Hydroprene_CONF380_water

Title:	Hydroprene_CONF380_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350588
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_CONF380_water
O	4.784772	-1.926084	0.031769
O	3.725601	-3.893836	0.139874
C	-2.759279	0.126210	-0.705842
C	-3.687416	1.338608	-0.611850
C	-2.992706	2.662528	-0.314071
C	-3.948948	3.847219	-0.382011
C	-3.322283	5.196196	-0.025557
C	-2.052916	-0.142912	0.634392
C	-3.534052	-1.095538	-1.186702
C	-2.243283	5.610143	-1.020402
C	-4.396221	6.273702	0.065909
C	-1.091265	-1.282716	0.574564
C	0.234060	-1.120873	0.493646
C	1.217027	-2.196933	0.399517
C	0.707685	-3.601629	0.444053
C	2.509379	-1.821500	0.274916
C	3.688211	-2.679901	0.148512
C	6.061559	-2.570568	-0.081994
C	6.613650	-2.987491	1.262106
H	-1.982398	0.352885	-1.446093
H	-4.456140	1.146301	0.145987
H	-4.220748	1.433289	-1.563981
H	-2.171795	2.797987	-1.025174
H	-2.534802	2.638426	0.679417
H	-4.383357	3.910887	-1.387018
H	-4.787415	3.659174	0.297799
H	-2.856239	5.099240	0.962518
H	-2.816944	-0.351173	1.391536
H	-1.521267	0.755556	0.953895
H	-4.295809	-1.388862	-0.460217
H	-4.041204	-0.887393	-2.130358
H	-2.886443	-1.957845	-1.352017
H	-2.654802	5.689478	-2.030055
H	-1.416380	4.899810	-1.055789
H	-1.821648	6.583099	-0.761165
H	-4.899355	6.409295	-0.894844
H	-5.159186	6.016937	0.803334
H	-3.971851	7.237959	0.351953
H	-1.514895	-2.281793	0.576986
H	0.633205	-0.110110	0.490512
H	0.026532	-3.780070	-0.390065
H	0.131005	-3.761927	1.356367
H	1.492396	-4.346019	0.404744
H	2.720582	-0.758534	0.258736
H	6.705191	-1.821099	-0.539891
H	6.000742	-3.417040	-0.767345
H	6.684648	-2.138200	1.941745
H	6.012141	-3.762208	1.735867
H	7.619068	-3.386108	1.123808

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	1.434743
O1	C17	1.335783
O2	C17	1.214541
C3	H20	1.096767
C3	C9	1.524522
C3	C4	1.529765
C3	C8	1.538702
C4	H22	1.095427
C4	C5	1.524486
C4	H21	1.096465
C5	H23	1.094491
C5	H24	1.094201
C5	C6	1.523977
C6	C7	1.529545
C6	H25	1.096724
C6	H26	1.095687
C7	C11	1.524050
C7	H27	1.096763
C7	C10	1.524897
C8	H28	1.095618
C8	H29	1.091777
C8	C12	1.492483
C9	H30	1.092746
C9	H32	1.091009
C9	H31	1.091336
C10	H33	1.093179
C10	H35	1.091615
C10	H34	1.090685
C11	H38	1.091651
C11	H37	1.091714
C11	H36	1.092966
C12	C13	1.337620
C12	H39	1.085183
C13	C14	1.460476
C13	H40	1.086724
C14	C16	1.351536
C14	C15	1.494852
C15	H42	1.091133
C15	H41	1.091588
C15	H43	1.082328
C16	H44	1.083866
C16	C17	1.463720
C18	H46	1.090834
C18	C19	1.511699
C18	H45	1.088869
C19	H48	1.089242
C19	H49	1.090361
C19	H47	1.090067

Solvation input


CPCM Dielectric	-0.02029180Eh
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	-816.41478243	Eh
Nuclear Repulsion	1359.53103821	Eh
Electronic Energy	-2175.94582064	Eh
One Electron Energy	-3804.34648230	Eh
Two Electron Energy	1628.40066166	Eh
Potential Energy	-1628.86805173	Eh
Kinetic Energy	812.45326931	Eh
Virial Ratio	2.00487599
Dispersion correction	-0.018522077	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.77181	24.09686	-0.67495
y	23.06414	-22.04868	1.01547
z	-2.18531	2.27591	0.09060
μ [Debye]			3.10780

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41478243	Eh
Final Single Point Energy	-816.4333045
CPCM Dielectric	-0.0202918	Eh
Nuclear Repulsion	1359.53103821	Eh
Dispersion correction	-0.018522077	Eh

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