Kinoprene_CONF473_octanol

Title:	Kinoprene_CONF473_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350152
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_CONF473_octanol
O	4.033053	-2.744898	1.528001
O	3.855441	-2.159443	-0.618742
C	-3.480622	0.215834	0.191327
C	-2.586652	1.400132	0.564852
C	-3.045538	2.767089	0.060369
C	-3.100207	2.861319	-1.461485
C	-3.354186	4.261309	-2.032435
C	-2.848041	-1.110074	0.643827
C	-4.879350	0.349409	0.780465
C	-4.694301	4.834747	-1.583185
C	-2.217649	5.231449	-1.726061
C	-1.541065	-1.388920	-0.015541
C	-0.398407	-1.630312	0.635914
C	0.896942	-1.875614	0.007996
C	0.958617	-1.869625	-1.486289
C	1.940550	-2.098472	0.836903
C	3.334964	-2.324300	0.459636
C	5.424654	-2.979400	1.344192
C	6.177401	-1.735717	1.253477
C	6.803258	-0.712842	1.200474
H	-3.573762	0.172974	-0.900193
H	-2.495431	1.432977	1.657030
H	-1.574329	1.220764	0.187397
H	-4.019347	3.019912	0.489278
H	-2.348771	3.514871	0.450139
H	-3.878200	2.191216	-1.841489
H	-2.156315	2.484105	-1.872575
H	-3.396409	4.146275	-3.121579
H	-3.540678	-1.922121	0.393261
H	-2.735360	-1.118468	1.732545
H	-5.396439	1.237484	0.414039
H	-5.500302	-0.511905	0.525932
H	-4.842653	0.417788	1.870931
H	-4.918588	5.767661	-2.104832
H	-4.704383	5.054967	-0.513395
H	-5.515972	4.143443	-1.784647
H	-1.250502	4.826246	-2.032356
H	-2.357063	6.177405	-2.253654
H	-2.153526	5.465694	-0.661253
H	-1.554785	-1.380086	-1.102274
H	-0.409546	-1.628029	1.722466
H	0.714990	-0.877463	-1.871491
H	0.216535	-2.556074	-1.896657
H	1.928573	-2.150696	-1.877485
H	1.745907	-2.115456	1.903414
H	5.612623	-3.604087	0.468947
H	5.743034	-3.541211	2.221754
H	7.371822	0.187476	1.140519

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	1.423141
O1	C17	1.343739
O2	C17	1.208707
C3	C4	1.530119
C3	H21	1.096325
C3	C8	1.537188
C3	C9	1.523603
C4	C5	1.527629
C4	H22	1.096473
C4	H23	1.095191
C5	H24	1.093703
C5	H25	1.093884
C5	C6	1.525748
C6	H27	1.096457
C6	C7	1.533121
C6	H26	1.094858
C7	C11	1.525370
C7	H28	1.096016
C7	C10	1.525308
C8	H30	1.094566
C8	H29	1.096335
C8	C12	1.490204
C9	H33	1.093224
C9	H31	1.091021
C9	H32	1.091893
C10	H35	1.092268
C10	H34	1.092130
C10	H36	1.092534
C11	H38	1.092073
C11	H39	1.092153
C11	H37	1.092419
C12	H40	1.086856
C12	C13	1.337285
C13	H41	1.086611
C13	C14	1.460268
C14	C15	1.495569
C14	C16	1.351248
C15	H42	1.091843
C15	H44	1.082982
C15	H43	1.091009
C16	H45	1.084260
C16	C17	1.462094
C18	H46	1.091613
C18	H47	1.089547
C18	C19	1.456573
C19	C20	1.200325
C20	H48	1.066505

Solvation input


CPCM Dielectric	-0.02213803Eh
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	-853.24556913	Eh
Nuclear Repulsion	1443.24305356	Eh
Electronic Energy	-2296.48862269	Eh
One Electron Energy	-4020.96667690	Eh
Two Electron Energy	1724.47805421	Eh
Potential Energy	-1702.39577611	Eh
Kinetic Energy	849.15020698	Eh
Virial Ratio	2.00482289
Dispersion correction	-0.019340505	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.23078	40.93380	-1.29698
y	27.91284	-27.98260	-0.06976
z	-8.28947	8.66251	0.37304
μ [Debye]			3.43489

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24556913	Eh
Final Single Point Energy	-853.26490964
CPCM Dielectric	-0.02213803	Eh
Nuclear Repulsion	1443.24305356	Eh
Dispersion correction	-0.019340505	Eh

Report data

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