Hydroprene_CONF348_water

Title:	Hydroprene_CONF348_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350599
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_CONF348_water
O	4.395333	-2.446851	1.433998
O	4.219337	-1.946077	-0.733118
C	-3.245689	0.093889	0.120446
C	-2.480920	1.239087	0.785658
C	-2.947508	2.644535	0.414961
C	-2.755806	2.975842	-1.061578
C	-2.933025	4.454969	-1.406134
C	-2.562939	-1.253638	0.403308
C	-4.699492	0.048202	0.573507
C	-2.546654	4.714190	-2.857605
C	-4.354448	4.938269	-1.139466
C	-1.208943	-1.349159	-0.211176
C	-0.080529	-1.612224	0.456885
C	1.250697	-1.683210	-0.141459
C	1.358115	-1.416090	-1.608807
C	2.275022	-1.983974	0.687589
C	3.694037	-2.110091	0.349865
C	5.812812	-2.621189	1.292068
C	6.362794	-3.040277	2.631705
H	-3.231053	0.241006	-0.965797
H	-1.417994	1.157204	0.535239
H	-2.544260	1.110203	1.872224
H	-2.374546	3.361426	1.012213
H	-3.992136	2.785712	0.705151
H	-1.747357	2.665987	-1.359412
H	-3.445924	2.386271	-1.675923
H	-2.252048	5.030575	-0.767304
H	-3.189138	-2.048892	-0.016918
H	-2.509214	-1.429142	1.482066
H	-4.768768	-0.092910	1.654974
H	-5.232951	0.967166	0.327247
H	-5.236269	-0.774463	0.097596
H	-2.626056	5.773266	-3.110023
H	-3.197081	4.163996	-3.542221
H	-1.519467	4.404057	-3.059053
H	-5.076750	4.367221	-1.728847
H	-4.635122	4.839614	-0.090030
H	-4.470739	5.990013	-1.408048
H	-1.173408	-1.173904	-1.282936
H	-0.135004	-1.780905	1.528849
H	0.958653	-0.426832	-1.838190
H	0.752917	-2.133374	-2.165937
H	2.372061	-1.467454	-1.982851
H	2.040194	-2.157812	1.731432
H	6.268215	-1.685211	0.961631
H	6.018458	-3.381276	0.535651
H	7.440193	-3.179251	2.545152
H	6.186124	-2.284130	3.396663
H	5.932102	-3.983798	2.966994

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	1.435195
O1	C17	1.334379
O2	C17	1.214781
C3	C8	1.536876
C3	H20	1.096258
C3	C9	1.523448
C3	C4	1.529332
C4	C5	1.526566
C4	H22	1.096015
C4	H21	1.095092
C5	H24	1.093338
C5	H23	1.094956
C5	C6	1.525346
C6	C7	1.529033
C6	H26	1.096028
C6	H25	1.096214
C7	H27	1.096885
C7	C11	1.524839
C7	C10	1.524220
C8	H29	1.094261
C8	H28	1.095967
C8	C12	1.489973
C9	H30	1.092832
C9	H31	1.090742
C9	H32	1.091512
C10	H34	1.092917
C10	H33	1.091632
C10	H35	1.091731
C11	H37	1.090792
C11	H38	1.091708
C11	H36	1.093246
C12	H39	1.086576
C12	C13	1.337470
C13	H40	1.086521
C13	C14	1.461238
C14	C15	1.495327
C14	C16	1.351674
C15	H41	1.091246
C15	H43	1.081958
C15	H42	1.091400
C16	C17	1.464092
C16	H44	1.083961
C18	H46	1.091874
C18	C19	1.507562
C18	H45	1.092078
C19	H48	1.090014
C19	H47	1.089768
C19	H49	1.090021

Solvation input


CPCM Dielectric	-0.02068005Eh
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	-816.41597036	Eh
Nuclear Repulsion	1382.72234841	Eh
Electronic Energy	-2199.13831876	Eh
One Electron Energy	-3850.72862518	Eh
Two Electron Energy	1651.59030641	Eh
Potential Energy	-1628.86800260	Eh
Kinetic Energy	812.45203224	Eh
Virial Ratio	2.00487898
Dispersion correction	-0.019079189	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.22854	24.17479	-1.05375
y	19.90344	-19.84407	0.05937
z	-3.30063	3.95394	0.65331
μ [Debye]			3.15502

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41597036	Eh
Final Single Point Energy	-816.43504955
CPCM Dielectric	-0.02068005	Eh
Nuclear Repulsion	1382.72234841	Eh
Dispersion correction	-0.019079189	Eh

Report data

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