Hydroprene_CONF604_octanol

Title:	Hydroprene_CONF604_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350761
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_CONF604_octanol
O	4.711028	-2.138560	0.300501
O	3.608665	-4.074321	0.170500
C	-2.747589	0.138951	-0.774081
C	-3.653106	1.367640	-0.664949
C	-2.946613	2.665743	-0.288610
C	-3.886254	3.865754	-0.321287
C	-3.256214	5.190526	0.113569
C	-2.104476	-0.205555	0.580994
C	-3.527582	-1.041333	-1.342908
C	-2.134504	5.631399	-0.820694
C	-4.321087	6.277178	0.210564
C	-1.169487	-1.367324	0.511411
C	0.161630	-1.240046	0.521593
C	1.124215	-2.333956	0.417726
C	0.585487	-3.726904	0.346585
C	2.428853	-1.986231	0.391333
C	3.594494	-2.866899	0.274941
C	5.968067	-2.819001	0.207843
C	7.056854	-1.779122	0.293479
H	-1.935412	0.378282	-1.471579
H	-4.454567	1.161885	0.054767
H	-4.148329	1.511841	-1.631542
H	-2.108122	2.822451	-0.974433
H	-2.511611	2.588092	0.712618
H	-4.297565	3.981865	-1.331498
H	-4.742853	3.655708	0.329245
H	-2.829005	5.047270	1.113852
H	-2.903773	-0.423617	1.298588
H	-1.563814	0.663620	0.961418
H	-4.328785	-1.350382	-0.666515
H	-3.987012	-0.780991	-2.298348
H	-2.892690	-1.910994	-1.520087
H	-2.501999	5.755620	-1.842994
H	-1.312368	4.914899	-0.850812
H	-1.713228	6.588505	-0.506275
H	-4.786020	6.461585	-0.761562
H	-5.115823	5.999914	0.906409
H	-3.898471	7.223217	0.555155
H	-1.617508	-2.352469	0.429265
H	0.584944	-0.242366	0.605126
H	-0.057882	-3.839610	-0.528394
H	-0.035583	-3.934076	1.220095
H	1.359300	-4.482808	0.295403
H	2.667520	-0.930753	0.457432
H	6.026434	-3.364843	-0.736915
H	6.059624	-3.544609	1.019468
H	8.028233	-2.269240	0.225979
H	6.991835	-1.058027	-0.522176
H	7.022979	-1.237117	1.239171

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	1.432387
O1	C17	1.333334
O2	C17	1.212013
C3	H20	1.097002
C3	C4	1.530212
C3	C9	1.524803
C3	C8	1.538995
C4	C5	1.525069
C4	H21	1.096661
C4	H22	1.095601
C5	H23	1.094522
C5	H24	1.094401
C5	C6	1.524473
C6	C7	1.530056
C6	H25	1.096898
C6	H26	1.095935
C7	C11	1.524525
C7	H27	1.097085
C7	C10	1.524943
C8	H28	1.096069
C8	H29	1.092018
C8	C12	1.492901
C9	H32	1.091233
C9	H31	1.091659
C9	H30	1.093135
C10	H33	1.093426
C10	H35	1.091964
C10	H34	1.090957
C11	H38	1.091942
C11	H37	1.092099
C11	H36	1.093251
C12	C13	1.337227
C12	H39	1.085349
C13	H40	1.086986
C13	C14	1.460821
C14	C15	1.495190
C14	C16	1.350441
C15	H43	1.082958
C15	H42	1.091635
C15	H41	1.091886
C16	H44	1.084142
C16	C17	1.465552
C18	H45	1.092665
C18	H46	1.092531
C18	C19	1.508025
C19	H48	1.090641
C19	H49	1.090528
C19	H47	1.090114

Solvation input


CPCM Dielectric	-0.01695765Eh
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	-816.42988764	Eh
Nuclear Repulsion	1354.66722708	Eh
Electronic Energy	-2171.09711472	Eh
One Electron Energy	-3794.50489864	Eh
Two Electron Energy	1623.40778392	Eh
Potential Energy	-1628.87314086	Eh
Kinetic Energy	812.44325322	Eh
Virial Ratio	2.00490697
Dispersion correction	-0.018219234	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.53168	22.95761	-0.57407
y	25.56976	-24.55669	1.01307
z	-3.86345	3.93561	0.07216
μ [Debye]			2.96540

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42988764	Eh
Final Single Point Energy	-816.44810687
CPCM Dielectric	-0.01695765	Eh
Nuclear Repulsion	1354.66722708	Eh
Dispersion correction	-0.018219234	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License