Hydroprene_CONF362_octanol

Title:	Hydroprene_CONF362_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350817
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_CONF362_octanol
O	4.933488	-2.484759	1.158461
O	3.788893	-4.040868	0.043855
C	-2.530973	0.485503	0.180860
C	-3.421654	1.728059	0.117410
C	-3.920734	2.088174	-1.278192
C	-5.006235	3.162107	-1.279721
C	-4.605223	4.519979	-0.698325
C	-1.200213	0.705931	-0.556040
C	-2.288306	0.078132	1.629268
C	-3.425009	5.134610	-1.441550
C	-5.799568	5.467457	-0.714297
C	-0.379878	-0.534704	-0.643069
C	0.845830	-0.676280	-0.127384
C	1.651332	-1.894160	-0.185174
C	1.060557	-3.080266	-0.877783
C	2.867021	-1.845758	0.401705
C	3.864337	-2.915984	0.489262
C	6.025732	-3.393102	1.344478
C	7.103493	-2.665357	2.108106
H	-3.061533	-0.334134	-0.320425
H	-2.881577	2.573425	0.558340
H	-4.291460	1.559452	0.762264
H	-4.329907	1.188183	-1.749366
H	-3.089745	2.403419	-1.915312
H	-5.351824	3.314063	-2.309025
H	-5.872729	2.784897	-0.724921
H	-4.310136	4.378777	0.347722
H	-0.636142	1.503812	-0.062352
H	-1.408219	1.048440	-1.575057
H	-1.701070	-0.838542	1.705561
H	-1.749105	0.858128	2.173370
H	-3.231013	-0.095820	2.151612
H	-2.523768	4.523824	-1.365367
H	-3.178456	6.120753	-1.042682
H	-3.650300	5.258439	-2.504499
H	-6.142603	5.654709	-1.735420
H	-6.643729	5.057790	-0.155326
H	-5.551551	6.433489	-0.269690
H	-0.849696	-1.368448	-1.157971
H	1.293378	0.168712	0.389022
H	0.121301	-3.364483	-0.399478
H	1.713757	-3.943953	-0.879925
H	0.821179	-2.832129	-1.913690
H	3.161178	-0.913223	0.870088
H	6.399193	-3.729146	0.374305
H	5.686935	-4.273575	1.895676
H	6.755724	-2.342509	3.089960
H	7.949665	-3.335743	2.259848
H	7.465075	-1.792660	1.563243

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	C17	1.332991
O1	C18	1.432720
O2	C17	1.212206
C3	C9	1.524049
C3	C4	1.530125
C3	H20	1.097536
C3	C8	1.537053
C4	C5	1.525277
C4	H21	1.095786
C4	H22	1.095823
C5	C6	1.526973
C5	H23	1.095176
C5	H24	1.093547
C6	H25	1.096353
C6	C7	1.530571
C6	H26	1.095857
C7	H27	1.096006
C7	C11	1.524608
C7	C10	1.524159
C8	H29	1.094977
C8	C12	1.489865
C8	H28	1.094768
C9	H30	1.091310
C9	H31	1.093242
C9	H32	1.091695
C10	H34	1.091953
C10	H35	1.093595
C10	H33	1.091375
C11	H38	1.091973
C11	H37	1.092192
C11	H36	1.093357
C12	C13	1.337286
C12	H39	1.086730
C13	H40	1.086732
C13	C14	1.461302
C14	C16	1.350803
C14	C15	1.495182
C15	H42	1.082880
C15	H43	1.091777
C15	H41	1.091676
C16	H44	1.084220
C16	C17	1.465500
C18	C19	1.508081
C18	H46	1.092628
C18	H45	1.092536
C19	H47	1.090510
C19	H48	1.090161
C19	H49	1.090512

Solvation input


CPCM Dielectric	-0.01704836Eh
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	-816.42996118	Eh
Nuclear Repulsion	1357.90298145	Eh
Electronic Energy	-2174.33294263	Eh
One Electron Energy	-3800.96334155	Eh
Two Electron Energy	1626.63039892	Eh
Potential Energy	-1628.87361487	Eh
Kinetic Energy	812.44365369	Eh
Virial Ratio	2.00490656
Dispersion correction	-0.018933289	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.18263	26.60440	-0.57823
y	24.20371	-23.19813	1.00558
z	-1.68534	1.86812	0.18278
μ [Debye]			2.98480

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42996118	Eh
Final Single Point Energy	-816.44889447
CPCM Dielectric	-0.01704836	Eh
Nuclear Repulsion	1357.90298145	Eh
Dispersion correction	-0.018933289	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License