Hydroprene_CONF123_water

Title:	Hydroprene_CONF123_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350689
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_CONF123_water
O	3.453961	-0.612211	0.952615
O	3.147812	-1.387474	-1.118369
C	-4.202999	-0.216866	0.219356
C	-3.299577	0.951760	0.637380
C	-2.357740	1.459226	-0.455908
C	-1.159610	2.204480	0.118051
C	-0.241308	2.864106	-0.911676
C	-3.532729	-1.575797	0.507426
C	-5.546181	-0.165030	0.936832
C	0.882627	3.615889	-0.208448
C	0.338718	1.859789	-1.902081
C	-2.228974	-1.749939	-0.189503
C	-1.038449	-1.664134	0.414255
C	0.248209	-1.677027	-0.274256
C	0.252394	-2.031981	-1.726943
C	1.324715	-1.299266	0.450944
C	2.698675	-1.126400	-0.019770
C	4.837518	-0.356279	0.669626
C	5.442157	0.303830	1.882682
H	-4.390698	-0.148262	-0.858644
H	-2.714921	0.646983	1.513437
H	-3.916391	1.788614	0.978631
H	-2.913696	2.113202	-1.136268
H	-2.009566	0.623694	-1.066089
H	-1.517273	2.974164	0.811296
H	-0.569225	1.505758	0.725207
H	-0.836413	3.591940	-1.476482
H	-4.216098	-2.372225	0.196846
H	-3.395279	-1.670912	1.588796
H	-5.413951	-0.200136	2.020874
H	-6.083812	0.754686	0.700984
H	-6.185301	-1.004005	0.655476
H	1.513231	2.928632	0.361668
H	0.493624	4.361048	0.488368
H	1.525457	4.135313	-0.921553
H	0.926610	1.095180	-1.386467
H	-0.434553	1.350690	-2.478507
H	1.001081	2.352611	-2.616433
H	-2.280633	-1.895254	-1.264586
H	-1.007890	-1.491631	1.486531
H	-0.225935	-1.238398	-2.305957
H	-0.328767	-2.938423	-1.897943
H	1.246308	-2.184561	-2.127908
H	1.165262	-1.048366	1.493409
H	4.924551	0.291441	-0.204918
H	5.346536	-1.296031	0.444578
H	4.959991	1.256154	2.104250
H	5.378410	-0.332960	2.765033
H	6.496405	0.502256	1.691677

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	1.435205
O1	C17	1.334309
O2	C17	1.215238
C3	C8	1.542381
C3	H20	1.096367
C3	C9	1.523679
C3	C4	1.535123
C4	H21	1.096443
C4	H22	1.094183
C4	C5	1.529659
C5	H24	1.091632
C5	C6	1.523269
C5	H23	1.095291
C6	H25	1.095867
C6	H26	1.097910
C6	C7	1.529288
C7	C10	1.524118
C7	C11	1.525118
C7	H27	1.096767
C8	H29	1.094212
C8	H28	1.094418
C8	C12	1.488561
C9	H30	1.092641
C9	H32	1.091565
C9	H31	1.091123
C10	H34	1.091851
C10	H33	1.093168
C10	H35	1.091582
C11	H36	1.093664
C11	H38	1.091740
C11	H37	1.090595
C12	H39	1.086089
C12	C13	1.337623
C13	H40	1.086493
C13	C14	1.459350
C14	C15	1.495429
C14	C16	1.351845
C15	H42	1.090241
C15	H43	1.082552
C15	H41	1.092625
C16	H44	1.084025
C16	C17	1.462607
C18	H45	1.091761
C18	H46	1.092190
C18	C19	1.507593
C19	H47	1.090182
C19	H49	1.089631
C19	H48	1.090004

Solvation input


CPCM Dielectric	-0.02081070Eh
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	-816.41295086	Eh
Nuclear Repulsion	1503.51242359	Eh
Electronic Energy	-2319.92537444	Eh
One Electron Energy	-4092.50140277	Eh
Two Electron Energy	1772.57602833	Eh
Potential Energy	-1628.86984662	Eh
Kinetic Energy	812.45689576	Eh
Virial Ratio	2.00486925
Dispersion correction	-0.023615753	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.63630	11.50451	-1.13179
y	13.59742	-13.21756	0.37986
z	0.32730	0.27631	0.60361
μ [Debye]			3.40030

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41295086	Eh
Final Single Point Energy	-816.43656661
CPCM Dielectric	-0.0208107	Eh
Nuclear Repulsion	1503.51242359	Eh
Dispersion correction	-0.023615753	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License