Hydroprene_CONF798_water

Title:	Hydroprene_CONF798_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350513
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_CONF798_water
O	4.149909	-2.918634	-0.403569
O	4.266122	-1.014126	0.765834
C	-3.269351	-0.381398	-0.428574
C	-3.304213	1.117957	-0.125222
C	-3.677716	1.985959	-1.321308
C	-3.772886	3.474990	-0.998289
C	-2.511562	4.122354	-0.421525
C	-2.637285	-1.185186	0.723086
C	-4.657759	-0.936162	-0.724616
C	-1.302612	3.937233	-1.330883
C	-2.761008	5.603211	-0.159857
C	-1.218445	-0.810927	0.995898
C	-0.172645	-1.519637	0.556664
C	1.230840	-1.165758	0.751956
C	1.525967	0.076835	1.529084
C	2.143300	-2.000957	0.207581
C	3.602151	-1.888748	0.247375
C	5.579257	-3.025148	-0.460216
C	6.151014	-3.656720	0.788284
H	-2.639610	-0.535498	-1.313346
H	-2.323349	1.433989	0.240624
H	-4.005827	1.299319	0.698167
H	-4.641254	1.668681	-1.728394
H	-2.949506	1.822219	-2.122318
H	-4.050790	4.014422	-1.911104
H	-4.597752	3.630808	-0.294491
H	-2.286131	3.650128	0.540924
H	-2.692999	-2.248739	0.477146
H	-3.236761	-1.033459	1.626815
H	-5.120093	-0.451540	-1.584927
H	-4.617576	-2.005306	-0.940554
H	-5.323335	-0.797164	0.130802
H	-1.494052	4.347476	-2.326030
H	-1.034099	2.886701	-1.453936
H	-0.426054	4.448608	-0.928478
H	-3.610816	5.753987	0.508733
H	-1.893026	6.080710	0.298596
H	-2.976330	6.135547	-1.089909
H	-1.050973	0.103388	1.555367
H	-0.361416	-2.432692	-0.001691
H	2.584374	0.268656	1.649558
H	1.075819	0.014489	2.521240
H	1.076871	0.941423	1.036777
H	1.771296	-2.867867	-0.326235
H	6.027623	-2.050098	-0.654986
H	5.772407	-3.655490	-1.326725
H	5.714252	-4.638533	0.971631
H	7.225297	-3.790941	0.658590
H	5.998720	-3.038767	1.672423

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	1.434430
O1	C17	1.335826
O2	C17	1.214340
C3	C4	1.530132
C3	H20	1.096878
C3	C9	1.524166
C3	C8	1.540098
C4	H22	1.096870
C4	H21	1.093533
C4	C5	1.524321
C5	H23	1.093064
C5	H24	1.094860
C5	C6	1.526634
C6	C7	1.530580
C6	H25	1.096106
C6	H26	1.095452
C7	C11	1.524346
C7	H27	1.095502
C7	C10	1.524061
C8	H28	1.093040
C8	H29	1.095043
C8	C12	1.492516
C9	H32	1.092727
C9	H30	1.090296
C9	H31	1.091473
C10	H33	1.093282
C10	H35	1.091690
C10	H34	1.091265
C11	H37	1.091594
C11	H36	1.091751
C11	H38	1.093042
C12	C13	1.337495
C12	H39	1.084908
C13	C14	1.460527
C13	H40	1.086768
C14	C15	1.495013
C14	C16	1.351475
C15	H43	1.091589
C15	H41	1.082375
C15	H42	1.091281
C16	C17	1.463701
C16	H44	1.083919
C18	H45	1.090729
C18	H46	1.088796
C18	C19	1.511470
C19	H49	1.089386
C19	H48	1.090376
C19	H47	1.090107

Solvation input


CPCM Dielectric	-0.02028512Eh
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	-816.41355135	Eh
Nuclear Repulsion	1399.45708232	Eh
Electronic Energy	-2215.87063367	Eh
One Electron Energy	-3884.19548981	Eh
Two Electron Energy	1668.32485613	Eh
Potential Energy	-1628.86861603	Eh
Kinetic Energy	812.45506468	Eh
Virial Ratio	2.00487225
Dispersion correction	-0.019537079	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.64453	21.53557	-1.10897
y	17.59736	-18.05099	-0.45363
z	-3.23137	3.01620	-0.21517
μ [Debye]			3.09420

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41355135	Eh
Final Single Point Energy	-816.43308843
CPCM Dielectric	-0.02028512	Eh
Nuclear Repulsion	1399.45708232	Eh
Dispersion correction	-0.019537079	Eh

Report data

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