Hydroprene_CONF547_octanol

Title:	Hydroprene_CONF547_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350770
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_CONF547_octanol
O	3.895154	-0.929979	0.489914
O	3.310463	-2.526563	-0.954107
C	-4.071132	-0.361249	-0.148847
C	-3.274829	0.640381	-0.990940
C	-2.556462	1.740421	-0.214680
C	-1.654721	2.570866	-1.123171
C	-0.770282	3.607178	-0.421748
C	-3.194166	-1.101178	0.877583
C	-5.262272	0.282090	0.549520
C	-1.583915	4.658382	0.324890
C	0.258945	2.959806	0.500460
C	-1.983982	-1.714066	0.261048
C	-0.729635	-1.378822	0.581586
C	0.477852	-1.904645	-0.049045
C	0.305746	-2.946485	-1.107377
C	1.653108	-1.383541	0.365538
C	2.997380	-1.701660	-0.123062
C	5.275732	-1.092221	0.142007
C	6.075833	-0.120946	0.973096
H	-4.461982	-1.114382	-0.843116
H	-3.952080	1.097858	-1.720245
H	-2.535438	0.091241	-1.583870
H	-1.957112	1.295284	0.583534
H	-3.287657	2.386686	0.279332
H	-1.005765	1.890545	-1.686282
H	-2.273330	3.080794	-1.870134
H	-0.215050	4.124130	-1.212856
H	-3.802140	-1.888102	1.337337
H	-2.901294	-0.424121	1.684598
H	-4.948682	1.021679	1.289093
H	-5.915014	0.787113	-0.165445
H	-5.865178	-0.463596	1.071980
H	-2.324498	5.129596	-0.325260
H	-0.940703	5.450214	0.714604
H	-2.117494	4.230210	1.176206
H	-0.207167	2.480826	1.364204
H	0.842159	2.198417	-0.022682
H	0.962073	3.700632	0.886875
H	-2.168589	-2.450564	-0.516465
H	-0.575122	-0.633649	1.357465
H	1.243934	-3.311913	-1.505958
H	-0.281980	-2.545655	-1.935897
H	-0.251268	-3.797833	-0.711999
H	1.621368	-0.626217	1.141058
H	5.415762	-0.897479	-0.923976
H	5.590622	-2.119948	0.337865
H	7.133143	-0.227465	0.729496
H	5.791813	0.912620	0.772112
H	5.960272	-0.311919	2.040536

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	1.432954
O1	C17	1.333128
O2	C17	1.212073
C3	C4	1.531823
C3	H20	1.096350
C3	C9	1.523291
C3	C8	1.539520
C4	H22	1.095363
C4	C5	1.526014
C4	H21	1.095372
C5	H23	1.092938
C5	H24	1.093779
C5	C6	1.525822
C6	C7	1.532374
C6	H26	1.095745
C6	H25	1.095935
C7	H27	1.096072
C7	C11	1.526062
C7	C10	1.524630
C8	C12	1.490065
C8	H28	1.095562
C8	H29	1.093368
C9	H30	1.091924
C9	H32	1.092020
C9	H31	1.091923
C10	H34	1.092061
C10	H35	1.092143
C10	H33	1.092337
C11	H38	1.092030
C11	H37	1.092488
C11	H36	1.092125
C12	H39	1.086755
C12	C13	1.337355
C13	C14	1.460209
C13	H40	1.086805
C14	C16	1.350798
C14	C15	1.495031
C15	H41	1.082867
C15	H42	1.092031
C15	H43	1.091504
C16	C17	1.465263
C16	H44	1.084425
C18	H45	1.092636
C18	H46	1.092584
C18	C19	1.508060
C19	H49	1.090529
C19	H48	1.090560
C19	H47	1.090226

Solvation input


CPCM Dielectric	-0.01693341Eh
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	-816.42777897	Eh
Nuclear Repulsion	1454.43468125	Eh
Electronic Energy	-2270.86246022	Eh
One Electron Energy	-3994.19956139	Eh
Two Electron Energy	1723.33710117	Eh
Potential Energy	-1628.87626695	Eh
Kinetic Energy	812.44848798	Eh
Virial Ratio	2.00489790
Dispersion correction	-0.021292776	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.36798	15.50883	-0.85915
y	18.15264	-17.53835	0.61429
z	1.72313	-1.28025	0.44288
μ [Debye]			2.91104

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42777897	Eh
Final Single Point Energy	-816.44907174
CPCM Dielectric	-0.01693341	Eh
Nuclear Repulsion	1454.43468125	Eh
Dispersion correction	-0.021292776	Eh

Report data

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