Hydroprene_CONF1004_water

Title:	Hydroprene_CONF1004_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350711
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_CONF1004_water
O	4.352424	-3.030144	-0.238809
O	4.366095	-1.422751	1.310065
C	-2.845065	-0.153909	-0.791470
C	-2.729065	1.305594	-0.350474
C	-2.973475	2.309351	-1.472453
C	-2.607912	3.744389	-1.104319
C	-3.385240	4.354959	0.063779
C	-2.466650	-1.129795	0.337931
C	-4.242952	-0.486594	-1.298654
C	-2.866667	5.758393	0.355992
C	-4.885667	4.386018	-0.202524
C	-1.085731	-0.913633	0.863087
C	-0.021030	-1.607936	0.445624
C	1.354158	-1.392376	0.888167
C	1.584638	-0.349814	1.934837
C	2.304016	-2.155237	0.303446
C	3.748073	-2.133039	0.542274
C	5.779626	-3.152237	-0.150923
C	6.217760	-4.185985	-1.157050
H	-2.133085	-0.316910	-1.609786
H	-1.727261	1.484421	0.054753
H	-3.426824	1.480731	0.476534
H	-4.014802	2.265492	-1.801783
H	-2.375060	2.015533	-2.341221
H	-1.537882	3.784911	-0.872144
H	-2.750102	4.382845	-1.983785
H	-3.212058	3.743665	0.956645
H	-2.560578	-2.150582	-0.041608
H	-3.189536	-1.022287	1.153026
H	-4.507573	0.095340	-2.181771
H	-4.323012	-1.540642	-1.570981
H	-4.994970	-0.284993	-0.531607
H	-3.018902	6.419129	-0.501166
H	-1.798123	5.751582	0.580177
H	-3.378947	6.205022	1.210320
H	-5.304461	3.386768	-0.331530
H	-5.422471	4.856531	0.623441
H	-5.110345	4.956922	-1.107375
H	-0.961239	-0.127686	1.600660
H	-0.167631	-2.390832	-0.293904
H	2.622898	-0.252766	2.224255
H	1.001779	-0.582122	2.827662
H	1.237471	0.622207	1.580027
H	1.980673	-2.872837	-0.441779
H	6.060872	-3.452468	0.860810
H	6.248533	-2.188291	-0.359033
H	5.768145	-5.159220	-0.959509
H	5.970177	-3.887561	-2.175786
H	7.299698	-4.302054	-1.098633

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	1.435108
O1	C17	1.334214
O2	C17	1.214892
C3	H20	1.096871
C3	C9	1.523812
C3	C4	1.529079
C3	C8	1.539837
C4	C5	1.525156
C4	H22	1.096122
C4	H21	1.095353
C5	C6	1.525940
C5	H23	1.093043
C5	H24	1.095074
C6	H26	1.096040
C6	C7	1.530192
C6	H25	1.095679
C7	C11	1.524193
C7	C10	1.524445
C7	H27	1.095848
C8	H28	1.093105
C8	H29	1.094761
C8	C12	1.493135
C9	H32	1.092948
C9	H30	1.090214
C9	H31	1.091599
C10	H35	1.091689
C10	H33	1.092917
C10	H34	1.091829
C11	H37	1.091677
C11	H38	1.093237
C11	H36	1.091115
C12	C13	1.337879
C12	H39	1.085000
C13	C14	1.460634
C13	H40	1.086885
C14	C15	1.495184
C14	C16	1.351327
C15	H43	1.091439
C15	H41	1.082204
C15	H42	1.091251
C16	C17	1.463842
C16	H44	1.083910
C18	H45	1.092173
C18	C19	1.507610
C18	H46	1.091959
C19	H49	1.089713
C19	H48	1.090035
C19	H47	1.090120

Solvation input


CPCM Dielectric	-0.02072377Eh
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	-816.41475286	Eh
Nuclear Repulsion	1379.60690647	Eh
Electronic Energy	-2196.02165932	Eh
One Electron Energy	-3844.43024457	Eh
Two Electron Energy	1648.40858525	Eh
Potential Energy	-1628.86604027	Eh
Kinetic Energy	812.45128741	Eh
Virial Ratio	2.00487840
Dispersion correction	-0.019030067	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.09173	25.02318	-1.06855
y	19.53217	-19.83170	-0.29953
z	-5.82501	5.26493	-0.56008
μ [Debye]			3.15961

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41475286	Eh
Final Single Point Energy	-816.43378292
CPCM Dielectric	-0.02072377	Eh
Nuclear Repulsion	1379.60690647	Eh
Dispersion correction	-0.019030067	Eh

Report data

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