Kinoprene_CONF69_octanol

Title:	Kinoprene_CONF69_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350106
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_CONF69_octanol
O	4.371166	-2.792084	1.913909
O	4.200199	-3.171303	-0.280402
C	-2.785807	0.398966	-0.037360
C	-3.788104	1.514211	0.272217
C	-3.942666	2.569357	-0.817808
C	-5.004366	3.607875	-0.471873
C	-5.157765	4.741310	-1.487899
C	-1.347802	0.940557	-0.075301
C	-2.914967	-0.729351	0.978316
C	-5.589559	4.233610	-2.859101
C	-6.145009	5.783637	-0.974638
C	-0.340679	-0.081471	-0.477566
C	0.678476	-0.476764	0.293397
C	1.697329	-1.455208	-0.078290
C	1.601523	-2.079409	-1.433258
C	2.644037	-1.722400	0.848362
C	3.782891	-2.628794	0.716845
C	5.516382	-3.633894	1.970734
C	6.695023	-2.990007	1.406484
C	7.683107	-2.466834	0.968496
H	-3.023925	-0.005301	-1.029432
H	-4.767705	1.056969	0.450710
H	-3.507118	1.995774	1.216803
H	-2.991031	3.081737	-0.993502
H	-4.195952	2.068341	-1.757442
H	-4.762208	4.043823	0.504019
H	-5.973747	3.110019	-0.344802
H	-4.180890	5.228216	-1.598909
H	-1.091684	1.356249	0.904598
H	-1.294914	1.766465	-0.792291
H	-2.660650	-0.385914	1.984747
H	-3.936289	-1.113644	1.010706
H	-2.259935	-1.570276	0.744490
H	-6.539900	3.695945	-2.797626
H	-4.857070	3.556887	-3.301784
H	-5.725844	5.059674	-3.560388
H	-6.238261	6.622552	-1.667551
H	-7.141884	5.353608	-0.845762
H	-5.835929	6.189983	-0.009197
H	-0.472470	-0.511145	-1.467001
H	0.780819	-0.034120	1.280589
H	2.338218	-2.855168	-1.603243
H	1.724423	-1.320934	-2.208921
H	0.611346	-2.515282	-1.575345
H	2.568014	-1.221300	1.806676
H	5.331255	-4.592332	1.480096
H	5.676924	-3.833731	3.030365
H	8.560390	-2.001958	0.576647

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	1.422460
O1	C17	1.343761
O2	C17	1.209530
C3	C4	1.531081
C3	H21	1.097424
C3	C9	1.523607
C3	C8	1.537081
C4	H23	1.096859
C4	H22	1.095695
C4	C5	1.524919
C5	H25	1.094570
C5	H24	1.094994
C5	C6	1.524925
C6	C7	1.529874
C6	H26	1.095927
C6	H27	1.097136
C7	C11	1.524642
C7	H28	1.097126
C7	C10	1.524598
C8	H29	1.094805
C8	C12	1.490186
C8	H30	1.094987
C9	H33	1.091282
C9	H31	1.093403
C9	H32	1.091709
C10	H35	1.091083
C10	H36	1.092135
C10	H34	1.093623
C11	H39	1.092119
C11	H38	1.093295
C11	H37	1.092064
C12	H40	1.086725
C12	C13	1.337654
C13	H41	1.086718
C13	C14	1.460673
C14	C16	1.351418
C14	C15	1.494906
C15	H42	1.083243
C15	H44	1.091157
C15	H43	1.091807
C16	H45	1.084088
C16	C17	1.461450
C18	C19	1.456765
C18	H47	1.090196
C18	H46	1.092521
C19	C20	1.200772
C20	H48	1.067371

Solvation input


CPCM Dielectric	-0.02233105Eh
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	-853.24812790	Eh
Nuclear Repulsion	1398.63022383	Eh
Electronic Energy	-2251.87835173	Eh
One Electron Energy	-3931.62337884	Eh
Two Electron Energy	1679.74502711	Eh
Potential Energy	-1702.38745225	Eh
Kinetic Energy	849.13932435	Eh
Virial Ratio	2.00483879
Dispersion correction	-0.018219206	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-50.61332	49.42051	-1.19281
y	29.81737	-29.16575	0.65162
z	-9.92119	10.26618	0.34499
μ [Debye]			3.56435

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.2481279	Eh
Final Single Point Energy	-853.2663471
CPCM Dielectric	-0.02233105	Eh
Nuclear Repulsion	1398.63022383	Eh
Dispersion correction	-0.018219206	Eh

Report data

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