Hydroprene_CONF37_water

Title:	Hydroprene_CONF37_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350593
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_CONF37_water
O	3.986844	-0.846609	1.130920
O	3.555091	-1.607014	-0.927711
C	-4.090043	-0.353069	0.147925
C	-3.527073	1.064227	-0.025562
C	-2.709390	1.288154	-1.293631
C	-2.260128	2.735622	-1.481163
C	-1.339815	3.297076	-0.395035
C	-3.108143	-1.296393	0.862209
C	-5.401270	-0.316837	0.925974
C	-0.049983	2.494860	-0.267698
C	-1.031188	4.763040	-0.677191
C	-1.828059	-1.518063	0.135710
C	-0.615995	-1.278124	0.649197
C	0.648466	-1.472534	-0.053941
C	0.582561	-1.973447	-1.461134
C	1.773655	-1.162840	0.628545
C	3.158151	-1.245899	0.161719
C	5.400209	-0.871141	0.887786
C	5.991504	-2.250284	1.075530
H	-4.297752	-0.770268	-0.844945
H	-2.938084	1.321468	0.861981
H	-4.360914	1.775189	-0.041327
H	-3.323169	1.005267	-2.154779
H	-1.843173	0.621768	-1.319397
H	-1.750206	2.826136	-2.447107
H	-3.149401	3.372168	-1.550874
H	-1.864282	3.248589	0.565559
H	-3.602685	-2.267013	0.984534
H	-2.908793	-0.915344	1.868494
H	-5.811664	-1.317717	1.071453
H	-5.259506	0.128861	1.913544
H	-6.152726	0.276588	0.403024
H	-0.234376	1.457766	0.017904
H	0.608161	2.924641	0.489953
H	0.499822	2.484237	-1.212718
H	-0.407991	5.198151	0.106375
H	-0.496217	4.876556	-1.623515
H	-1.943217	5.359740	-0.741344
H	-1.922396	-1.901980	-0.876136
H	-0.545519	-0.893532	1.662859
H	1.554688	-2.118209	-1.914214
H	0.020026	-1.270405	-2.079133
H	0.044469	-2.921867	-1.499182
H	1.659633	-0.805236	1.645501
H	5.814317	-0.179309	1.619415
H	5.622832	-0.475016	-0.104005
H	5.779458	-2.640292	2.071118
H	5.624767	-2.963245	0.338031
H	7.074744	-2.189110	0.967218

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	1.434335
O1	C17	1.336232
O2	C17	1.214423
C3	C8	1.537592
C3	H20	1.096808
C3	C9	1.525119
C3	C4	1.534849
C4	H21	1.095816
C4	H22	1.095904
C4	C5	1.525368
C5	H23	1.094681
C5	C6	1.527144
C5	H24	1.093191
C6	H25	1.096021
C6	H26	1.095836
C6	C7	1.530320
C7	C11	1.524439
C7	H27	1.095517
C7	C10	1.524281
C8	H29	1.094325
C8	H28	1.096193
C8	C12	1.488474
C9	H31	1.092721
C9	H30	1.091489
C9	H32	1.091016
C10	H35	1.093371
C10	H33	1.091391
C10	H34	1.091742
C11	H38	1.091771
C11	H36	1.091637
C11	H37	1.092982
C12	C13	1.338035
C12	H39	1.086335
C13	H40	1.086457
C13	C14	1.459815
C14	C15	1.495142
C14	C16	1.351942
C15	H42	1.092079
C15	H43	1.091096
C15	H41	1.082252
C16	C17	1.463439
C16	H44	1.084012
C18	H45	1.088760
C18	H46	1.090929
C18	C19	1.512254
C19	H47	1.090076
C19	H49	1.090359
C19	H48	1.089364

Solvation input


CPCM Dielectric	-0.02022284Eh
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	-816.41293539	Eh
Nuclear Repulsion	1460.73400622	Eh
Electronic Energy	-2277.14694162	Eh
One Electron Energy	-4006.94812360	Eh
Two Electron Energy	1729.80118198	Eh
Potential Energy	-1628.86309466	Eh
Kinetic Energy	812.45015926	Eh
Virial Ratio	2.00487756
Dispersion correction	-0.022031818	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.36279	16.26236	-1.10043
y	12.71341	-12.56998	0.14343
z	-1.62611	2.30427	0.67815
μ [Debye]			3.30571

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41293539	Eh
Final Single Point Energy	-816.43496721
CPCM Dielectric	-0.02022284	Eh
Nuclear Repulsion	1460.73400622	Eh
Dispersion correction	-0.022031818	Eh

Report data

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