Hydroprene_CONF47_octanol

Title:	Hydroprene_CONF47_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350787
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_CONF47_octanol
O	3.840655	-1.263381	1.127383
O	3.468691	-1.970943	-0.960620
C	-4.071408	-0.296769	-0.254218
C	-3.300239	0.989747	-0.572104
C	-2.813909	1.783923	0.635063
C	-2.191685	3.130637	0.268179
C	-0.958240	3.084206	-0.637464
C	-3.236040	-1.312189	0.542191
C	-5.390083	-0.026863	0.461646
C	-0.489114	4.499635	-0.955672
C	0.175646	2.272392	-0.022279
C	-1.947689	-1.648294	-0.126697
C	-0.746136	-1.487898	0.437589
C	0.538583	-1.753333	-0.204253
C	0.518005	-2.273075	-1.605984
C	1.642284	-1.480469	0.525198
C	3.043100	-1.610518	0.115217
C	5.258903	-1.276856	0.925852
C	5.748753	-0.018667	0.245116
H	-4.310845	-0.763200	-1.217325
H	-3.944891	1.632309	-1.182576
H	-2.447508	0.738148	-1.210652
H	-2.099584	1.191844	1.214791
H	-3.652468	1.977418	1.310346
H	-2.957102	3.749063	-0.214307
H	-1.922183	3.655685	1.192052
H	-1.237907	2.608943	-1.584540
H	-3.829705	-2.227249	0.650389
H	-3.049360	-0.943358	1.554637
H	-5.238663	0.385935	1.460908
H	-6.006845	0.680510	-0.096469
H	-5.969514	-0.945130	0.577427
H	-0.177444	5.026239	-0.049766
H	-1.280868	5.090325	-1.421641
H	0.361198	4.494579	-1.640776
H	-0.105371	1.231528	0.144424
H	1.054394	2.265740	-0.670604
H	0.481654	2.688870	0.941461
H	-2.025804	-2.025696	-1.142868
H	-0.699921	-1.105063	1.453606
H	1.504204	-2.488721	-1.997472
H	0.041628	-1.546801	-2.267890
H	-0.078069	-3.185666	-1.662017
H	1.497459	-1.106774	1.532688
H	5.558677	-2.169267	0.373862
H	5.677486	-1.353266	1.928802
H	5.382507	0.069748	-0.777307
H	5.451935	0.873133	0.798249
H	6.838819	-0.035825	0.205457

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	1.334570
O1	C18	1.432558
O2	C17	1.211800
C3	C9	1.524537
C3	H20	1.096569
C3	C8	1.537265
C3	C4	1.533257
C4	H22	1.094621
C4	H21	1.095965
C4	C5	1.524626
C5	C6	1.528203
C5	H24	1.093905
C5	H23	1.094030
C6	H25	1.095950
C6	H26	1.096288
C6	C7	1.530925
C7	H27	1.095920
C7	C11	1.524202
C7	C10	1.524721
C8	H28	1.096120
C8	H29	1.093587
C8	C12	1.490042
C9	H30	1.091721
C9	H32	1.091952
C9	H31	1.091909
C10	H35	1.091981
C10	H33	1.093213
C10	H34	1.092207
C11	H38	1.093567
C11	H36	1.090944
C11	H37	1.092047
C12	H39	1.086802
C12	C13	1.337114
C13	H40	1.086733
C13	C14	1.460452
C14	C15	1.495127
C14	C16	1.350818
C15	H42	1.092030
C15	H43	1.091451
C15	H41	1.082753
C16	H44	1.084278
C16	C17	1.465361
C18	H46	1.089476
C18	H45	1.091309
C18	C19	1.512083
C19	H48	1.090580
C19	H49	1.090922
C19	H47	1.089634

Solvation input


CPCM Dielectric	-0.01636548Eh
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	-816.42727778	Eh
Nuclear Repulsion	1469.27359390	Eh
Electronic Energy	-2285.70087167	Eh
One Electron Energy	-4023.96948214	Eh
Two Electron Energy	1738.26861046	Eh
Potential Energy	-1628.87428057	Eh
Kinetic Energy	812.44700279	Eh
Virial Ratio	2.00489912
Dispersion correction	-0.022270624	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.10868	15.13702	-0.97167
y	17.50716	-17.21423	0.29293
z	-1.49135	1.98902	0.49767
μ [Debye]			2.87303

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42727778	Eh
Final Single Point Energy	-816.4495484
CPCM Dielectric	-0.01636548	Eh
Nuclear Repulsion	1469.2735939	Eh
Dispersion correction	-0.022270624	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License