Hydroprene_CONF110_octanol

Title:	Hydroprene_CONF110_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350914
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_CONF110_octanol
O	3.538408	-0.739904	0.963554
O	3.183211	-1.396801	-1.138461
C	-4.204384	-0.242821	0.223884
C	-3.340451	0.959238	0.631619
C	-2.417656	1.487569	-0.466733
C	-1.278720	2.330401	0.092320
C	-0.374072	2.986793	-0.951938
C	-3.493201	-1.577648	0.525706
C	-5.551885	-0.224599	0.935822
C	0.680599	3.849234	-0.267536
C	0.293316	1.965018	-1.866846
C	-2.187891	-1.732098	-0.175062
C	-0.994567	-1.639155	0.421955
C	0.291403	-1.666739	-0.270035
C	0.287513	-2.031355	-1.720444
C	1.377830	-1.312042	0.451035
C	2.756634	-1.173716	-0.025558
C	4.928755	-0.533757	0.683419
C	5.572413	0.024641	1.927661
H	-4.392297	-0.190290	-0.855376
H	-2.745461	0.684444	1.510948
H	-3.985850	1.778066	0.964790
H	-3.005897	2.078370	-1.177554
H	-2.009282	0.653780	-1.040910
H	-1.696385	3.112549	0.736823
H	-0.663904	1.700027	0.747583
H	-0.996518	3.642469	-1.573412
H	-4.155652	-2.396933	0.227370
H	-3.350576	-1.659303	1.607726
H	-6.166405	-1.083934	0.659587
H	-5.425430	-0.245812	2.021254
H	-6.116383	0.676521	0.689448
H	0.226472	4.607261	0.374427
H	1.308640	4.368477	-0.994361
H	1.339360	3.241200	0.358433
H	0.955904	2.454151	-2.584180
H	0.900224	1.258208	-1.293395
H	-0.431153	1.388194	-2.443395
H	-2.242952	-1.886289	-1.248954
H	-0.959181	-1.464726	1.493973
H	-0.218453	-1.257668	-2.302895
H	-0.270038	-2.956033	-1.876315
H	1.281109	-2.160631	-2.130847
H	1.229981	-1.063732	1.496159
H	5.042127	0.159233	-0.153383
H	5.392362	-1.481188	0.398071
H	5.138830	0.984795	2.209368
H	5.482627	-0.658965	2.772546
H	6.634747	0.182611	1.740497

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	1.433191
O1	C17	1.333306
O2	C17	1.212554
C3	C8	1.542284
C3	H20	1.096756
C3	C9	1.524122
C3	C4	1.535439
C4	H21	1.096697
C4	H22	1.094542
C4	C5	1.528745
C5	H24	1.091628
C5	C6	1.523181
C5	H23	1.095600
C6	C7	1.529612
C6	H25	1.096168
C6	H26	1.097606
C7	C10	1.524645
C7	C11	1.525283
C7	H27	1.097078
C8	H29	1.094430
C8	H28	1.095022
C8	C12	1.489552
C9	H31	1.092979
C9	H30	1.091969
C9	H32	1.091501
C10	H34	1.091936
C10	H33	1.092224
C10	H35	1.093393
C11	H37	1.093967
C11	H36	1.092173
C11	H38	1.090867
C12	H39	1.086301
C12	C13	1.337569
C13	H40	1.086692
C13	C14	1.460592
C14	C15	1.495542
C14	C16	1.351324
C15	H41	1.092631
C15	H42	1.090958
C15	H43	1.082763
C16	C17	1.465393
C16	H44	1.084344
C18	H45	1.092395
C18	C19	1.508059
C18	H46	1.092694
C19	H47	1.090527
C19	H49	1.090201
C19	H48	1.090509

Solvation input


CPCM Dielectric	-0.01691736Eh
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	-816.42653811	Eh
Nuclear Repulsion	1491.04590065	Eh
Electronic Energy	-2307.47243876	Eh
One Electron Energy	-4067.54094233	Eh
Two Electron Energy	1760.06850358	Eh
Potential Energy	-1628.86649649	Eh
Kinetic Energy	812.43995838	Eh
Virial Ratio	2.00490692
Dispersion correction	-0.022922232	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.10907	12.10789	-1.00118
y	13.74635	-13.45754	0.28881
z	0.38151	0.20720	0.58871
μ [Debye]			3.04205

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42653811	Eh
Final Single Point Energy	-816.44946034
CPCM Dielectric	-0.01691736	Eh
Nuclear Repulsion	1491.04590065	Eh
Dispersion correction	-0.022922232	Eh

Report data

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