Hydroprene_CONF505_octanol

Title:	Hydroprene_CONF505_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350778
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_CONF505_octanol
O	3.522775	-0.469701	0.465937
O	3.205914	-2.348848	-0.696464
C	-4.128331	-0.409695	-0.359890
C	-3.145648	0.539245	-1.053318
C	-2.443466	1.550003	-0.143131
C	-1.095546	1.988176	-0.708332
C	-0.285792	2.915468	0.198754
C	-3.454156	-1.281479	0.721426
C	-5.318029	0.330190	0.238680
C	1.144897	3.046474	-0.313182
C	-0.932320	4.289103	0.338702
C	-2.191917	-1.912238	0.239593
C	-0.978655	-1.539313	0.660257
C	0.294429	-1.997177	0.111776
C	0.265867	-3.136256	-0.855713
C	1.389280	-1.298071	0.482433
C	2.764971	-1.466692	0.007929
C	4.909242	-0.448417	0.105190
C	5.514273	0.802455	0.691280
H	-4.509250	-1.087234	-1.132604
H	-3.677895	1.073641	-1.846633
H	-2.389238	-0.062546	-1.566566
H	-2.272112	1.118220	0.847152
H	-3.091579	2.415240	0.019561
H	-0.503081	1.086595	-0.902365
H	-1.236706	2.468851	-1.684232
H	-0.245077	2.455681	1.194453
H	-4.165401	-2.056099	1.025482
H	-3.250230	-0.681017	1.612067
H	-5.844288	0.913218	-0.519903
H	-6.039066	-0.362650	0.677630
H	-5.008426	1.019136	1.027727
H	1.649663	2.078047	-0.348901
H	1.741214	3.701509	0.325605
H	1.166224	3.465847	-1.322488
H	-0.356407	4.933087	1.006608
H	-0.993845	4.792785	-0.629834
H	-1.944340	4.231112	0.742693
H	-2.292967	-2.661618	-0.540888
H	-0.914459	-0.770492	1.425708
H	-0.245960	-2.836973	-1.773284
H	-0.299835	-3.971079	-0.439617
H	1.252232	-3.494231	-1.124268
H	1.249184	-0.478718	1.178818
H	5.012487	-0.455025	-0.982347
H	5.406504	-1.340443	0.493810
H	5.433554	0.819978	1.778651
H	6.573550	0.842224	0.436589
H	5.042991	1.701998	0.293434

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	1.432788
O1	C17	1.333428
O2	C17	1.211940
C3	C4	1.531991
C3	C9	1.523515
C3	H20	1.096013
C3	C8	1.543944
C4	C5	1.530729
C4	H21	1.094630
C4	H22	1.094409
C5	H23	1.093828
C5	H24	1.093231
C5	C6	1.525889
C6	H25	1.096135
C6	H26	1.096976
C6	C7	1.529175
C7	C10	1.525160
C7	H27	1.097487
C7	C11	1.524617
C8	H29	1.093335
C8	H28	1.094694
C8	C12	1.491062
C9	H31	1.092062
C9	H32	1.092289
C9	H30	1.091933
C10	H34	1.092114
C10	H35	1.093173
C10	H33	1.092664
C11	H38	1.091218
C11	H37	1.093409
C11	H36	1.092012
C12	C13	1.337175
C12	H39	1.086707
C13	H40	1.086794
C13	C14	1.459868
C14	C16	1.350864
C14	C15	1.494775
C15	H43	1.083136
C15	H41	1.092462
C15	H42	1.090910
C16	C17	1.464962
C16	H44	1.084398
C18	C19	1.508060
C18	H46	1.092706
C18	H45	1.092447
C19	H47	1.090504
C19	H48	1.090191
C19	H49	1.090672

Solvation input


CPCM Dielectric	-0.01683627Eh
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	-816.42606556	Eh
Nuclear Repulsion	1484.51359549	Eh
Electronic Energy	-2300.93966104	Eh
One Electron Energy	-4054.31792187	Eh
Two Electron Energy	1753.37826083	Eh
Potential Energy	-1628.86893767	Eh
Kinetic Energy	812.44287211	Eh
Virial Ratio	2.00490274
Dispersion correction	-0.022639649	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.78396	12.82139	-0.96256
y	17.90534	-17.27213	0.63320
z	-0.67910	0.99871	0.31961
μ [Debye]			3.03915

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42606556	Eh
Final Single Point Energy	-816.44870521
CPCM Dielectric	-0.01683627	Eh
Nuclear Repulsion	1484.51359549	Eh
Dispersion correction	-0.022639649	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License