Hydroprene_CONF235_water

Title:	Hydroprene_CONF235_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350641
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_CONF235_water
O	3.940668	-3.464193	1.261880
O	4.372395	-1.335810	0.726215
C	-3.256932	-0.181538	0.463211
C	-3.077091	1.332180	0.584621
C	-3.348895	2.113992	-0.694909
C	-3.311506	3.621345	-0.473278
C	-3.658741	4.459111	-1.704781
C	-2.380790	-0.817508	-0.634529
C	-3.021492	-0.858394	1.807630
C	-3.777697	5.931492	-1.327744
C	-2.643573	4.280339	-2.828363
C	-0.926402	-0.535603	-0.468123
C	-0.026510	-1.443325	-0.073487
C	1.398505	-1.188925	0.122886
C	1.896719	0.191387	-0.163408
C	2.144232	-2.229730	0.555698
C	3.580682	-2.250052	0.837149
C	5.321555	-3.711254	1.563541
C	6.133115	-4.009246	0.323280
H	-4.296077	-0.368730	0.169743
H	-2.065407	1.555587	0.942422
H	-3.752778	1.690628	1.368506
H	-4.331440	1.832304	-1.090356
H	-2.620867	1.834004	-1.461259
H	-4.011097	3.873815	0.331136
H	-2.318160	3.913864	-0.111733
H	-4.636205	4.124968	-2.073175
H	-2.703841	-0.443704	-1.610338
H	-2.554156	-1.896626	-0.638620
H	-3.184935	-1.936011	1.747270
H	-2.002124	-0.698538	2.165198
H	-3.699472	-0.464957	2.567135
H	-2.828806	6.316117	-0.945262
H	-4.531242	6.086532	-0.553270
H	-4.057570	6.544130	-2.186789
H	-1.643333	4.573949	-2.499025
H	-2.585568	3.248306	-3.176175
H	-2.899242	4.897603	-3.691741
H	-0.608225	0.482245	-0.672697
H	-0.363696	-2.456535	0.127611
H	1.676333	0.463127	-1.197050
H	2.960515	0.307660	-0.002420
H	1.376286	0.915188	0.466381
H	1.637150	-3.173164	0.722447
H	5.305866	-4.576988	2.223652
H	5.743891	-2.876344	2.124089
H	5.724591	-4.859521	-0.222978
H	6.187523	-3.156342	-0.351979
H	7.151490	-4.263243	0.618631

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	1.335711
O1	C18	1.434882
O2	C17	1.214477
C3	C4	1.529191
C3	C9	1.523492
C3	H20	1.095895
C3	C8	1.541790
C4	C5	1.523911
C4	H22	1.095223
C4	H21	1.096101
C5	C6	1.524018
C5	H24	1.093485
C5	H23	1.095957
C6	H26	1.096822
C6	C7	1.529387
C6	H25	1.095559
C7	C10	1.524537
C7	H27	1.096723
C7	C11	1.524783
C8	H29	1.092963
C8	H28	1.093753
C8	C12	1.490774
C9	H30	1.091611
C9	H32	1.091466
C9	H31	1.092026
C10	H33	1.092988
C10	H34	1.091640
C10	H35	1.091610
C11	H38	1.091697
C11	H37	1.090610
C11	H36	1.093229
C12	C13	1.337723
C12	H39	1.085864
C13	C14	1.460804
C13	H40	1.086614
C14	C15	1.495140
C14	C16	1.351558
C15	H42	1.082173
C15	H41	1.091251
C15	H43	1.091500
C16	H44	1.083977
C16	C17	1.463904
C18	H45	1.088801
C18	H46	1.090714
C18	C19	1.511845
C19	H48	1.089211
C19	H49	1.090337
C19	H47	1.090072

Solvation input


CPCM Dielectric	-0.02025135Eh
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	-816.41499078	Eh
Nuclear Repulsion	1389.23501699	Eh
Electronic Energy	-2205.65000777	Eh
One Electron Energy	-3863.72689033	Eh
Two Electron Energy	1658.07688257	Eh
Potential Energy	-1628.86850191	Eh
Kinetic Energy	812.45351113	Eh
Virial Ratio	2.00487595
Dispersion correction	-0.019529897	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.46801	21.20231	-1.26570
y	19.94502	-20.29325	-0.34823
z	-6.40018	6.23413	-0.16606
μ [Debye]			3.36328

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41499078	Eh
Final Single Point Energy	-816.43452068
CPCM Dielectric	-0.02025135	Eh
Nuclear Repulsion	1389.23501699	Eh
Dispersion correction	-0.019529897	Eh

Report data

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