Hydroprene_CONF532_octanol

Title:	Hydroprene_CONF532_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350774
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_CONF532_octanol
O	3.981547	-3.419095	1.233719
O	4.372156	-1.236386	0.958384
C	-3.241955	-0.216686	0.260575
C	-3.099049	1.278877	0.547469
C	-3.304378	2.193618	-0.654423
C	-3.284663	3.665259	-0.253222
C	-3.460257	4.674962	-1.392261
C	-2.278646	-0.729310	-0.828928
C	-3.090507	-1.022493	1.544835
C	-2.322464	4.607944	-2.405363
C	-4.813460	4.542133	-2.083394
C	-0.844392	-0.443476	-0.538191
C	0.046023	-1.365399	-0.155880
C	1.449431	-1.104702	0.157590
C	1.932961	0.305320	0.033206
C	2.193267	-2.165899	0.539011
C	3.610137	-2.177666	0.915055
C	5.344080	-3.653733	1.611080
C	6.255345	-3.789811	0.412333
H	-4.254977	-0.386507	-0.122415
H	-2.116501	1.475605	0.992206
H	-3.828561	1.544869	1.320250
H	-4.258352	1.946793	-1.131927
H	-2.529804	2.004082	-1.403462
H	-4.070782	3.836979	0.490589
H	-2.339100	3.877975	0.258479
H	-3.426601	5.668301	-0.930229
H	-2.542955	-0.268805	-1.785532
H	-2.428643	-1.805456	-0.950077
H	-2.101641	-0.891636	1.989965
H	-3.825883	-0.713161	2.290231
H	-3.232972	-2.090744	1.368513
H	-1.347430	4.695021	-1.920552
H	-2.396421	5.416997	-3.135152
H	-2.329575	3.670108	-2.964648
H	-4.970934	5.351662	-2.799169
H	-4.898603	3.603780	-2.635692
H	-5.636176	4.576921	-1.365596
H	-0.532594	0.591851	-0.639254
H	-0.281621	-2.397222	-0.059704
H	2.982980	0.421550	0.270727
H	1.361180	0.959521	0.694644
H	1.771504	0.669944	-0.982970
H	1.704829	-3.133049	0.580745
H	5.315540	-4.586590	2.173123
H	5.692623	-2.871305	2.287189
H	6.327773	-2.866855	-0.162122
H	7.259031	-4.044341	0.755571
H	5.921163	-4.587010	-0.252687

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	1.334406
O1	C18	1.433162
O2	C17	1.211841
C3	C8	1.542000
C3	C4	1.529522
C3	C9	1.523675
C3	H20	1.096236
C4	H22	1.095504
C4	C5	1.524289
C4	H21	1.096309
C5	H23	1.094988
C5	H24	1.094051
C5	C6	1.525476
C6	C7	1.532235
C6	H26	1.095981
C6	H25	1.095776
C7	H27	1.096051
C7	C11	1.525276
C7	C10	1.524939
C8	C12	1.491078
C8	H28	1.094082
C8	H29	1.093282
C9	H32	1.092038
C9	H31	1.091824
C9	H30	1.092300
C10	H34	1.092075
C10	H35	1.091965
C10	H33	1.092390
C11	H37	1.092149
C11	H36	1.092002
C11	H38	1.092385
C12	C13	1.337514
C12	H39	1.085971
C13	C14	1.461431
C13	H40	1.086857
C14	C15	1.495806
C14	C16	1.350893
C15	H43	1.091619
C15	H42	1.091977
C15	H41	1.082804
C16	H44	1.084294
C16	C17	1.465970
C18	H45	1.089463
C18	H46	1.091237
C18	C19	1.511924
C19	H48	1.090864
C19	H49	1.090622
C19	H47	1.089538

Solvation input


CPCM Dielectric	-0.01632229Eh
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	-816.42739886	Eh
Nuclear Repulsion	1395.11311004	Eh
Electronic Energy	-2211.54050890	Eh
One Electron Energy	-3875.46253239	Eh
Two Electron Energy	1663.92202349	Eh
Potential Energy	-1628.87045081	Eh
Kinetic Energy	812.44305195	Eh
Virial Ratio	2.00490416
Dispersion correction	-0.019866986	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.49549	22.41145	-1.08404
y	18.32292	-18.58473	-0.26181
z	-7.22758	7.00571	-0.22187
μ [Debye]			2.89019

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42739886	Eh
Final Single Point Energy	-816.44726584
CPCM Dielectric	-0.01632229	Eh
Nuclear Repulsion	1395.11311004	Eh
Dispersion correction	-0.019866986	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License