Hydroprene_CONF48_octanol

Title:	Hydroprene_CONF48_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350785
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_CONF48_octanol
O	3.867000	-1.331756	1.153322
O	3.488491	-1.966603	-0.956790
C	-4.074712	-0.310338	-0.231973
C	-3.327172	0.985589	-0.567429
C	-2.833182	1.792404	0.627956
C	-2.237089	3.146343	0.244556
C	-1.022294	3.113645	-0.686467
C	-3.213928	-1.306833	0.560744
C	-5.388867	-0.056096	0.497749
C	-0.576882	4.534249	-1.015145
C	0.133937	2.315612	-0.095160
C	-1.924765	-1.620411	-0.117391
C	-0.722354	-1.460944	0.445443
C	0.560971	-1.714732	-0.203997
C	0.536588	-2.179866	-1.624806
C	1.666588	-1.487321	0.537912
C	3.066216	-1.631839	0.128618
C	5.285430	-1.375056	0.956310
C	5.811638	-0.110005	0.316833
H	-4.318017	-0.786861	-1.189134
H	-3.990030	1.615679	-1.171382
H	-2.480658	0.742830	-1.217627
H	-2.100412	1.213732	1.198156
H	-3.663052	1.976647	1.316448
H	-3.020590	3.752887	-0.223774
H	-1.955744	3.677894	1.161134
H	-1.315966	2.634714	-1.627450
H	-3.789234	-2.232771	0.676203
H	-3.026356	-0.932168	1.570917
H	-5.232295	0.368852	1.491107
H	-6.024400	0.635278	-0.059321
H	-5.951134	-0.982868	0.629477
H	-0.252287	5.065182	-0.116340
H	-1.385127	5.115234	-1.464677
H	0.258797	4.538544	-1.718064
H	0.451773	2.732828	0.864407
H	-0.127926	1.269769	0.072652
H	1.000651	2.324418	-0.759499
H	-2.003248	-1.985213	-1.138164
H	-0.674260	-1.096621	1.468172
H	1.522813	-2.358806	-2.034298
H	0.037274	-1.438884	-2.252539
H	-0.040535	-3.102410	-1.710812
H	1.524973	-1.150472	1.558788
H	5.564410	-2.257393	0.377894
H	5.697681	-1.493605	1.957806
H	5.543096	0.771619	0.899865
H	6.900690	-0.158832	0.273608
H	5.446628	0.023397	-0.701210

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	1.334662
O1	C18	1.432701
O2	C17	1.211814
C3	C9	1.524512
C3	H20	1.096553
C3	C8	1.536994
C3	C4	1.533223
C4	H22	1.094658
C4	H21	1.095971
C4	C5	1.524441
C5	C6	1.528226
C5	H24	1.093915
C5	H23	1.094048
C6	H25	1.095948
C6	H26	1.096274
C6	C7	1.530882
C7	H27	1.095932
C7	C11	1.524261
C7	C10	1.524643
C8	H28	1.096207
C8	H29	1.093621
C8	C12	1.490013
C9	H30	1.091721
C9	H32	1.091972
C9	H31	1.091892
C10	H35	1.092004
C10	H33	1.093207
C10	H34	1.092192
C11	H36	1.093553
C11	H37	1.091110
C11	H38	1.092070
C12	H39	1.086838
C12	C13	1.337163
C13	H40	1.086747
C13	C14	1.460515
C14	C15	1.495206
C14	C16	1.350753
C15	H42	1.091979
C15	H43	1.091584
C15	H41	1.082748
C16	H44	1.084302
C16	C17	1.465389
C18	H46	1.089495
C18	H45	1.091290
C18	C19	1.512012
C19	H47	1.090551
C19	H48	1.091003
C19	H49	1.089697

Solvation input


CPCM Dielectric	-0.01633862Eh
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	-816.42734655	Eh
Nuclear Repulsion	1466.65912909	Eh
Electronic Energy	-2283.08647564	Eh
One Electron Energy	-4018.73982906	Eh
Two Electron Energy	1735.65335342	Eh
Potential Energy	-1628.87337447	Eh
Kinetic Energy	812.44602792	Eh
Virial Ratio	2.00490041
Dispersion correction	-0.022189560	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.31610	15.34622	-0.96989
y	17.55535	-17.29139	0.26395
z	-1.59534	2.10621	0.51086
μ [Debye]			2.86596

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42734655	Eh
Final Single Point Energy	-816.44953611
CPCM Dielectric	-0.01633862	Eh
Nuclear Repulsion	1466.65912909	Eh
Dispersion correction	-0.022189560	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License