Hydroprene_CONF1014_water

Title:	Hydroprene_CONF1014_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350710
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_CONF1014_water
O	4.405339	-3.403883	0.148673
O	4.690916	-1.286347	0.791019
C	-2.823783	-0.067104	-0.553502
C	-2.824355	1.447371	-0.336639
C	-3.259652	2.249984	-1.558246
C	-3.046561	3.753912	-1.407722
C	-3.815609	4.428197	-0.269267
C	-2.196514	-0.816803	0.635795
C	-4.229831	-0.601289	-0.801271
C	-3.454614	5.907901	-0.202050
C	-5.322273	4.250864	-0.416088
C	-0.746715	-0.522899	0.826843
C	0.225559	-1.408061	0.580696
C	1.656862	-1.154884	0.724127
C	2.074843	0.207061	1.176605
C	2.484694	-2.182269	0.431780
C	3.947210	-2.197880	0.488495
C	5.825491	-3.611625	0.155513
C	6.084464	-5.038116	-0.257550
H	-2.212951	-0.285551	-1.437860
H	-1.819641	1.779660	-0.055460
H	-3.469578	1.677603	0.518702
H	-4.306857	2.045978	-1.795931
H	-2.685949	1.906913	-2.425563
H	-1.976567	3.944338	-1.268732
H	-3.320613	4.246786	-2.347624
H	-3.511277	3.969109	0.677924
H	-2.331574	-1.891513	0.488393
H	-2.746854	-0.548076	1.544643
H	-4.221693	-1.683193	-0.944945
H	-4.883862	-0.385342	0.047296
H	-4.684521	-0.161352	-1.689249
H	-3.737703	6.423251	-1.123420
H	-2.381549	6.051788	-0.061444
H	-3.964646	6.407862	0.623555
H	-5.860083	4.773857	0.376943
H	-5.671891	4.653324	-1.370522
H	-5.622062	3.202623	-0.371255
H	-0.490417	0.474549	1.169047
H	-0.050593	-2.404244	0.245735
H	3.148201	0.325670	1.247955
H	1.641528	0.425416	2.154249
H	1.692478	0.964957	0.490766
H	2.033281	-3.116638	0.118608
H	6.221795	-3.419748	1.154786
H	6.304426	-2.915443	-0.536126
H	5.628672	-5.748113	0.432668
H	5.714022	-5.241097	-1.262447
H	7.159139	-5.218345	-0.257230

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	1.435282
O1	C17	1.334093
O2	C17	1.214706
C3	H20	1.096779
C3	C4	1.529923
C3	C9	1.524373
C3	C8	1.539462
C4	H22	1.095868
C4	C5	1.525121
C4	H21	1.094956
C5	H24	1.095021
C5	H23	1.093047
C5	C6	1.526389
C6	C7	1.530417
C6	H26	1.096104
C6	H25	1.095658
C7	H27	1.095696
C7	C10	1.524585
C7	C11	1.524152
C8	C12	1.491575
C8	H29	1.095944
C8	H28	1.093147
C9	H30	1.091432
C9	H32	1.090318
C9	H31	1.092912
C10	H34	1.091761
C10	H35	1.091658
C10	H33	1.092999
C11	H38	1.091189
C11	H37	1.093230
C11	H36	1.091632
C12	C13	1.337691
C12	H39	1.085216
C13	C14	1.460582
C13	H40	1.086664
C14	C15	1.494770
C14	C16	1.351404
C15	H42	1.091434
C15	H41	1.082246
C15	H43	1.091322
C16	C17	1.463699
C16	H44	1.083926
C18	H45	1.091980
C18	C19	1.507503
C18	H46	1.091976
C19	H49	1.089683
C19	H48	1.090067
C19	H47	1.090066

Solvation input


CPCM Dielectric	-0.02081577Eh
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	-816.41523526	Eh
Nuclear Repulsion	1368.93545356	Eh
Electronic Energy	-2185.35068882	Eh
One Electron Energy	-3823.05114111	Eh
Two Electron Energy	1637.70045229	Eh
Potential Energy	-1628.86808709	Eh
Kinetic Energy	812.45285183	Eh
Virial Ratio	2.00487706
Dispersion correction	-0.018830993	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.57559	27.43298	-1.14261
y	18.81060	-19.21355	-0.40295
z	-5.28595	5.10086	-0.18509
μ [Debye]			3.11533

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41523526	Eh
Final Single Point Energy	-816.43406625
CPCM Dielectric	-0.02081577	Eh
Nuclear Repulsion	1368.93545356	Eh
Dispersion correction	-0.018830993	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License