Kinoprene_CONF103_octanol

Title:	Kinoprene_CONF103_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350291
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_CONF103_octanol
O	3.647888	-1.876725	1.256223
O	3.318075	-1.229267	-0.856373
C	-4.024257	0.099713	0.243170
C	-3.241201	1.178695	0.999997
C	-3.354358	2.584731	0.413166
C	-2.754310	2.748349	-0.984768
C	-1.291908	2.323232	-1.138091
C	-3.422671	-1.297809	0.482707
C	-5.499132	0.118343	0.625255
C	-0.838582	2.497730	-2.583535
C	-0.367756	3.080002	-0.191900
C	-2.100348	-1.439455	-0.188477
C	-0.929454	-1.559283	0.446372
C	0.380406	-1.570753	-0.199048
C	0.421649	-1.514286	-1.692740
C	1.457673	-1.617600	0.614941
C	2.862198	-1.549263	0.216675
C	5.055247	-1.805808	1.058953
C	5.531767	-0.428938	1.028854
C	5.933940	0.702328	1.030490
H	-3.955277	0.297541	-0.832781
H	-3.588556	1.195041	2.038968
H	-2.183922	0.904973	1.052724
H	-4.404936	2.890544	0.376965
H	-2.872839	3.286984	1.099697
H	-2.844993	3.800680	-1.278577
H	-3.356961	2.191152	-1.709595
H	-1.214362	1.256206	-0.899554
H	-4.109356	-2.048670	0.077274
H	-3.336761	-1.488545	1.556735
H	-6.078332	-0.584055	0.022596
H	-5.636530	-0.153829	1.674741
H	-5.938711	1.107479	0.482928
H	-1.462157	1.922669	-3.271631
H	0.192962	2.166999	-2.722632
H	-0.889426	3.545359	-2.892164
H	-0.610368	2.900683	0.856810
H	0.672349	2.779485	-0.335173
H	-0.424596	4.158657	-0.362437
H	-2.124017	-1.384404	-1.273280
H	-0.927810	-1.605100	1.531945
H	0.065648	-0.543254	-2.045921
H	-0.244657	-2.266683	-2.116746
H	1.412204	-1.674881	-2.101104
H	1.286036	-1.701771	1.682100
H	5.358754	-2.335038	0.152860
H	5.494255	-2.329648	1.908188
H	6.287148	1.709282	1.027465

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	1.343577
O1	C18	1.422886
O2	C17	1.208989
C3	H21	1.096159
C3	C8	1.540244
C3	C9	1.523677
C3	C4	1.533025
C4	C5	1.527780
C4	H22	1.095620
C4	H23	1.093409
C5	H25	1.093775
C5	H24	1.094781
C5	C6	1.530048
C6	C7	1.530638
C6	H26	1.096334
C6	H27	1.095003
C7	H28	1.096110
C7	C10	1.524881
C7	C11	1.523823
C8	H30	1.094211
C8	C12	1.489661
C8	H29	1.095310
C9	H33	1.091731
C9	H32	1.092875
C9	H31	1.091803
C10	H36	1.093327
C10	H35	1.092160
C10	H34	1.092253
C11	H38	1.092088
C11	H37	1.091242
C11	H39	1.093531
C12	C13	1.337305
C12	H40	1.086457
C13	H41	1.086541
C13	C14	1.460285
C14	C15	1.495328
C14	C16	1.351028
C15	H44	1.083398
C15	H43	1.090801
C15	H42	1.092875
C16	C17	1.461498
C16	H45	1.084146
C18	H47	1.090108
C18	H46	1.092339
C18	C19	1.457309
C19	C20	1.200628
C20	H48	1.067109

Solvation input


CPCM Dielectric	-0.02208949Eh
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	-853.24442831	Eh
Nuclear Repulsion	1535.50284513	Eh
Electronic Energy	-2388.74727344	Eh
One Electron Energy	-4205.47533608	Eh
Two Electron Energy	1816.72806264	Eh
Potential Energy	-1702.38923921	Eh
Kinetic Energy	849.14481090	Eh
Virial Ratio	2.00482794
Dispersion correction	-0.022539779	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.28308	32.06380	-1.21928
y	16.92711	-17.21374	-0.28663
z	-6.11671	6.59098	0.47426
μ [Debye]			3.40424

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24442831	Eh
Final Single Point Energy	-853.26696809
CPCM Dielectric	-0.02208949	Eh
Nuclear Repulsion	1535.50284513	Eh
Dispersion correction	-0.022539779	Eh

Report data

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