Kinoprene_CONF303_octanol

Title:	Kinoprene_CONF303_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350197
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_CONF303_octanol
O	3.768474	-0.371097	0.293039
O	3.289855	-2.339881	-0.647371
C	-4.267638	-0.433005	0.041226
C	-3.622913	0.517209	-0.973000
C	-2.966503	1.764559	-0.389977
C	-2.209377	2.554062	-1.454000
C	-1.395406	3.748762	-0.945206
C	-3.261202	-0.972385	1.072351
C	-5.454038	0.198111	0.760604
C	-2.267790	4.804941	-0.275543
C	-0.256585	3.321140	-0.023588
C	-2.044021	-1.567512	0.452584
C	-0.805359	-1.105053	0.655460
C	0.415449	-1.643082	0.063748
C	0.288283	-2.831785	-0.833189
C	1.565201	-1.001148	0.368184
C	2.917374	-1.347289	-0.065728
C	5.144236	-0.552756	-0.019328
C	5.782887	-1.514439	0.870015
C	6.328038	-2.286507	1.610760
H	-4.642780	-1.291947	-0.527389
H	-2.871983	-0.037574	-1.545974
H	-4.384267	0.817943	-1.700930
H	-3.724386	2.399703	0.077527
H	-2.275988	1.477635	0.407617
H	-2.919379	2.905918	-2.210877
H	-1.528828	1.872297	-1.976654
H	-0.940921	4.211546	-1.828737
H	-3.767663	-1.740828	1.667114
H	-2.975056	-0.181377	1.770811
H	-6.194293	0.573925	0.051424
H	-5.956614	-0.526648	1.404572
H	-5.148760	1.034484	1.392786
H	-2.701136	4.441205	0.658663
H	-3.092099	5.115327	-0.921719
H	-1.688342	5.698648	-0.034540
H	-0.625068	2.919260	0.922676
H	0.368095	2.553351	-0.486360
H	0.390656	4.166615	0.218466
H	-2.208553	-2.414553	-0.208041
H	-0.675887	-0.252527	1.316657
H	-0.386753	-2.604313	-1.660502
H	-0.152427	-3.670325	-0.290650
H	1.232877	-3.159055	-1.249976
H	1.501560	-0.127153	1.006579
H	5.602659	0.428184	0.107957
H	5.282322	-0.847704	-1.062002
H	6.791609	-2.977499	2.279261

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	1.422425
O1	C17	1.343888
O2	C17	1.209252
C3	C4	1.532068
C3	H21	1.096283
C3	C9	1.524256
C3	C8	1.538526
C4	H23	1.095437
C4	H22	1.095436
C4	C5	1.525343
C5	C6	1.526008
C5	H24	1.093780
C5	H25	1.093294
C6	C7	1.532556
C6	H26	1.095796
C6	H27	1.095955
C7	H28	1.096062
C7	C11	1.526156
C7	C10	1.524800
C8	C12	1.489905
C8	H29	1.095788
C8	H30	1.093352
C9	H32	1.092041
C9	H31	1.091856
C9	H33	1.091956
C10	H34	1.092169
C10	H36	1.092041
C10	H35	1.092414
C11	H38	1.092650
C11	H39	1.091943
C11	H37	1.092109
C12	H40	1.086727
C12	C13	1.337651
C13	C14	1.459442
C13	H41	1.086621
C14	C16	1.351551
C14	C15	1.494551
C15	H44	1.083086
C15	H42	1.091725
C15	H43	1.091661
C16	H45	1.084189
C16	C17	1.461665
C18	H46	1.090228
C18	H47	1.092351
C18	C19	1.457272
C19	C20	1.200825
C20	H48	1.067362

Solvation input


CPCM Dielectric	-0.02199573Eh
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	-853.24513951	Eh
Nuclear Repulsion	1503.68719473	Eh
Electronic Energy	-2356.93233424	Eh
One Electron Energy	-4141.82948823	Eh
Two Electron Energy	1784.89715399	Eh
Potential Energy	-1702.39187729	Eh
Kinetic Energy	849.14673778	Eh
Virial Ratio	2.00482649
Dispersion correction	-0.020986759	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.40462	34.16555	-1.23907
y	19.70284	-19.05064	0.65220
z	-2.55211	2.70620	0.15410
μ [Debye]			3.58060

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24513951	Eh
Final Single Point Energy	-853.26612627
CPCM Dielectric	-0.02199573	Eh
Nuclear Repulsion	1503.68719473	Eh
Dispersion correction	-0.020986759	Eh

Report data

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