Hydroprene_CONF484_water

Title:	Hydroprene_CONF484_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350559
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_CONF484_water
O	4.324686	-1.617245	-0.283576
O	3.384991	-3.185048	1.005834
C	-3.618367	0.106787	-0.060582
C	-2.889154	0.997729	0.946697
C	-2.023557	2.111266	0.362185
C	-2.792935	3.110647	-0.493610
C	-1.954106	4.279640	-1.015737
C	-2.659319	-0.557355	-1.064271
C	-4.477256	-0.922436	0.666449
C	-2.751630	5.094146	-2.027745
C	-1.455719	5.183029	0.107518
C	-1.606793	-1.393871	-0.419531
C	-0.293279	-1.198179	-0.580141
C	0.762457	-1.988361	0.047955
C	0.343678	-3.088654	0.969668
C	2.033769	-1.643834	-0.254792
C	3.270749	-2.249042	0.240567
C	5.641572	-2.027716	0.109630
C	6.053911	-1.426456	1.434082
H	-4.294658	0.731591	-0.652909
H	-2.264220	0.366270	1.587887
H	-3.636170	1.446867	1.610043
H	-1.206297	1.685541	-0.229212
H	-1.544475	2.631145	1.196115
H	-3.229017	2.589595	-1.352196
H	-3.639587	3.508256	0.079906
H	-1.080721	3.863020	-1.532081
H	-2.191926	0.201297	-1.696843
H	-3.255527	-1.191412	-1.730014
H	-5.011260	-1.565063	-0.036127
H	-3.882925	-1.566311	1.318092
H	-5.222889	-0.431167	1.294163
H	-3.643814	5.526200	-1.567261
H	-3.079904	4.479813	-2.868380
H	-2.160845	5.917781	-2.433182
H	-2.294480	5.607528	0.665464
H	-0.820543	4.653875	0.818641
H	-0.870701	6.015389	-0.288220
H	-1.955222	-2.203958	0.213867
H	0.037043	-0.387042	-1.223481
H	-0.277928	-2.687613	1.771936
H	1.176161	-3.616119	1.416874
H	-0.270176	-3.814466	0.433494
H	2.177902	-0.817295	-0.940938
H	6.289278	-1.667906	-0.688232
H	5.712669	-3.116072	0.127174
H	5.449965	-1.793237	2.263092
H	7.091562	-1.693160	1.636806
H	5.989493	-0.338515	1.412521

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	1.434324
O1	C17	1.335918
O2	C17	1.214410
C3	C4	1.529752
C3	C8	1.538912
C3	H20	1.094806
C3	C9	1.524980
C4	H22	1.095347
C4	C5	1.526721
C4	H21	1.095631
C5	H24	1.093267
C5	C6	1.524169
C5	H23	1.094946
C6	C7	1.530619
C6	H26	1.097193
C6	H25	1.094912
C7	C10	1.524344
C7	H27	1.096807
C7	C11	1.525190
C8	H28	1.092775
C8	C12	1.491060
C8	H29	1.095767
C9	H30	1.091670
C9	H31	1.091990
C9	H32	1.091485
C10	H34	1.091712
C10	H35	1.091687
C10	H33	1.093027
C11	H37	1.090481
C11	H38	1.091640
C11	H36	1.093171
C12	H39	1.085742
C12	C13	1.337688
C13	H40	1.086712
C13	C14	1.460641
C14	C16	1.351514
C14	C15	1.495184
C15	H41	1.091266
C15	H42	1.082239
C15	H43	1.091376
C16	H44	1.083853
C16	C17	1.463481
C18	H45	1.088839
C18	H46	1.090817
C18	C19	1.511857
C19	H49	1.090060
C19	H48	1.090389
C19	H47	1.089283

Solvation input


CPCM Dielectric	-0.02043608Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-816.41384729	Eh
Nuclear Repulsion	1413.79764264	Eh
Electronic Energy	-2230.21148993	Eh
One Electron Energy	-3912.88548835	Eh
Two Electron Energy	1682.67399841	Eh
Potential Energy	-1628.86557995	Eh
Kinetic Energy	812.45173266	Eh
Virial Ratio	2.00487674
Dispersion correction	-0.020124343	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.45955	19.67200	-0.78754
y	21.05452	-20.24380	0.81072
z	0.60384	-1.13218	-0.52834
μ [Debye]			3.17127

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41384729	Eh
Final Single Point Energy	-816.43397163
CPCM Dielectric	-0.02043608	Eh
Nuclear Repulsion	1413.79764264	Eh
Dispersion correction	-0.020124343	Eh

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