Hydroprene_CONF408_octanol

Title:	Hydroprene_CONF408_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350802
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_CONF408_octanol
O	4.246809	-1.335908	1.067556
O	3.745741	-2.395952	-0.836209
C	-3.721039	-0.239217	-0.135667
C	-2.970587	1.001536	-0.631370
C	-2.516801	1.973387	0.453340
C	-1.600256	3.080513	-0.063483
C	-2.178640	3.986105	-1.153254
C	-2.859341	-1.142517	0.761168
C	-5.021633	0.116982	0.575027
C	-3.452760	4.689240	-0.699752
C	-1.132726	5.004713	-1.592410
C	-1.605601	-1.597775	0.097009
C	-0.373822	-1.373863	0.567546
C	0.868821	-1.810549	-0.065816
C	0.760693	-2.568121	-1.350783
C	2.016720	-1.489986	0.570265
C	3.388171	-1.806567	0.160663
C	5.648174	-1.564670	0.877659
C	6.070547	-2.941568	1.337674
H	-3.980663	-0.824003	-1.026235
H	-3.618065	1.523580	-1.342882
H	-2.096106	0.680741	-1.208726
H	-1.971711	1.430374	1.231310
H	-3.385078	2.410733	0.954345
H	-1.295099	3.707499	0.782501
H	-0.679873	2.622187	-0.442535
H	-2.425356	3.369007	-2.024710
H	-3.455528	-2.025008	1.020752
H	-2.628386	-0.639993	1.704261
H	-5.648696	0.761277	-0.044863
H	-5.601514	-0.778492	0.807456
H	-4.842043	0.639839	1.516512
H	-3.275111	5.286389	0.198999
H	-4.256155	3.986123	-0.472842
H	-3.827477	5.363994	-1.472324
H	-1.503325	5.637332	-2.401612
H	-0.849690	5.661688	-0.765663
H	-0.223007	4.516711	-1.948772
H	-1.738564	-2.141760	-0.834501
H	-0.266066	-0.823623	1.498586
H	0.247418	-1.963732	-2.101299
H	0.158633	-3.467442	-1.208013
H	1.719996	-2.864693	-1.755779
H	1.937371	-0.938401	1.500294
H	6.134470	-0.798518	1.480508
H	5.926513	-1.391830	-0.163364
H	5.629808	-3.733956	0.733378
H	7.154958	-3.027686	1.255957
H	5.802750	-3.111159	2.381193

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	1.334629
O1	C18	1.432556
O2	C17	1.212017
C3	C4	1.532438
C3	C9	1.524306
C3	H20	1.096581
C3	C8	1.537136
C4	H21	1.094535
C4	C5	1.525455
C4	H22	1.095886
C5	C6	1.527380
C5	H23	1.094177
C5	H24	1.093701
C6	C7	1.530433
C6	H26	1.095832
C6	H25	1.096322
C7	C10	1.524285
C7	H27	1.095954
C7	C11	1.524584
C8	H28	1.096181
C8	H29	1.093295
C8	C12	1.490044
C9	H32	1.091799
C9	H31	1.091860
C9	H30	1.092057
C10	H34	1.091469
C10	H35	1.092050
C10	H33	1.093572
C11	H36	1.091952
C11	H37	1.093269
C11	H38	1.092121
C12	H39	1.086881
C12	C13	1.337468
C13	H40	1.086835
C13	C14	1.461507
C14	C16	1.350937
C14	C15	1.495576
C15	H41	1.091793
C15	H42	1.091622
C15	H43	1.082700
C16	H44	1.084203
C16	C17	1.465904
C18	C19	1.511906
C18	H45	1.089449
C18	H46	1.091364
C19	H49	1.090600
C19	H48	1.090890
C19	H47	1.089634

Solvation input


CPCM Dielectric	-0.01640821Eh
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	-816.42765615	Eh
Nuclear Repulsion	1415.84606684	Eh
Electronic Energy	-2232.27372298	Eh
One Electron Energy	-3917.04756642	Eh
Two Electron Energy	1684.77384344	Eh
Potential Energy	-1628.86755498	Eh
Kinetic Energy	812.43989883	Eh
Virial Ratio	2.00490837
Dispersion correction	-0.020278354	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.38549	20.47182	-0.91367
y	17.90066	-17.62368	0.27699
z	-1.80316	2.35844	0.55528
μ [Debye]			2.80733

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42765615	Eh
Final Single Point Energy	-816.4479345
CPCM Dielectric	-0.01640821	Eh
Nuclear Repulsion	1415.84606684	Eh
Dispersion correction	-0.020278354	Eh

Report data

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