Kinoprene_CONF143_octanol

Title:	Kinoprene_CONF143_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350260
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_CONF143_octanol
O	3.628010	-1.310782	1.264327
O	3.173546	-2.258845	-0.705593
C	-4.282719	-0.376959	-0.332536
C	-3.456186	0.690499	-1.056953
C	-2.860924	1.782205	-0.174616
C	-2.000466	2.753112	-0.975752
C	-1.378283	3.891758	-0.165365
C	-3.471907	-1.138084	0.730711
C	-5.551276	0.194630	0.289758
C	-0.398805	3.380457	0.886064
C	-0.688997	4.885660	-1.093616
C	-2.204536	-1.709062	0.194653
C	-0.988104	-1.402512	0.659132
C	0.275335	-1.900269	0.123308
C	0.213624	-2.877602	-1.005899
C	1.404914	-1.437457	0.702309
C	2.781628	-1.735977	0.311607
C	5.019720	-1.488834	1.027832
C	5.530445	-0.547902	0.039402
C	5.965404	0.238379	-0.756878
H	-4.586858	-1.107001	-1.091764
H	-2.642030	0.199356	-1.600953
H	-4.085962	1.152461	-1.824859
H	-3.657938	2.339170	0.328569
H	-2.260941	1.326588	0.617523
H	-2.611255	3.183763	-1.777308
H	-1.198034	2.196563	-1.475658
H	-2.188238	4.420115	0.352728
H	-4.096779	-1.954629	1.109968
H	-3.259695	-0.489258	1.584836
H	-5.329483	0.893662	1.098648
H	-6.150240	0.727737	-0.451365
H	-6.177417	-0.595946	0.708422
H	0.402424	2.795894	0.425177
H	-0.881628	2.745523	1.630376
H	0.068138	4.207166	1.425536
H	0.129176	4.411227	-1.641989
H	-1.383199	5.295208	-1.830513
H	-0.266821	5.726212	-0.539003
H	-2.310685	-2.397879	-0.639189
H	-0.911154	-0.705267	1.489225
H	-0.427227	-3.718647	-0.736500
H	1.182804	-3.269823	-1.288939
H	-0.232157	-2.412156	-1.887425
H	1.303771	-0.766272	1.547770
H	5.245142	-2.515381	0.729925
H	5.501767	-1.312303	1.989635
H	6.345711	0.935097	-1.469943

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	1.422845
O1	C17	1.343439
O2	C17	1.209002
C3	C9	1.524205
C3	C4	1.532124
C3	H21	1.096307
C3	C8	1.538578
C4	H22	1.095449
C4	C5	1.524689
C4	H23	1.095311
C5	H25	1.093184
C5	H24	1.094823
C5	C6	1.524752
C6	H27	1.097064
C6	H26	1.095909
C6	C7	1.529821
C7	H28	1.097091
C7	C11	1.524666
C7	C10	1.525224
C8	H30	1.093407
C8	H29	1.095923
C8	C12	1.489833
C9	H32	1.091890
C9	H33	1.091944
C9	H31	1.091852
C10	H36	1.092023
C10	H35	1.090990
C10	H34	1.093663
C11	H37	1.093255
C11	H39	1.091950
C11	H38	1.092091
C12	H40	1.086752
C12	C13	1.337692
C13	H41	1.086796
C13	C14	1.459845
C14	C16	1.351068
C14	C15	1.494689
C15	H43	1.083171
C15	H44	1.091993
C15	H42	1.091157
C16	C17	1.461884
C16	H45	1.084216
C18	H47	1.090228
C18	H46	1.092411
C18	C19	1.457116
C19	C20	1.200620
C20	H48	1.067010

Solvation input


CPCM Dielectric	-0.02224965Eh
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	-853.24675279	Eh
Nuclear Repulsion	1498.57596697	Eh
Electronic Energy	-2351.82271976	Eh
One Electron Energy	-4131.71618661	Eh
Two Electron Energy	1779.89346685	Eh
Potential Energy	-1702.39618396	Eh
Kinetic Energy	849.14943117	Eh
Virial Ratio	2.00482521
Dispersion correction	-0.020199507	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.33251	31.06306	-1.26946
y	19.67152	-19.53189	0.13963
z	-2.86985	3.49028	0.62043
μ [Debye]			3.60895

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24675279	Eh
Final Single Point Energy	-853.26695229
CPCM Dielectric	-0.02224965	Eh
Nuclear Repulsion	1498.57596697	Eh
Dispersion correction	-0.020199507	Eh

Report data

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