Hydroprene_CONF45_octanol

Title:	Hydroprene_CONF45_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350791
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_CONF45_octanol
O	3.808439	-0.491606	0.883357
O	3.426930	-1.493014	-1.079185
C	-4.182173	-0.434891	-0.170320
C	-3.504648	0.821841	-0.724201
C	-3.077298	1.863297	0.307914
C	-2.148842	2.924573	-0.284653
C	-0.691073	2.480314	-0.451009
C	-3.239350	-1.283082	0.701280
C	-5.460964	-0.118814	0.595648
C	0.054554	3.415634	-1.395950
C	0.027487	2.410471	0.892597
C	-1.955636	-1.595483	0.012037
C	-0.752086	-1.254240	0.484097
C	0.521881	-1.461666	-0.198585
C	0.489248	-2.108884	-1.545991
C	1.625582	-1.019000	0.442265
C	3.012322	-1.052742	-0.029012
C	5.215780	-0.420826	0.623692
C	5.926768	-1.709921	0.968051
H	-4.456714	-1.048720	-1.036354
H	-4.187568	1.298522	-1.435381
H	-2.635675	0.516253	-1.315767
H	-2.588924	1.382995	1.161579
H	-3.966159	2.352058	0.715817
H	-2.548341	3.233321	-1.257430
H	-2.165208	3.823991	0.340901
H	-0.679563	1.478011	-0.895920
H	-3.755895	-2.217674	0.947523
H	-3.040440	-0.779167	1.651245
H	-5.259419	0.446340	1.508066
H	-6.152020	0.470498	-0.010666
H	-5.981814	-1.032471	0.889593
H	-0.396111	3.425252	-2.390552
H	1.098802	3.117611	-1.512450
H	0.047541	4.443169	-1.021970
H	0.087267	3.401308	1.351915
H	-0.476823	1.752841	1.602745
H	1.049191	2.042467	0.779063
H	-2.041206	-2.101890	-0.945963
H	-0.699051	-0.750156	1.445352
H	-0.092035	-1.498576	-2.240508
H	-0.009046	-3.078455	-1.488879
H	1.473388	-2.260015	-1.972078
H	1.490367	-0.568407	1.418959
H	5.571035	0.389505	1.259421
H	5.399195	-0.131772	-0.412609
H	7.000997	-1.568738	0.840629
H	5.751384	-1.995294	2.005967
H	5.623075	-2.535606	0.325174

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	1.432845
O1	C17	1.334576
O2	C17	1.211859
C3	C8	1.538840
C3	C9	1.523784
C3	H20	1.096437
C3	C4	1.531404
C4	H22	1.094737
C4	H21	1.095163
C4	C5	1.527259
C5	H23	1.094506
C5	H24	1.093319
C5	C6	1.529534
C6	C7	1.533014
C6	H26	1.095691
C6	H25	1.096002
C7	H27	1.096672
C7	C10	1.524368
C7	C11	1.525281
C8	H28	1.095863
C8	H29	1.093585
C8	C12	1.490158
C9	H31	1.092000
C9	H30	1.092028
C9	H32	1.091997
C10	H34	1.092174
C10	H35	1.093498
C10	H33	1.091982
C11	H37	1.091383
C11	H38	1.091877
C11	H36	1.093757
C12	H39	1.086984
C12	C13	1.337094
C13	H40	1.086704
C13	C14	1.460162
C14	C15	1.495145
C14	C16	1.350851
C15	H41	1.092117
C15	H42	1.091617
C15	H43	1.083015
C16	H44	1.084089
C16	C17	1.465022
C18	H45	1.089492
C18	H46	1.091381
C18	C19	1.511904
C19	H48	1.090627
C19	H47	1.090934
C19	H49	1.089622

Solvation input


CPCM Dielectric	-0.01647834Eh
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	-816.42628027	Eh
Nuclear Repulsion	1490.06090974	Eh
Electronic Energy	-2306.48719001	Eh
One Electron Energy	-4065.54220911	Eh
Two Electron Energy	1759.05501910	Eh
Potential Energy	-1628.87111457	Eh
Kinetic Energy	812.44483430	Eh
Virial Ratio	2.00490057
Dispersion correction	-0.023499253	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.55147	14.60329	-0.94818
y	11.46328	-11.29171	0.17157
z	0.29465	0.27477	0.56942
μ [Debye]			2.84491

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42628027	Eh
Final Single Point Energy	-816.44977952
CPCM Dielectric	-0.01647834	Eh
Nuclear Repulsion	1490.06090974	Eh
Dispersion correction	-0.023499253	Eh

Report data

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