Hydroprene_CONF747_water

Title:	Hydroprene_CONF747_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350522
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_CONF747_water
O	4.308768	-1.618840	0.081091
O	3.270289	-3.262429	1.176508
C	-3.641020	0.094354	-0.214224
C	-2.988560	0.916553	0.898686
C	-2.091068	2.065936	0.446141
C	-2.806900	3.118237	-0.392256
C	-1.943230	4.318244	-0.788040
C	-2.608804	-0.503460	-1.187154
C	-4.544960	-0.979287	0.382128
C	-2.681746	5.192090	-1.795110
C	-1.521966	5.148859	0.419355
C	-1.598087	-1.373537	-0.520252
C	-0.277065	-1.167369	-0.570646
C	0.729971	-1.993483	0.091077
C	0.244244	-3.148355	0.906771
C	2.021227	-1.634628	-0.085054
C	3.214389	-2.277346	0.467945
C	5.582774	-2.105488	0.527551
C	6.646691	-1.195515	-0.031667
H	-4.276153	0.756967	-0.810929
H	-2.407335	0.244571	1.539784
H	-3.781821	1.322315	1.535686
H	-1.234805	1.679931	-0.116420
H	-1.670161	2.531105	1.341524
H	-3.187332	2.652624	-1.307267
H	-3.688835	3.479322	0.151524
H	-1.037224	3.935643	-1.273441
H	-2.105964	0.294354	-1.739096
H	-3.152325	-1.098872	-1.929345
H	-3.995970	-1.665073	1.030835
H	-5.334782	-0.529213	0.986224
H	-5.025574	-1.573960	-0.396969
H	-2.075375	6.043948	-2.108898
H	-3.605594	5.588163	-1.365642
H	-2.950232	4.630560	-2.691995
H	-0.933596	4.575363	1.136497
H	-0.915467	6.004258	0.115791
H	-2.397186	5.537690	0.946617
H	-1.986641	-2.217963	0.040821
H	0.097379	-0.319984	-1.138794
H	-0.435184	-2.795719	1.684562
H	1.041446	-3.705816	1.380754
H	-0.327442	-3.836441	0.281595
H	2.220199	-0.766744	-0.703137
H	5.728710	-3.130708	0.180888
H	5.614087	-2.111196	1.619098
H	6.528522	-0.171094	0.321787
H	7.624105	-1.548962	0.295600
H	6.642864	-1.191726	-1.121696

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	1.435007
O1	C17	1.334523
O2	C17	1.214732
C3	H20	1.094763
C3	C8	1.539300
C3	C4	1.529799
C3	C9	1.524942
C4	H22	1.095297
C4	H21	1.095623
C4	C5	1.526882
C5	H24	1.093277
C5	C6	1.524028
C5	H23	1.094834
C6	C7	1.530551
C6	H26	1.097218
C6	H25	1.094883
C7	C10	1.524206
C7	H27	1.096743
C7	C11	1.524856
C8	C12	1.491087
C8	H29	1.095800
C8	H28	1.092701
C9	H30	1.092023
C9	H31	1.091475
C9	H32	1.091613
C10	H35	1.091697
C10	H33	1.091701
C10	H34	1.093074
C11	H37	1.091650
C11	H36	1.090582
C11	H38	1.093254
C12	C13	1.337963
C12	H39	1.085740
C13	H40	1.086767
C13	C14	1.460980
C14	C16	1.351718
C14	C15	1.494997
C15	H42	1.082106
C15	H41	1.091299
C15	H43	1.091390
C16	C17	1.463738
C16	H44	1.083900
C18	H46	1.092011
C18	H45	1.092039
C18	C19	1.507546
C19	H48	1.089664
C19	H47	1.090106
C19	H49	1.090042

Solvation input


CPCM Dielectric	-0.02098443Eh
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	-816.41505052	Eh
Nuclear Repulsion	1408.09580716	Eh
Electronic Energy	-2224.51085767	Eh
One Electron Energy	-3901.41581489	Eh
Two Electron Energy	1676.90495721	Eh
Potential Energy	-1628.86380668	Eh
Kinetic Energy	812.44875616	Eh
Virial Ratio	2.00488190
Dispersion correction	-0.019830074	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.70032	18.96734	-0.73298
y	21.30621	-20.46607	0.84015
z	-2.03206	1.40962	-0.62244
μ [Debye]			3.24568

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41505052	Eh
Final Single Point Energy	-816.43488059
CPCM Dielectric	-0.02098443	Eh
Nuclear Repulsion	1408.09580716	Eh
Dispersion correction	-0.019830074	Eh

Report data

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