Hydroprene_CONF96_water

Title:	Hydroprene_CONF96_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350495
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_CONF96_water
O	4.008370	-1.311093	1.417669
O	3.781733	-0.949202	-0.778004
C	-3.789478	-0.085500	0.138783
C	-3.182227	1.015274	1.014022
C	-3.480274	2.440432	0.552671
C	-2.922303	2.797729	-0.826390
C	-1.426911	2.541789	-1.025189
C	-3.025310	-1.410760	0.304898
C	-5.269251	-0.279211	0.444573
C	-1.014978	2.886278	-2.451549
C	-0.573162	3.309026	-0.023144
C	-1.670930	-1.333660	-0.309928
C	-0.518800	-1.371927	0.368197
C	0.808832	-1.217274	-0.220638
C	0.886671	-0.991485	-1.696503
C	1.857521	-1.277379	0.629774
C	3.280394	-1.158400	0.308220
C	5.439289	-1.286601	1.315277
C	5.998259	-2.619452	0.872008
H	-3.699305	0.205131	-0.914091
H	-2.098220	0.885521	1.075599
H	-3.549244	0.885914	2.038046
H	-3.081646	3.134435	1.297841
H	-4.561090	2.611533	0.544067
H	-3.473226	2.249815	-1.597364
H	-3.125041	3.857538	-1.018524
H	-1.237213	1.471924	-0.880468
H	-3.593665	-2.205822	-0.189125
H	-2.958237	-1.673857	1.364714
H	-5.727036	-1.000779	-0.234384
H	-5.413165	-0.644295	1.464369
H	-5.823538	0.656087	0.349798
H	0.042295	2.674174	-2.622699
H	-1.176132	3.946014	-2.665093
H	-1.587637	2.312646	-3.183053
H	-0.785491	3.021118	1.007665
H	0.490105	3.130989	-0.195072
H	-0.744020	4.385635	-0.106227
H	-1.658897	-1.193316	-1.387071
H	-0.552195	-1.510765	1.445235
H	0.348839	-0.078338	-1.962397
H	0.397533	-1.807616	-2.230529
H	1.900549	-0.904554	-2.064856
H	1.642657	-1.445019	1.678869
H	5.781581	-1.046761	2.320658
H	5.761219	-0.479987	0.655212
H	5.693299	-3.420808	1.545086
H	5.692292	-2.881322	-0.140195
H	7.087439	-2.570446	0.886495

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	1.335718
O1	C18	1.434787
O2	C17	1.214490
C3	C8	1.538786
C3	H20	1.095966
C3	C9	1.523404
C3	C4	1.531829
C4	H22	1.095473
C4	C5	1.527335
C4	H21	1.093480
C5	H24	1.094309
C5	H23	1.093537
C5	C6	1.529968
C6	H26	1.095999
C6	H25	1.094590
C6	C7	1.530106
C7	C10	1.524095
C7	H27	1.096148
C7	C11	1.523691
C8	H29	1.094042
C8	H28	1.095084
C8	C12	1.489396
C9	H32	1.091329
C9	H31	1.092695
C9	H30	1.091426
C10	H33	1.091836
C10	H35	1.091829
C10	H34	1.092983
C11	H37	1.091693
C11	H38	1.093244
C11	H36	1.091120
C12	H39	1.086314
C12	C13	1.337431
C13	C14	1.460565
C13	H40	1.086463
C14	C16	1.351504
C14	C15	1.495064
C15	H43	1.082215
C15	H41	1.092612
C15	H42	1.091105
C16	C17	1.463598
C16	H44	1.083914
C18	C19	1.511763
C18	H46	1.090849
C18	H45	1.088797
C19	H49	1.090378
C19	H48	1.089379
C19	H47	1.090049

Solvation input


CPCM Dielectric	-0.02012074Eh
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	-816.41333952	Eh
Nuclear Repulsion	1469.11873955	Eh
Electronic Energy	-2285.53207907	Eh
One Electron Energy	-4023.54273923	Eh
Two Electron Energy	1738.01066016	Eh
Potential Energy	-1628.86841059	Eh
Kinetic Energy	812.45507107	Eh
Virial Ratio	2.00487198
Dispersion correction	-0.022655008	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.77563	17.70813	-1.06749
y	11.75129	-11.96448	-0.21319
z	-3.39583	3.97687	0.58104
μ [Debye]			3.13642

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41333952	Eh
Final Single Point Energy	-816.43599452
CPCM Dielectric	-0.02012074	Eh
Nuclear Repulsion	1469.11873955	Eh
Dispersion correction	-0.022655008	Eh

Report data

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