Hydroprene_CONF145_octanol

Title:	Hydroprene_CONF145_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350888
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_CONF145_octanol
O	3.959520	-1.102483	1.048135
O	3.458857	-2.576186	-0.555607
C	-4.026121	-0.477089	-0.244406
C	-3.267396	0.608511	-1.014666
C	-2.709973	1.750773	-0.172414
C	-1.928339	2.753258	-1.013985
C	-1.367346	3.948399	-0.240314
C	-3.156808	-1.165060	0.821526
C	-5.310478	0.047721	0.387122
C	-0.337239	3.527276	0.802211
C	-0.762636	4.964972	-1.202222
C	-1.896106	-1.730056	0.263940
C	-0.668928	-1.382294	0.666178
C	0.580328	-1.907325	0.120284
C	0.480612	-2.915534	-0.979458
C	1.725485	-1.431017	0.655677
C	3.099618	-1.785972	0.289830
C	5.364366	-1.286428	0.832530
C	5.882028	-0.451082	-0.316832
H	-4.307759	-1.243686	-0.975932
H	-3.934353	1.018642	-1.780740
H	-2.441413	0.142866	-1.563230
H	-2.063686	1.346580	0.611271
H	-3.523410	2.271744	0.343017
H	-1.101873	2.237160	-1.518340
H	-2.580591	3.125666	-1.812128
H	-2.201089	4.433086	0.282624
H	-3.744081	-1.979585	1.260566
H	-2.932356	-0.471474	1.636267
H	-5.110882	0.774747	1.176877
H	-5.946668	0.533979	-0.355205
H	-5.890476	-0.762815	0.833177
H	-0.760461	2.870187	1.563400
H	0.076148	4.393945	1.322305
H	0.497737	2.995617	0.337168
H	0.076054	4.534233	-1.755696
H	-1.495561	5.310750	-1.934133
H	-0.388424	5.844026	-0.673514
H	-2.019084	-2.460619	-0.531113
H	-0.571426	-0.645959	1.459655
H	-0.071269	-2.497234	-1.823474
H	-0.080534	-3.788789	-0.640945
H	1.444122	-3.253186	-1.339939
H	1.642217	-0.697866	1.450134
H	5.593698	-2.343392	0.687627
H	5.828518	-0.973876	1.767317
H	5.456307	-0.752947	-1.273443
H	5.674717	0.608464	-0.163636
H	6.964311	-0.570339	-0.384611

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	1.334772
O1	C18	1.433148
O2	C17	1.211716
C3	C4	1.532153
C3	H20	1.096413
C3	C9	1.524410
C3	C8	1.537927
C4	H22	1.095443
C4	H21	1.095403
C4	C5	1.524753
C5	C6	1.524523
C5	H24	1.094879
C5	H23	1.093262
C6	C7	1.530242
C6	H26	1.095971
C6	H25	1.097168
C7	H27	1.097047
C7	C11	1.524586
C7	C10	1.524901
C8	C12	1.489796
C8	H28	1.095946
C8	H29	1.093272
C9	H30	1.091842
C9	H32	1.091939
C9	H31	1.091895
C10	H33	1.091005
C10	H34	1.092017
C10	H35	1.093669
C11	H37	1.091987
C11	H38	1.091926
C11	H36	1.093284
C12	H39	1.086718
C12	C13	1.337423
C13	C14	1.460924
C13	H40	1.086877
C14	C15	1.495280
C14	C16	1.350888
C15	H41	1.091747
C15	H42	1.091811
C15	H43	1.082731
C16	C17	1.465632
C16	H44	1.084254
C18	H46	1.089474
C18	H45	1.091221
C18	C19	1.512220
C19	H48	1.090452
C19	H47	1.089709
C19	H49	1.090941

Solvation input


CPCM Dielectric	-0.01643638Eh
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	-816.42872886	Eh
Nuclear Repulsion	1435.86374912	Eh
Electronic Energy	-2252.29247797	Eh
One Electron Energy	-3957.09935459	Eh
Two Electron Energy	1704.80687662	Eh
Potential Energy	-1628.87341932	Eh
Kinetic Energy	812.44469047	Eh
Virial Ratio	2.00490377
Dispersion correction	-0.020282842	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.79531	15.84132	-0.95399
y	18.90287	-18.35683	0.54603
z	-3.54340	3.96109	0.41769
μ [Debye]			2.98887

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42872886	Eh
Final Single Point Energy	-816.4490117
CPCM Dielectric	-0.01643638	Eh
Nuclear Repulsion	1435.86374912	Eh
Dispersion correction	-0.020282842	Eh

Report data

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