Hydroprene_CONF17_octanol

Title:	Hydroprene_CONF17_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350885
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H30O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Hydroprene_CONF17_octanol
O	3.866762	-1.661657	1.222200
O	3.462820	-1.735853	-0.974153
C	-4.176473	-0.335651	0.099144
C	-3.671798	1.089208	0.354891
C	-2.508455	1.552429	-0.515751
C	-2.104065	2.994726	-0.233575
C	-0.874600	3.473344	-1.009670
C	-3.239794	-1.426441	0.647633
C	-5.563520	-0.514040	0.708924
C	-0.686693	4.976203	-0.835904
C	0.391215	2.731979	-0.589870
C	-1.933207	-1.547610	-0.058364
C	-0.736955	-1.573702	0.539648
C	0.544768	-1.663340	-0.154529
C	0.513433	-1.745299	-1.647555
C	1.657558	-1.643861	0.612330
C	3.052177	-1.685604	0.165147
C	5.282683	-1.670116	1.001208
C	5.821821	-0.294848	0.679680
H	-4.264873	-0.481577	-0.984878
H	-3.397044	1.182781	1.412435
H	-4.508342	1.780756	0.204469
H	-2.783621	1.453840	-1.571931
H	-1.650839	0.897242	-0.364537
H	-2.950609	3.651481	-0.463522
H	-1.911504	3.117389	0.839532
H	-1.047715	3.275641	-2.074808
H	-3.758703	-2.387525	0.543779
H	-3.082407	-1.275096	1.720127
H	-5.958801	-1.514675	0.523395
H	-5.542533	-0.363702	1.791230
H	-6.274127	0.202069	0.292500
H	-1.561690	5.532968	-1.177725
H	0.174377	5.340901	-1.399816
H	-0.523379	5.234371	0.213768
H	1.259177	3.083816	-1.151229
H	0.602309	2.888385	0.471485
H	0.321159	1.655469	-0.754147
H	-1.995239	-1.626466	-1.140298
H	-0.691660	-1.490447	1.622079
H	1.497344	-1.806714	-2.094771
H	0.005501	-0.871766	-2.061658
H	-0.059078	-2.618799	-1.965414
H	1.526167	-1.580788	1.686608
H	5.543622	-2.389352	0.222978
H	5.703633	-2.032083	1.938609
H	6.909327	-0.346549	0.610301
H	5.448272	0.086404	-0.270155
H	5.574192	0.422285	1.462957

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	1.433088
O1	C17	1.334722
O2	C17	1.212088
C3	H20	1.097366
C3	C9	1.525632
C3	C8	1.538841
C3	C4	1.533077
C4	H21	1.096652
C4	H22	1.095751
C4	C5	1.525109
C5	H24	1.089789
C5	H23	1.095880
C5	C6	1.524262
C6	H25	1.095828
C6	H26	1.097126
C6	C7	1.530681
C7	H27	1.097075
C7	C10	1.524496
C7	C11	1.525825
C8	H28	1.097148
C8	H29	1.094495
C8	C12	1.490062
C9	H31	1.092899
C9	H30	1.091759
C9	H32	1.091413
C10	H34	1.091990
C10	H35	1.093222
C10	H33	1.091993
C11	H38	1.091223
C11	H36	1.091912
C11	H37	1.093388
C12	C13	1.337654
C12	H39	1.086576
C13	H40	1.086573
C13	C14	1.460387
C14	C15	1.495602
C14	C16	1.351575
C15	H42	1.092033
C15	H41	1.082522
C15	H43	1.091698
C16	H44	1.084119
C16	C17	1.465154
C18	H45	1.091344
C18	H46	1.089468
C18	C19	1.511758
C19	H48	1.089531
C19	H49	1.090469
C19	H47	1.090943

Solvation input


CPCM Dielectric	-0.01646524Eh
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	-816.42693528	Eh
Nuclear Repulsion	1447.25829726	Eh
Electronic Energy	-2263.68523253	Eh
One Electron Energy	-3979.95528413	Eh
Two Electron Energy	1716.27005160	Eh
Potential Energy	-1628.87123639	Eh
Kinetic Energy	812.44430111	Eh
Virial Ratio	2.00490204
Dispersion correction	-0.020892312	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.30369	15.31838	-0.98531
y	18.06335	-17.92382	0.13952
z	-1.71096	2.25078	0.53981
μ [Debye]			2.87763

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42693528	Eh
Final Single Point Energy	-816.44782759
CPCM Dielectric	-0.01646524	Eh
Nuclear Repulsion	1447.25829726	Eh
Dispersion correction	-0.020892312	Eh

Report data

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