Hydroprene_CONF420_water

Title:	Hydroprene_CONF420_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350578
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_CONF420_water
O	3.642614	-0.773564	-0.801601
O	3.191973	-0.935521	1.383405
C	-4.245318	-0.495968	-0.493511
C	-3.519490	0.723361	-1.081021
C	-2.617221	1.508642	-0.127551
C	-1.622482	2.379310	-0.885458
C	-0.720729	3.251708	-0.011069
C	-3.373855	-1.767816	-0.537227
C	-4.822947	-0.236648	0.892953
C	0.185057	2.419527	0.891491
C	0.114792	4.183815	-0.881068
C	-2.117437	-1.683501	0.258377
C	-0.895504	-1.624688	-0.283570
C	0.345271	-1.450609	0.464033
C	0.259730	-1.480048	1.956290
C	1.463940	-1.234737	-0.263573
C	2.816831	-0.976117	0.229008
C	5.031856	-0.531764	-0.536764
C	5.803034	-1.814276	-0.324346
H	-5.088770	-0.711963	-1.156893
H	-4.263741	1.411747	-1.492944
H	-2.926736	0.387112	-1.939329
H	-2.077740	0.827978	0.532714
H	-3.228941	2.138185	0.526543
H	-0.991513	1.734934	-1.510614
H	-2.172760	3.024535	-1.579769
H	-1.363499	3.869869	0.627262
H	-3.131405	-1.987656	-1.579985
H	-3.975382	-2.604411	-0.165898
H	-5.395893	-1.097665	1.242247
H	-4.051481	-0.035235	1.637658
H	-5.497272	0.621792	0.883454
H	0.832428	3.058715	1.495040
H	0.831250	1.764476	0.300386
H	-0.378985	1.790647	1.582116
H	-0.514378	4.813773	-1.512715
H	0.740317	4.843669	-0.277139
H	0.777122	3.615658	-1.539107
H	-2.230685	-1.639928	1.337310
H	-0.803137	-1.655951	-1.365769
H	-0.272310	-2.373162	2.285910
H	-0.316319	-0.623168	2.313644
H	1.225609	-1.460812	2.444373
H	1.365455	-1.230519	-1.342941
H	5.146457	0.145596	0.310458
H	5.393340	-0.014244	-1.423813
H	6.861648	-1.577393	-0.213794
H	5.487151	-2.344187	0.573673
H	5.700619	-2.484735	-1.177710

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	1.434782
O1	C17	1.336076
O2	C17	1.214501
C3	H20	1.094596
C3	C8	1.542387
C3	C9	1.524200
C3	C4	1.535825
C4	H22	1.095953
C4	C5	1.529660
C4	H21	1.094288
C5	H23	1.091006
C5	H24	1.094698
C5	C6	1.523808
C6	H26	1.095988
C6	H25	1.097343
C6	C7	1.529311
C7	H27	1.096696
C7	C11	1.524407
C7	C10	1.525643
C8	H29	1.095268
C8	H28	1.092912
C8	C12	1.489524
C9	H31	1.091014
C9	H30	1.091615
C9	H32	1.091661
C10	H34	1.093646
C10	H33	1.091752
C10	H35	1.091145
C11	H36	1.091641
C11	H38	1.092931
C11	H37	1.091521
C12	H39	1.085735
C12	C13	1.338016
C13	H40	1.086584
C13	C14	1.459019
C14	C15	1.494997
C14	C16	1.351825
C15	H43	1.082367
C15	H41	1.090582
C15	H42	1.092601
C16	H44	1.083860
C16	C17	1.462817
C18	H46	1.088739
C18	H45	1.090750
C18	C19	1.511514
C19	H49	1.090062
C19	H47	1.090412
C19	H48	1.089507

Solvation input


CPCM Dielectric	-0.02044368Eh
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	-816.41071416	Eh
Nuclear Repulsion	1494.36634958	Eh
Electronic Energy	-2310.77706374	Eh
One Electron Energy	-4074.33415960	Eh
Two Electron Energy	1763.55709586	Eh
Potential Energy	-1628.87046956	Eh
Kinetic Energy	812.45975540	Eh
Virial Ratio	2.00486296
Dispersion correction	-0.023400286	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.31750	12.21410	-1.10341
y	11.53163	-11.56388	-0.03225
z	-0.19908	-0.52136	-0.72044
μ [Debye]			3.35053

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41071416	Eh
Final Single Point Energy	-816.43411444
CPCM Dielectric	-0.02044368	Eh
Nuclear Repulsion	1494.36634958	Eh
Dispersion correction	-0.023400286	Eh

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