Hydroprene_CONF221_octanol

Title:	Hydroprene_CONF221_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350860
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_CONF221_octanol
O	4.040752	-1.808930	1.361395
O	3.682330	-2.026640	-0.834325
C	-3.812397	-0.248168	0.040856
C	-3.056763	1.063392	0.261943
C	-3.554011	2.226980	-0.587002
C	-2.800666	3.533210	-0.343498
C	-1.287736	3.490388	-0.577259
C	-3.040583	-1.439211	0.634626
C	-5.222929	-0.201228	0.615841
C	-0.934101	3.023345	-1.984460
C	-0.675758	4.858795	-0.298122
C	-1.728863	-1.655021	-0.038634
C	-0.539651	-1.624449	0.571981
C	0.752358	-1.788576	-0.090441
C	0.748168	-1.955526	-1.576590
C	1.848067	-1.758082	0.698923
C	3.250248	-1.877811	0.288387
C	5.460302	-1.878730	1.177457
C	6.051724	-0.544957	0.780569
H	-3.890653	-0.416522	-1.041007
H	-1.997648	0.900356	0.044376
H	-3.105615	1.331424	1.324789
H	-4.615195	2.407243	-0.392336
H	-3.491254	1.950499	-1.644643
H	-3.229121	4.310636	-0.986807
H	-2.985796	3.861329	0.685493
H	-0.845322	2.783081	0.133158
H	-3.650882	-2.341255	0.511895
H	-2.901841	-1.295105	1.710676
H	-5.200798	-0.050075	1.698038
H	-5.814927	0.606643	0.183417
H	-5.761159	-1.131848	0.424713
H	-1.263840	2.000870	-2.178499
H	0.145559	3.046704	-2.146537
H	-1.392911	3.666124	-2.740839
H	0.410554	4.840611	-0.407326
H	-1.061936	5.613962	-0.987901
H	-0.896639	5.198383	0.716224
H	-1.780417	-1.825470	-1.110823
H	-0.508663	-1.453449	1.644693
H	0.258409	-1.101676	-2.049025
H	0.172245	-2.840118	-1.855772
H	1.739886	-2.053384	-2.000001
H	1.696485	-1.626113	1.764403
H	5.714041	-2.655847	0.454559
H	5.847134	-2.191323	2.146628
H	5.706285	-0.212353	-0.197827
H	5.816642	0.228251	1.512772
H	7.137755	-0.636920	0.733911

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	1.433118
O1	C17	1.334536
O2	C17	1.212158
C3	C4	1.529723
C3	H20	1.097677
C3	C9	1.523946
C3	C8	1.538455
C4	C5	1.523778
C4	H22	1.097210
C4	H21	1.093454
C5	H23	1.093847
C5	C6	1.527436
C5	H24	1.094982
C6	H26	1.095791
C6	C7	1.531481
C6	H25	1.096272
C7	C10	1.524271
C7	H27	1.095767
C7	C11	1.524786
C8	H28	1.095998
C8	H29	1.094486
C8	C12	1.490122
C9	H32	1.091913
C9	H30	1.092926
C9	H31	1.090921
C10	H34	1.092007
C10	H35	1.093518
C10	H33	1.091712
C11	H36	1.091939
C11	H38	1.092248
C11	H37	1.093255
C12	H39	1.086876
C12	C13	1.337165
C13	H40	1.086698
C13	C14	1.461173
C14	C15	1.495503
C14	C16	1.350779
C15	H43	1.082755
C15	H42	1.091848
C15	H41	1.091842
C16	H44	1.084270
C16	C17	1.465942
C18	H45	1.091273
C18	H46	1.089333
C18	C19	1.512035
C19	H48	1.090521
C19	H49	1.090916
C19	H47	1.089593

Solvation input


CPCM Dielectric	-0.01636204Eh
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	-816.42839485	Eh
Nuclear Repulsion	1426.21672689	Eh
Electronic Energy	-2242.64512173	Eh
One Electron Energy	-3937.77731705	Eh
Two Electron Energy	1695.13219532	Eh
Potential Energy	-1628.87148514	Eh
Kinetic Energy	812.44309029	Eh
Virial Ratio	2.00490533
Dispersion correction	-0.020010205	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.52534	17.61184	-0.91350
y	19.72942	-19.52557	0.20385
z	-3.71116	4.31379	0.60263
μ [Debye]			2.82951

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42839485	Eh
Final Single Point Energy	-816.44840505
CPCM Dielectric	-0.01636204	Eh
Nuclear Repulsion	1426.21672689	Eh
Dispersion correction	-0.020010205	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License