Kinoprene_CONF124_octanol

Title:	Kinoprene_CONF124_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350276
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_CONF124_octanol
O	3.514581	-1.198041	1.214419
O	3.075145	-2.153254	-0.755941
C	-4.327374	-0.333635	-0.340722
C	-3.427112	0.696193	-1.030667
C	-2.744416	1.708281	-0.116749
C	-1.778119	2.599015	-0.888813
C	-1.040668	3.643502	-0.049325
C	-3.574231	-1.189197	0.695467
C	-5.550354	0.306689	0.304657
C	-0.115494	3.003788	0.981951
C	-0.250849	4.584385	-0.952685
C	-2.307561	-1.763940	0.160996
C	-1.097505	-1.475573	0.652995
C	0.177318	-1.928291	0.106067
C	0.143333	-2.882685	-1.043666
C	1.292164	-1.432280	0.686429
C	2.675006	-1.659253	0.272531
C	4.909149	-1.292914	0.948540
C	5.344285	-0.315310	-0.039955
C	5.713706	0.507810	-0.831270
H	-4.683612	-1.011863	-1.124786
H	-2.656310	0.165023	-1.599633
H	-4.024353	1.231859	-1.776616
H	-3.491192	2.333301	0.383693
H	-2.205270	1.183510	0.675899
H	-2.331281	3.111558	-1.683976
H	-1.035914	1.969991	-1.396053
H	-1.789450	4.239961	0.486649
H	-4.237434	-2.003367	1.007938
H	-3.365372	-0.599542	1.592424
H	-5.275171	0.970736	1.126648
H	-6.117070	0.896087	-0.419084
H	-6.225866	-0.448920	0.711221
H	0.619896	2.354367	0.498328
H	-0.657465	2.398616	1.710421
H	0.435841	3.761862	1.542308
H	-0.897644	5.081252	-1.678917
H	0.254536	5.362794	-0.377353
H	0.515479	4.042265	-1.513148
H	-2.405224	-2.419690	-0.700041
H	-1.034918	-0.807637	1.508030
H	-0.248705	-2.387992	-1.935177
H	-0.529053	-3.712557	-0.822361
H	1.115253	-3.293210	-1.290345
H	1.170816	-0.780660	1.544469
H	5.187912	-2.302174	0.637186
H	5.399977	-1.096208	1.901905
H	6.039262	1.237747	-1.538352

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	1.422854
O1	C17	1.343412
O2	C17	1.209092
C3	C4	1.532006
C3	C9	1.523880
C3	H21	1.096200
C3	C8	1.540421
C4	C5	1.525006
C4	H23	1.095479
C4	H22	1.095445
C5	H25	1.092865
C5	H24	1.094882
C5	C6	1.524211
C6	H26	1.095889
C6	H27	1.097193
C6	C7	1.529551
C7	H28	1.097135
C7	C11	1.524839
C7	C10	1.526012
C8	H30	1.093548
C8	H29	1.095604
C8	C12	1.490115
C9	H33	1.092042
C9	H31	1.091949
C9	H32	1.091951
C10	H36	1.092084
C10	H35	1.091162
C10	H34	1.093818
C11	H37	1.092078
C11	H39	1.093285
C11	H38	1.091944
C12	C13	1.337705
C12	H40	1.086706
C13	H41	1.086803
C13	C14	1.459198
C14	C16	1.351195
C14	C15	1.494627
C15	H44	1.083517
C15	H42	1.092340
C15	H43	1.090764
C16	C17	1.461191
C16	H45	1.084235
C18	H47	1.090188
C18	H46	1.092363
C18	C19	1.456769
C19	C20	1.200074
C20	H48	1.067127

Solvation input


CPCM Dielectric	-0.02233026Eh
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	-853.24607635	Eh
Nuclear Repulsion	1516.56309297	Eh
Electronic Energy	-2369.80916933	Eh
One Electron Energy	-4167.72349739	Eh
Two Electron Energy	1797.91432807	Eh
Potential Energy	-1702.39850216	Eh
Kinetic Energy	849.15242580	Eh
Virial Ratio	2.00482087
Dispersion correction	-0.020878635	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.47451	29.21815	-1.25636
y	18.28381	-18.13773	0.14607
z	-2.26765	2.86873	0.60109
μ [Debye]			3.55950

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24607635	Eh
Final Single Point Energy	-853.26695499
CPCM Dielectric	-0.02233026	Eh
Nuclear Repulsion	1516.56309297	Eh
Dispersion correction	-0.020878635	Eh

Report data

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