Hydroprene_CONF362_water

Title:	Hydroprene_CONF362_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350594
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_CONF362_water
O	4.930440	-2.481064	1.160629
O	3.784729	-4.040071	0.048655
C	-2.529488	0.486950	0.179787
C	-3.421061	1.727980	0.115953
C	-3.921485	2.083599	-1.279946
C	-5.006430	3.157499	-1.280900
C	-4.602722	4.512532	-0.695862
C	-1.199485	0.710620	-0.556776
C	-2.284727	0.081930	1.628251
C	-3.419776	5.124242	-1.436683
C	-5.794060	5.463264	-0.713345
C	-0.380645	-0.530058	-0.645577
C	0.844292	-0.672353	-0.127638
C	1.647071	-1.891226	-0.185844
C	1.053634	-3.074311	-0.880564
C	2.862602	-1.843811	0.403160
C	3.858996	-2.911704	0.492628
C	6.023988	-3.391326	1.345730
C	7.103487	-2.664796	2.107440
H	-3.058061	-0.333474	-0.321634
H	-2.880145	2.574602	0.553195
H	-4.289793	1.560329	0.762185
H	-4.330197	1.182132	-1.747911
H	-3.090666	2.398098	-1.917412
H	-5.350666	3.313603	-2.309781
H	-5.873113	2.780688	-0.726604
H	-4.309596	4.367872	0.349993
H	-0.635917	1.506596	-0.059982
H	-1.408138	1.054950	-1.574761
H	-1.695361	-0.833084	1.704602
H	-1.746370	0.864916	2.168301
H	-3.226768	-0.091919	2.151073
H	-2.521953	4.508814	-1.360903
H	-3.171132	6.108622	-1.035702
H	-3.645900	5.249810	-2.498971
H	-6.132901	5.650348	-1.735610
H	-6.639860	5.054626	-0.156781
H	-5.543384	6.428072	-0.268420
H	-0.850868	-1.363062	-1.160889
H	1.292073	0.171457	0.389999
H	0.113948	-3.355387	-0.402144
H	1.703248	-3.940080	-0.886625
H	0.812825	-2.821277	-1.914514
H	3.155006	-0.911101	0.871572
H	6.394786	-3.726207	0.374789
H	5.684103	-4.269968	1.898011
H	6.758019	-2.342704	3.089854
H	7.947783	-3.337324	2.256430
H	7.465330	-1.793210	1.561862

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	1.334042
O1	C18	1.434812
O2	C17	1.214841
C3	C9	1.523810
C3	C4	1.529422
C3	H20	1.097227
C3	C8	1.536705
C4	C5	1.524934
C4	H21	1.095691
C4	H22	1.095636
C5	C6	1.526554
C5	H23	1.094842
C5	H24	1.093404
C6	H25	1.096113
C6	C7	1.530152
C6	H26	1.095614
C7	H27	1.095747
C7	C11	1.524298
C7	C10	1.523931
C8	H29	1.094711
C8	C12	1.489183
C8	H28	1.094528
C9	H30	1.091069
C9	H31	1.092954
C9	H32	1.091333
C10	H34	1.091611
C10	H35	1.093323
C10	H33	1.091137
C11	H38	1.091628
C11	H37	1.091845
C11	H36	1.093087
C12	C13	1.337527
C12	H39	1.086532
C13	H40	1.086495
C13	C14	1.460648
C14	C16	1.351551
C14	C15	1.494822
C15	H42	1.082401
C15	H43	1.091361
C15	H41	1.091283
C16	H44	1.083909
C16	C17	1.463284
C18	C19	1.507769
C18	H46	1.092038
C18	H45	1.091954
C19	H47	1.090059
C19	H48	1.089646
C19	H49	1.090068

Solvation input


CPCM Dielectric	-0.02090708Eh
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	-816.41605006	Eh
Nuclear Repulsion	1358.50480490	Eh
Electronic Energy	-2174.92085495	Eh
One Electron Energy	-3802.19720695	Eh
Two Electron Energy	1627.27635200	Eh
Potential Energy	-1628.87289517	Eh
Kinetic Energy	812.45684511	Eh
Virial Ratio	2.00487313
Dispersion correction	-0.018946022	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.15127	26.50936	-0.64191
y	24.18256	-23.09819	1.08437
z	-1.70341	1.88096	0.17755
μ [Debye]			3.23460

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41605006	Eh
Final Single Point Energy	-816.43499608
CPCM Dielectric	-0.02090708	Eh
Nuclear Repulsion	1358.5048049	Eh
Dispersion correction	-0.018946022	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License