Hydroprene_CONF512_octanol

Title:	Hydroprene_CONF512_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350777
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_CONF512_octanol
O	5.034821	-2.177891	0.916919
O	3.867104	-3.913345	0.128045
C	-2.568439	0.408442	0.108304
C	-3.575155	1.538147	-0.129858
C	-3.104200	2.938756	0.246937
C	-4.198665	3.997419	0.126075
C	-4.816706	4.168914	-1.263633
C	-1.305209	0.583051	-0.750669
C	-2.218007	0.237827	1.582199
C	-5.914881	5.225193	-1.218863
C	-3.772442	4.526448	-2.314242
C	-0.449671	-0.636756	-0.745142
C	0.808718	-0.678950	-0.295908
C	1.651791	-1.871268	-0.253145
C	1.061863	-3.153562	-0.746014
C	2.899726	-1.712463	0.238386
C	3.936873	-2.735043	0.402690
C	6.177556	-3.004777	1.167395
C	6.071864	-3.748298	2.479878
H	-3.057829	-0.515562	-0.222440
H	-4.488469	1.309767	0.431477
H	-3.862185	1.520571	-1.186004
H	-2.242709	3.225448	-0.363287
H	-2.747651	2.941869	1.280988
H	-4.997200	3.757944	0.837404
H	-3.791802	4.963709	0.446336
H	-5.283288	3.222232	-1.558576
H	-0.728139	1.447317	-0.410901
H	-1.613522	0.791988	-1.781993
H	-1.640553	1.081208	1.966683
H	-3.119057	0.148993	2.192753
H	-1.623152	-0.661455	1.750981
H	-6.401353	5.339803	-2.189785
H	-5.512853	6.201895	-0.936523
H	-6.689685	4.966598	-0.493854
H	-4.232817	4.675894	-3.293128
H	-3.251617	5.451801	-2.052939
H	-3.016833	3.747394	-2.431101
H	-0.921374	-1.540719	-1.121112
H	1.257553	0.236665	0.079615
H	1.748158	-3.989192	-0.690276
H	0.740383	-3.046804	-1.783920
H	0.170912	-3.405048	-0.167301
H	3.189618	-0.718312	0.559535
H	7.016834	-2.310509	1.192161
H	6.341640	-3.691271	0.334978
H	5.915396	-3.062841	3.313486
H	5.266372	-4.481791	2.477806
H	7.005516	-4.282470	2.661770

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	1.334294
O1	C18	1.432593
O2	C17	1.211897
C3	H20	1.096667
C3	C4	1.531807
C3	C9	1.524558
C3	C8	1.537554
C4	C5	1.524952
C4	H22	1.094596
C4	H21	1.096083
C5	H24	1.093800
C5	H23	1.093953
C5	C6	1.527491
C6	H25	1.095899
C6	H26	1.096276
C6	C7	1.530579
C7	C10	1.524375
C7	C11	1.523843
C7	H27	1.095854
C8	H29	1.096513
C8	H28	1.093347
C8	C12	1.489935
C9	H32	1.091351
C9	H30	1.092050
C9	H31	1.092043
C10	H34	1.093293
C10	H35	1.092168
C10	H33	1.092007
C11	H38	1.091570
C11	H36	1.092015
C11	H37	1.093534
C12	C13	1.336837
C12	H39	1.086741
C13	H40	1.086656
C13	C14	1.460898
C14	C16	1.350616
C14	C15	1.495063
C15	H41	1.082767
C15	H42	1.091785
C15	H43	1.091764
C16	H44	1.084210
C16	C17	1.465722
C18	H45	1.089499
C18	C19	1.512153
C18	H46	1.091382
C19	H49	1.090931
C19	H47	1.090521
C19	H48	1.089419

Solvation input


CPCM Dielectric	-0.01647158Eh
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	-816.42753526	Eh
Nuclear Repulsion	1368.74307267	Eh
Electronic Energy	-2185.17060793	Eh
One Electron Energy	-3822.72394849	Eh
Two Electron Energy	1637.55334056	Eh
Potential Energy	-1628.87930522	Eh
Kinetic Energy	812.45176996	Eh
Virial Ratio	2.00489354
Dispersion correction	-0.019562383	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.51908	27.89281	-0.62626
y	21.88585	-20.98090	0.90495
z	-0.98024	1.07330	0.09306
μ [Debye]			2.80729

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42753526	Eh
Final Single Point Energy	-816.44709764
CPCM Dielectric	-0.01647158	Eh
Nuclear Repulsion	1368.74307267	Eh
Dispersion correction	-0.019562383	Eh

Report data

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