Hydroprene_CONF210_octanol

Title:	Hydroprene_CONF210_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350865
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_CONF210_octanol
O	4.131922	-1.361062	1.322960
O	3.778595	-1.672322	-0.862685
C	-3.797295	-0.307043	0.052963
C	-3.107303	1.044451	0.245097
C	-3.678820	2.170239	-0.607726
C	-2.993565	3.517792	-0.388566
C	-1.479109	3.546862	-0.613631
C	-2.958371	-1.444472	0.661214
C	-5.203550	-0.322473	0.639575
C	-1.091815	3.050081	-2.001554
C	-0.942241	4.954992	-0.381076
C	-1.644319	-1.604404	-0.023638
C	-0.452737	-1.493135	0.572418
C	0.840451	-1.592274	-0.100663
C	0.833093	-1.790978	-1.582653
C	1.939041	-1.477624	0.676665
C	3.343231	-1.523174	0.258502
C	5.552864	-1.383327	1.139833
C	6.102083	-2.790820	1.080310
H	-3.875092	-0.498557	-1.025102
H	-2.045318	0.932706	0.010084
H	-3.151413	1.322608	1.305543
H	-4.745415	2.295930	-0.400250
H	-3.615053	1.886196	-1.663286
H	-3.457771	4.258174	-1.050566
H	-3.200507	3.857953	0.632240
H	-1.005249	2.889184	0.123619
H	-3.521899	-2.379405	0.564028
H	-2.814887	-1.271180	1.732294
H	-5.692014	-1.285336	0.476529
H	-5.181753	-0.142148	1.717299
H	-5.841550	0.440780	0.192011
H	-0.013577	3.122635	-2.158041
H	-1.577013	3.641258	-2.783079
H	-1.367992	2.005955	-2.160726
H	-1.364432	5.663295	-1.098842
H	-1.187130	5.317673	0.619574
H	0.144085	4.991451	-0.485117
H	-1.697188	-1.800609	-1.091271
H	-0.421076	-1.297173	1.640753
H	1.825094	-1.838626	-2.013752
H	0.289880	-0.976716	-2.066465
H	0.307407	-2.713104	-1.838653
H	1.788039	-1.331135	1.740243
H	5.948481	-0.858983	2.009042
H	5.833096	-0.811497	0.253563
H	5.832491	-3.360445	1.970332
H	5.755829	-3.334670	0.202078
H	7.190981	-2.746165	1.033715

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	1.432867
O1	C17	1.334685
O2	C17	1.211960
C3	C4	1.529556
C3	H20	1.097704
C3	C9	1.523780
C3	C8	1.538671
C4	H22	1.097207
C4	C5	1.523594
C4	H21	1.093403
C5	H23	1.093832
C5	C6	1.527581
C5	H24	1.094967
C6	C7	1.531364
C6	H26	1.095710
C6	H25	1.096311
C7	H27	1.095729
C7	C11	1.524841
C7	C10	1.524178
C8	H28	1.095951
C8	H29	1.094454
C8	C12	1.490414
C9	H30	1.091919
C9	H31	1.092923
C9	H32	1.090831
C10	H33	1.091948
C10	H34	1.093476
C10	H35	1.091700
C11	H37	1.092158
C11	H38	1.091906
C11	H36	1.093218
C12	H39	1.086799
C12	C13	1.336986
C13	C14	1.461233
C13	H40	1.086620
C14	C15	1.495270
C14	C16	1.350660
C15	H41	1.082674
C15	H43	1.091878
C15	H42	1.091869
C16	C17	1.465839
C16	H44	1.084186
C18	H46	1.091327
C18	H45	1.089483
C18	C19	1.512025
C19	H47	1.090546
C19	H49	1.090809
C19	H48	1.089475

Solvation input


CPCM Dielectric	-0.01633078Eh
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	-816.42826283	Eh
Nuclear Repulsion	1423.86866349	Eh
Electronic Energy	-2240.29692632	Eh
One Electron Energy	-3933.08671881	Eh
Two Electron Energy	1692.78979249	Eh
Potential Energy	-1628.87430129	Eh
Kinetic Energy	812.44603846	Eh
Virial Ratio	2.00490152
Dispersion correction	-0.020056241	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.51518	18.59471	-0.92046
y	15.13113	-15.08187	0.04926
z	-3.30208	3.92558	0.62349
μ [Debye]			2.82862

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42826283	Eh
Final Single Point Energy	-816.44831907
CPCM Dielectric	-0.01633078	Eh
Nuclear Repulsion	1423.86866349	Eh
Dispersion correction	-0.020056241	Eh

Report data

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