Kinoprene_CONF86_octanol

Title:	Kinoprene_CONF86_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350084
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_CONF86_octanol
O	3.875576	-2.426637	1.578229
O	3.594101	-2.328622	-0.634245
C	-3.753566	-0.127918	0.006676
C	-2.872950	1.103979	0.221646
C	-3.305705	2.340692	-0.558444
C	-2.333017	3.501322	-0.381910
C	-2.719303	4.790360	-1.110141
C	-3.113657	-1.382604	0.624394
C	-5.156032	0.063188	0.571913
C	-1.751830	5.912250	-0.748649
C	-2.772067	4.604724	-2.622914
C	-1.812225	-1.740732	-0.006110
C	-0.647263	-1.814680	0.646405
C	0.645622	-2.111060	0.035947
C	0.671267	-2.398427	-1.431255
C	1.720422	-2.096383	0.854706
C	3.118266	-2.294125	0.476503
C	5.275802	-2.596579	1.389379
C	5.927424	-1.361802	0.971292
C	6.468229	-0.339346	0.650914
H	-3.840817	-0.299212	-1.073919
H	-2.835787	1.334272	1.293484
H	-1.844627	0.863741	-0.067706
H	-3.386621	2.075396	-1.617290
H	-4.304927	2.662141	-0.247396
H	-1.334701	3.191807	-0.715282
H	-2.237148	3.718286	0.687940
H	-3.719660	5.084711	-0.769297
H	-3.806796	-2.221096	0.490977
H	-2.989791	-1.244057	1.703037
H	-5.123530	0.248177	1.648761
H	-5.673490	0.904623	0.109479
H	-5.773032	-0.822772	0.409120
H	-0.733609	5.672555	-1.066262
H	-1.725998	6.089787	0.328558
H	-2.030501	6.852492	-1.229067
H	-3.524640	3.875971	-2.926975
H	-3.013300	5.542697	-3.127451
H	-1.808186	4.263262	-3.010530
H	-1.847998	-1.931144	-1.075479
H	-0.636173	-1.611746	1.713851
H	1.643728	-2.710868	-1.791482
H	0.371009	-1.512945	-1.995756
H	-0.048051	-3.182839	-1.671583
H	1.552688	-1.910607	1.909521
H	5.487453	-3.398292	0.678133
H	5.663132	-2.907771	2.359622
H	6.947298	0.569653	0.363198

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	1.343457
O1	C18	1.423087
O2	C17	1.208871
C3	C4	1.529466
C3	H21	1.097561
C3	C8	1.537952
C3	C9	1.524115
C4	H22	1.096929
C4	H23	1.094937
C4	C5	1.524886
C5	C6	1.524581
C5	H25	1.094772
C5	H24	1.094570
C6	C7	1.530084
C6	H27	1.095830
C6	H26	1.097074
C7	H28	1.097056
C7	C11	1.525033
C7	C10	1.524899
C8	C12	1.489804
C8	H29	1.096043
C8	H30	1.094536
C9	H33	1.091841
C9	H31	1.093105
C9	H32	1.090697
C10	H35	1.092045
C10	H34	1.093209
C10	H36	1.092023
C11	H38	1.092037
C11	H37	1.090825
C11	H39	1.093576
C12	C13	1.337303
C12	H40	1.086778
C13	H41	1.086621
C13	C14	1.460155
C14	C15	1.495299
C14	C16	1.351213
C15	H42	1.083080
C15	H44	1.091090
C15	H43	1.092197
C16	H45	1.084104
C16	C17	1.461543
C18	H47	1.090063
C18	H46	1.092433
C18	C19	1.457423
C19	C20	1.200220
C20	H48	1.067036

Solvation input


CPCM Dielectric	-0.02213460Eh
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	-853.24796913	Eh
Nuclear Repulsion	1438.20333096	Eh
Electronic Energy	-2291.45130009	Eh
One Electron Energy	-4010.94276750	Eh
Two Electron Energy	1719.49146741	Eh
Potential Energy	-1702.39827048	Eh
Kinetic Energy	849.15030135	Eh
Virial Ratio	2.00482561
Dispersion correction	-0.018431778	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.10846	36.79418	-1.31427
y	27.12781	-27.14514	-0.01732
z	-8.27400	8.77427	0.50027
μ [Debye]			3.57471

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24796913	Eh
Final Single Point Energy	-853.26640091
CPCM Dielectric	-0.0221346	Eh
Nuclear Repulsion	1438.20333096	Eh
Dispersion correction	-0.018431778	Eh

Report data

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