Hydroprene_CONF133_water

Title:	Hydroprene_CONF133_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350681
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_CONF133_water
O	3.914188	-1.017795	1.023192
O	3.429768	-2.521146	-0.559891
C	-4.048152	-0.477532	-0.254276
C	-3.262422	0.594902	-1.014681
C	-2.687950	1.721004	-0.162586
C	-1.851490	2.690957	-0.988738
C	-1.252917	3.857957	-0.201818
C	-3.199026	-1.184241	0.816154
C	-5.323913	0.072940	0.371763
C	-0.243839	3.387524	0.840146
C	-0.605990	4.860255	-1.150623
C	-1.933704	-1.745360	0.267041
C	-0.710967	-1.383968	0.671688
C	0.542753	-1.892912	0.122972
C	0.451331	-2.906324	-0.972113
C	1.682932	-1.393434	0.649580
C	3.059193	-1.724072	0.277981
C	5.322099	-1.179069	0.795685
C	5.810784	-0.348659	-0.369511
H	-4.339243	-1.236644	-0.989182
H	-3.914338	1.022494	-1.783649
H	-2.441443	0.114627	-1.557774
H	-2.076285	1.299461	0.639393
H	-3.495679	2.272306	0.329235
H	-1.038470	2.141218	-1.478834
H	-2.473737	3.091262	-1.796877
H	-2.071235	4.366828	0.321903
H	-3.797256	-2.000755	1.234859
H	-2.982226	-0.501278	1.641576
H	-5.945873	0.572500	-0.373291
H	-5.920919	-0.725582	0.816081
H	-5.109253	0.795626	1.161234
H	0.198904	4.232850	1.370348
H	0.571666	2.831074	0.370072
H	-0.694580	2.737354	1.591005
H	0.217207	4.401331	-1.704149
H	-1.322376	5.239887	-1.881662
H	-0.200373	5.717964	-0.610834
H	-2.047958	-2.475222	-0.529619
H	-0.622136	-0.644985	1.463507
H	1.416181	-3.241188	-1.330083
H	-0.101568	-2.493062	-1.817537
H	-0.108176	-3.778934	-0.630992
H	1.589928	-0.656574	1.439134
H	5.568871	-2.233272	0.662962
H	5.789039	-0.845692	1.720995
H	6.892876	-0.455508	-0.451079
H	5.375067	-0.665042	-1.316489
H	5.592272	0.709110	-0.222908

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	1.336107
O1	C18	1.435264
O2	C17	1.214365
C3	C4	1.531569
C3	C9	1.523978
C3	H20	1.095934
C3	C8	1.538269
C4	H21	1.095053
C4	C5	1.524529
C4	H22	1.095272
C5	H23	1.093162
C5	H24	1.094645
C5	C6	1.524140
C6	C7	1.529517
C6	H25	1.097000
C6	H26	1.095684
C7	H27	1.096758
C7	C10	1.524872
C7	C11	1.524253
C8	H29	1.093052
C8	H28	1.095394
C8	C12	1.489100
C9	H31	1.091546
C9	H30	1.091558
C9	H32	1.091613
C10	H35	1.090723
C10	H33	1.091655
C10	H34	1.093460
C11	H36	1.093003
C11	H38	1.091587
C11	H37	1.091672
C12	H39	1.086471
C12	C13	1.337695
C13	C14	1.460112
C13	H40	1.086722
C14	C15	1.494849
C14	C16	1.351593
C15	H42	1.091432
C15	H43	1.091265
C15	H41	1.082225
C16	C17	1.463387
C16	H44	1.083978
C18	H46	1.088748
C18	H45	1.090805
C18	C19	1.511977
C19	H48	1.089364
C19	H49	1.090007
C19	H47	1.090410

Solvation input


CPCM Dielectric	-0.02025315Eh
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	-816.41477343	Eh
Nuclear Repulsion	1442.70406161	Eh
Electronic Energy	-2259.11883504	Eh
One Electron Energy	-3970.82964450	Eh
Two Electron Energy	1711.71080946	Eh
Potential Energy	-1628.87355066	Eh
Kinetic Energy	812.45877723	Eh
Virial Ratio	2.00486917
Dispersion correction	-0.020530004	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.38138	15.31525	-1.06614
y	18.48069	-17.89517	0.58552
z	-3.48163	3.91814	0.43651
μ [Debye]			3.28476

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41477343	Eh
Final Single Point Energy	-816.43530343
CPCM Dielectric	-0.02025315	Eh
Nuclear Repulsion	1442.70406161	Eh
Dispersion correction	-0.020530004	Eh

Report data

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