Kinoprene_CONF521_octanol

Title:	Kinoprene_CONF521_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350138
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_CONF521_octanol
O	3.439826	-2.953602	0.440071
O	3.824710	-0.780835	0.773880
C	-3.395638	-0.860955	-1.095920
C	-2.842583	0.510539	-1.496652
C	-3.129514	1.653312	-0.528499
C	-2.512866	2.966253	-0.998913
C	-2.793438	4.172338	-0.100109
C	-2.839434	-1.358805	0.248090
C	-4.919493	-0.888471	-1.073503
C	-2.169415	4.018113	1.283084
C	-2.299649	5.454442	-0.761233
C	-1.349995	-1.358320	0.295262
C	-0.622844	-0.670168	1.179387
C	0.842097	-0.592714	1.199991
C	1.357830	0.727877	1.676773
C	1.583478	-1.654571	0.823490
C	3.038560	-1.695694	0.692133
C	4.834177	-3.165084	0.252302
C	5.304721	-2.642370	-1.024209
C	5.695751	-2.242978	-2.086997
H	-3.063983	-1.568998	-1.864612
H	-1.758587	0.430488	-1.632595
H	-3.244470	0.767773	-2.482658
H	-4.209875	1.787703	-0.412324
H	-2.745522	1.400479	0.463399
H	-2.883461	3.185014	-2.006685
H	-1.427096	2.842803	-1.098365
H	-3.880393	4.254342	0.024040
H	-3.196977	-2.383090	0.403750
H	-3.241325	-0.763436	1.072608
H	-5.328268	-0.245234	-0.291704
H	-5.336448	-0.554710	-2.025864
H	-5.292732	-1.897893	-0.888904
H	-1.084326	3.900623	1.212322
H	-2.559036	3.153074	1.821926
H	-2.363039	4.895786	1.903244
H	-2.766593	5.610657	-1.736010
H	-2.519126	6.331840	-0.149311
H	-1.217847	5.426092	-0.916329
H	-0.845752	-1.933167	-0.478399
H	-1.138157	-0.045333	1.904823
H	0.890784	0.968474	2.634672
H	1.052606	1.517081	0.984608
H	2.433390	0.773218	1.797207
H	1.074131	-2.580853	0.586270
H	4.969245	-4.246473	0.279794
H	5.415585	-2.739982	1.073675
H	6.038135	-1.879393	-3.029879

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	1.344203
O1	C18	1.422743
O2	C17	1.209000
C3	C9	1.524268
C3	C4	1.532140
C3	H21	1.096452
C3	C8	1.537394
C4	H22	1.095416
C4	C5	1.524985
C4	H23	1.095395
C5	H24	1.094869
C5	C6	1.524913
C5	H25	1.093269
C6	H26	1.095811
C6	C7	1.530101
C6	H27	1.097282
C7	H28	1.097091
C7	C10	1.525258
C7	C11	1.524698
C8	H29	1.096005
C8	H30	1.093531
C8	C12	1.490186
C9	H33	1.091933
C9	H32	1.091897
C9	H31	1.091815
C10	H35	1.091076
C10	H36	1.091970
C10	H34	1.093723
C11	H38	1.091992
C11	H37	1.092076
C11	H39	1.093231
C12	C13	1.335657
C12	H40	1.087778
C13	C14	1.467132
C13	H41	1.087301
C14	C15	1.495748
C14	C16	1.348680
C15	H42	1.092515
C15	H44	1.083231
C15	H43	1.093205
C16	C17	1.461578
C16	H45	1.083377
C18	H46	1.090138
C18	C19	1.457437
C18	H47	1.092429
C19	C20	1.200807
C20	H48	1.066980

Solvation input


CPCM Dielectric	-0.02224322Eh
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	-853.24348160	Eh
Nuclear Repulsion	1485.79507720	Eh
Electronic Energy	-2339.03855879	Eh
One Electron Energy	-4106.09138994	Eh
Two Electron Energy	1767.05283114	Eh
Potential Energy	-1702.38514697	Eh
Kinetic Energy	849.14166537	Eh
Virial Ratio	2.00483054
Dispersion correction	-0.020317606	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.04393	34.65328	-1.39065
y	25.15959	-25.60323	-0.44364
z	-2.49961	2.49732	-0.00229
μ [Debye]			3.71028

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.2434816	Eh
Final Single Point Energy	-853.2637992
CPCM Dielectric	-0.02224322	Eh
Nuclear Repulsion	1485.7950772	Eh
Dispersion correction	-0.020317606	Eh

Report data

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