Hydroprene_CONF25_octanol

Title:	Hydroprene_CONF25_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350848
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_CONF25_octanol
O	3.440099	-0.875199	1.174433
O	3.210410	-1.600918	-0.928140
C	-4.168170	-0.204998	0.068526
C	-3.297634	0.958597	0.567865
C	-2.260361	1.472608	-0.428893
C	-1.251789	2.408899	0.225440
C	-0.202242	3.002521	-0.716453
C	-3.538852	-1.574632	0.395762
C	-5.566521	-0.142943	0.673203
C	0.618266	4.063720	0.008837
C	0.721220	1.937982	-1.299942
C	-2.210501	-1.786132	-0.242772
C	-1.046183	-1.772544	0.414711
C	0.269981	-1.823412	-0.215385
C	0.328779	-2.153408	-1.673021
C	1.325480	-1.502612	0.564070
C	2.724205	-1.352296	0.153914
C	4.832219	-0.602109	0.976065
C	5.066988	0.718889	0.278457
H	-4.267948	-0.126906	-1.020956
H	-2.797113	0.654286	1.494926
H	-3.942860	1.797091	0.849997
H	-2.774488	1.995330	-1.243197
H	-1.738737	0.633651	-0.892110
H	-1.795419	3.228575	0.709323
H	-0.736960	1.872029	1.032409
H	-0.728392	3.490945	-1.546046
H	-4.224556	-2.358478	0.057186
H	-3.454471	-1.671029	1.482608
H	-5.527058	-0.184457	1.764639
H	-6.075120	0.782917	0.398647
H	-6.189363	-0.973417	0.334590
H	1.158248	3.630626	0.855200
H	-0.013125	4.865213	0.398132
H	1.358421	4.520415	-0.651468
H	1.273947	1.423406	-0.508878
H	0.181108	1.181412	-1.871433
H	1.456291	2.382636	-1.974121
H	-2.219653	-1.901743	-1.322984
H	-1.057041	-1.629979	1.491978
H	-0.108320	-1.343204	-2.261664
H	-0.260716	-3.046844	-1.883241
H	1.336813	-2.319884	-2.032025
H	1.129505	-1.269020	1.604446
H	5.310725	-1.423613	0.439886
H	5.250417	-0.577595	1.981749
H	4.587739	1.540742	0.811750
H	6.138626	0.921389	0.253121
H	4.706703	0.716434	-0.749684

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	1.432455
O1	C17	1.334760
O2	C17	1.212043
C3	H20	1.096825
C3	C8	1.542408
C3	C9	1.524753
C3	C4	1.536595
C4	H21	1.096617
C4	H22	1.094983
C4	C5	1.527635
C5	H24	1.091105
C5	H23	1.095744
C5	C6	1.523814
C6	C7	1.530065
C6	H25	1.096150
C6	H26	1.097487
C7	C10	1.524934
C7	C11	1.525282
C7	H27	1.097095
C8	H29	1.094370
C8	H28	1.095097
C8	C12	1.488951
C9	H30	1.092938
C9	H32	1.091915
C9	H31	1.091453
C10	H34	1.092061
C10	H33	1.093381
C10	H35	1.091972
C11	H36	1.093653
C11	H37	1.091202
C11	H38	1.092046
C12	H39	1.086420
C12	C13	1.337200
C13	H40	1.086714
C13	C14	1.460101
C14	C15	1.495680
C14	C16	1.350756
C15	H43	1.082927
C15	H41	1.092697
C15	H42	1.090837
C16	H44	1.084137
C16	C17	1.465351
C18	H45	1.091478
C18	H46	1.089445
C18	C19	1.512220
C19	H49	1.089443
C19	H47	1.090653
C19	H48	1.090897

Solvation input


CPCM Dielectric	-0.01666586Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-816.42544665	Eh
Nuclear Repulsion	1500.17091656	Eh
Electronic Energy	-2316.59636321	Eh
One Electron Energy	-4085.83192141	Eh
Two Electron Energy	1769.23555820	Eh
Potential Energy	-1628.86733847	Eh
Kinetic Energy	812.44189182	Eh
Virial Ratio	2.00490319
Dispersion correction	-0.023420710	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.09144	12.06736	-1.02409
y	16.03896	-15.61202	0.42693
z	-1.75685	2.20426	0.44740
μ [Debye]			3.04082

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42544665	Eh
Final Single Point Energy	-816.44886736
CPCM Dielectric	-0.01666586	Eh
Nuclear Repulsion	1500.17091656	Eh
Dispersion correction	-0.023420710	Eh

Report data

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