Kinoprene_CONF121_octanol

Title:	Kinoprene_CONF121_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350278
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_CONF121_octanol
O	3.524247	-1.608524	1.393760
O	3.160365	-1.487363	-0.804767
C	-4.395739	-0.157660	0.119553
C	-3.747526	1.199687	0.418944
C	-2.608397	1.611828	-0.508505
C	-2.038796	2.982124	-0.152363
C	-0.728396	3.348836	-0.858766
C	-3.568899	-1.351527	0.631447
C	-5.790830	-0.220900	0.733695
C	0.435088	2.472250	-0.403857
C	-0.862270	3.325034	-2.377582
C	-2.246520	-1.520743	-0.031179
C	-1.070611	-1.564046	0.605345
C	0.229997	-1.651016	-0.050499
C	0.247926	-1.781084	-1.540357
C	1.321413	-1.576546	0.744145
C	2.718813	-1.556907	0.318978
C	4.926268	-1.555891	1.156047
C	5.369283	-0.226763	0.755136
C	5.742267	0.869515	0.438236
H	-4.500348	-0.260269	-0.967744
H	-4.522950	1.972344	0.368827
H	-3.395374	1.202842	1.457660
H	-1.812649	0.867463	-0.471630
H	-2.973371	1.615142	-1.540479
H	-1.870324	3.027319	0.929597
H	-2.789435	3.749948	-0.369692
H	-0.492500	4.378068	-0.565044
H	-4.153388	-2.261433	0.449227
H	-3.444042	-1.272369	1.715893
H	-5.750848	-0.094091	1.818577
H	-6.433801	0.565987	0.335584
H	-6.278179	-1.177039	0.532512
H	1.379155	2.818778	-0.829287
H	0.310008	1.431121	-0.711135
H	0.544146	2.482084	0.682971
H	0.041435	3.705601	-2.858105
H	-1.023570	2.312208	-2.753717
H	-1.697701	3.940412	-2.719029
H	-2.276341	-1.601394	-1.114239
H	-1.057974	-1.471963	1.687845
H	-0.408656	-2.592439	-1.857388
H	1.235251	-1.971143	-1.942487
H	-0.133222	-0.867828	-2.003898
H	1.166288	-1.504577	1.814629
H	5.232806	-2.297102	0.414227
H	5.391273	-1.829095	2.103374
H	6.072214	1.845293	0.159700

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	1.423004
O1	C17	1.344078
O2	C17	1.209383
C3	H21	1.097126
C3	C8	1.539811
C3	C9	1.525598
C3	C4	1.533690
C4	H23	1.096792
C4	H22	1.095807
C4	C5	1.525659
C5	H24	1.090254
C5	H25	1.094617
C5	C6	1.526104
C6	H27	1.095557
C6	H26	1.095930
C6	C7	1.533177
C7	C11	1.524890
C7	H28	1.096010
C7	C10	1.526119
C8	H30	1.094476
C8	H29	1.096704
C8	C12	1.488756
C9	H32	1.091373
C9	H31	1.093000
C9	H33	1.091872
C10	H36	1.092330
C10	H34	1.091941
C10	H35	1.092710
C11	H37	1.091978
C11	H39	1.092347
C11	H38	1.092388
C12	C13	1.337834
C12	H40	1.086468
C13	H41	1.086483
C13	C14	1.459204
C14	C15	1.495632
C14	C16	1.352107
C15	H43	1.082886
C15	H42	1.090828
C15	H44	1.092786
C16	H45	1.084057
C16	C17	1.460780
C18	H46	1.092546
C18	H47	1.090091
C18	C19	1.457248
C19	C20	1.200570
C20	H48	1.067047

Solvation input


CPCM Dielectric	-0.02236170Eh
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	-853.24340063	Eh
Nuclear Repulsion	1530.90173016	Eh
Electronic Energy	-2384.14513080	Eh
One Electron Energy	-4196.49141592	Eh
Two Electron Energy	1812.34628512	Eh
Potential Energy	-1702.39151488	Eh
Kinetic Energy	849.14811425	Eh
Virial Ratio	2.00482282
Dispersion correction	-0.021854326	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.47915	30.19920	-1.27995
y	15.72041	-15.80463	-0.08423
z	-6.13613	6.64240	0.50628
μ [Debye]			3.50519

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24340063	Eh
Final Single Point Energy	-853.26525496
CPCM Dielectric	-0.0223617	Eh
Nuclear Repulsion	1530.90173016	Eh
Dispersion correction	-0.021854326	Eh

Report data

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