1.839668
H	6.481857	1.338530	0.718553

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	1.343896
O1	C18	1.422869
O2	C17	1.209343
C3	C4	1.532412
C3	H21	1.097388
C3	C8	1.537409
C3	C9	1.525743
C4	C5	1.525266
C4	H22	1.095833
C4	H23	1.096685
C5	C6	1.524176
C5	H25	1.096129
C5	H24	1.090219
C6	H27	1.095924
C6	H26	1.097048
C6	C7	1.530571
C7	H28	1.097116
C7	C10	1.524712
C7	C11	1.525523
C8	H29	1.097297
C8	H30	1.094568
C8	C12	1.490108
C9	H31	1.093007
C9	H33	1.091744
C9	H32	1.091424
C10	H35	1.092078
C10	H34	1.093217
C10	H36	1.092017
C11	H37	1.091193
C11	H38	1.091997
C11	H39	1.093500
C12	C13	1.337664
C12	H40	1.086599
C13	C14	1.459022
C13	H41	1.086550
C14	C15	1.495304
C14	C16	1.351461
C15	H42	1.091100
C15	H43	1.083322
C15	H44	1.092376
C16	C17	1.461130
C16	H45	1.084134
C18	H47	1.090256
C18	H46	1.092464
C18	C19	1.457358
C19	C20	1.200677
C20	H48	1.067191

Solvation input


CPCM Dielectric	-0.02228839Eh
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	-853.24539446	Eh
Nuclear Repulsion	1496.61269063	Eh
Electronic Energy	-2349.85808510	Eh
One Electron Energy	-4127.82809372	Eh
Two Electron Energy	1777.97000862	Eh
Potential Energy	-1702.39088436	Eh
Kinetic Energy	849.14548990	Eh
Virial Ratio	2.00482827
Dispersion correction	-0.020369327	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.12885	31.82021	-1.30864
y	19.75031	-20.02077	-0.27047
z	-5.03145	5.48941	0.45796
μ [Debye]			3.59053

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24539446	Eh
Final Single Point Energy	-853.26576379
CPCM Dielectric	-0.02228839	Eh
Nuclear Repulsion	1496.61269063	Eh
Dispersion correction	-0.020369327	Eh

Report data

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