Hydroprene_CONF660_octanol

Title:	Hydroprene_CONF660_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350752
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_CONF660_octanol
O	4.492980	-1.449847	0.547172
O	3.614083	-3.478176	0.217519
C	-3.052444	0.109443	-0.798025
C	-4.165852	1.149861	-0.650966
C	-3.826142	2.409945	0.142828
C	-2.628408	3.181651	-0.398144
C	-2.330690	4.492535	0.334098
C	-2.523840	-0.343046	0.574076
C	-3.549520	-1.066861	-1.630999
C	-0.988530	5.059236	-0.116033
C	-3.432201	5.528425	0.136207
C	-1.445890	-1.370727	0.470899
C	-0.142718	-1.084551	0.564061
C	0.949520	-2.044669	0.425504
C	0.584378	-3.474091	0.181434
C	2.204207	-1.553333	0.522337
C	3.465891	-2.290135	0.405311
C	5.825370	-1.962982	0.426530
C	6.255335	-2.101447	-1.016458
H	-2.213010	0.565406	-1.334990
H	-5.035433	0.667201	-0.190143
H	-4.486661	1.446816	-1.655471
H	-3.649734	2.160800	1.194327
H	-4.712705	3.050115	0.138775
H	-1.737322	2.547391	-0.343639
H	-2.780571	3.394003	-1.463920
H	-2.260017	4.270929	1.406271
H	-3.359506	-0.746511	1.156711
H	-2.143886	0.523218	1.120407
H	-4.343208	-1.613142	-1.114570
H	-3.954756	-0.723497	-2.584843
H	-2.753568	-1.777798	-1.859174
H	-0.742955	5.981031	0.415491
H	-0.996816	5.290607	-1.184532
H	-0.174635	4.352853	0.060187
H	-4.398835	5.187489	0.509362
H	-3.198138	6.458119	0.659104
H	-3.554839	5.770727	-0.922993
H	-1.762314	-2.391623	0.282637
H	0.148825	-0.054719	0.754695
H	-0.037995	-3.847152	0.997235
H	1.443945	-4.125561	0.087918
H	-0.009793	-3.561625	-0.730359
H	2.315236	-0.489455	0.699200
H	5.920376	-2.909646	0.961178
H	6.448163	-1.230486	0.939060
H	5.674965	-2.852208	-1.551906
H	6.171132	-1.153270	-1.548474
H	7.301744	-2.408133	-1.048748

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	1.334586
O1	C18	1.432873
O2	C17	1.211886
C3	C4	1.530939
C3	H20	1.095848
C3	C9	1.524671
C3	C8	1.538450
C4	H22	1.095505
C4	H21	1.096125
C4	C5	1.527522
C5	H23	1.094917
C5	H24	1.093539
C5	C6	1.524056
C6	H25	1.095121
C6	H26	1.097326
C6	C7	1.530762
C7	H27	1.097114
C7	C11	1.524977
C7	C10	1.524848
C8	H29	1.092363
C8	H28	1.095712
C8	C12	1.492900
C9	H31	1.091757
C9	H30	1.093189
C9	H32	1.091345
C10	H33	1.092031
C10	H34	1.093294
C10	H35	1.091996
C11	H38	1.093460
C11	H37	1.092034
C11	H36	1.090809
C12	C13	1.337473
C12	H39	1.085263
C13	H40	1.087149
C13	C14	1.460825
C14	C16	1.350936
C14	C15	1.495375
C15	H43	1.091819
C15	H42	1.082596
C15	H41	1.091812
C16	H44	1.084179
C16	C17	1.465749
C18	H45	1.091351
C18	C19	1.512037
C18	H46	1.089545
C19	H47	1.089576
C19	H49	1.090904
C19	H48	1.090491

Solvation input


CPCM Dielectric	-0.01641985Eh
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	-816.42755034	Eh
Nuclear Repulsion	1393.79930709	Eh
Electronic Energy	-2210.22685743	Eh
One Electron Energy	-3872.79604855	Eh
Two Electron Energy	1662.56919112	Eh
Potential Energy	-1628.87020257	Eh
Kinetic Energy	812.44265224	Eh
Virial Ratio	2.00490484
Dispersion correction	-0.019479549	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.44549	20.70972	-0.73577
y	20.48559	-19.58762	0.89796
z	-5.85490	5.86213	0.00723
μ [Debye]			2.95084

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42755034	Eh
Final Single Point Energy	-816.44702988
CPCM Dielectric	-0.01641985	Eh
Nuclear Repulsion	1393.79930709	Eh
Dispersion correction	-0.019479549	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License