Hydroprene_CONF268_octanol

Title:	Hydroprene_CONF268_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350845
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_CONF268_octanol
O	4.233362	-2.710245	1.609910
O	4.111232	-2.305074	-0.585042
C	-3.285551	0.094236	0.109445
C	-2.479936	1.232730	0.737803
C	-2.943653	2.648702	0.401153
C	-2.866681	2.984341	-1.084346
C	-3.223019	4.431167	-1.435866
C	-2.641734	-1.265678	0.423940
C	-4.736603	0.101878	0.573534
C	-2.218617	5.428043	-0.867000
C	-3.328785	4.596947	-2.947791
C	-1.284056	-1.419367	-0.171839
C	-0.178270	-1.719091	0.517963
C	1.159242	-1.866040	-0.052194
C	1.310564	-1.640587	-1.522903
C	2.151519	-2.192396	0.804427
C	3.570126	-2.394173	0.495548
C	5.646461	-2.933636	1.531043
C	6.432864	-1.642629	1.552831
H	-3.275954	0.211222	-0.980580
H	-1.430462	1.137756	0.439187
H	-2.492312	1.103081	1.826393
H	-2.317786	3.342748	0.968864
H	-3.965395	2.813315	0.758006
H	-1.856360	2.767236	-1.453672
H	-3.537616	2.321200	-1.639960
H	-4.206319	4.652298	-1.002315
H	-3.287604	-2.052183	0.016254
H	-2.603284	-1.420886	1.506769
H	-5.251148	1.022969	0.296294
H	-5.297348	-0.724304	0.131657
H	-4.804145	0.002253	1.660081
H	-1.213294	5.231735	-1.249700
H	-2.168366	5.394411	0.222173
H	-2.478586	6.452029	-1.143134
H	-2.374763	4.379318	-3.435441
H	-4.076206	3.924598	-3.374315
H	-3.610440	5.615853	-3.221336
H	-1.226594	-1.266639	-1.246372
H	-0.259006	-1.866565	1.591640
H	2.332425	-1.737434	-1.867536
H	0.953248	-0.643937	-1.788767
H	0.695815	-2.351833	-2.078298
H	1.890898	-2.324557	1.848491
H	5.889477	-3.530683	0.650471
H	5.878337	-3.533246	2.410664
H	7.498361	-1.875548	1.578501
H	6.249472	-1.030435	0.670423
H	6.201754	-1.051800	2.439859

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	1.432820
O1	C17	1.334761
O2	C17	1.211779
C3	C8	1.537132
C3	H20	1.096327
C3	C9	1.523479
C3	C4	1.529712
C4	C5	1.527529
C4	H22	1.096353
C4	H21	1.095257
C5	C6	1.524889
C5	H24	1.094714
C5	H23	1.093483
C6	C7	1.530963
C6	H26	1.094814
C6	H25	1.097399
C7	C11	1.524660
C7	H27	1.097153
C7	C10	1.525186
C8	H29	1.094571
C8	H28	1.096333
C8	C12	1.490591
C9	H32	1.093193
C9	H30	1.090884
C9	H31	1.091910
C10	H34	1.090850
C10	H35	1.091962
C10	H33	1.093467
C11	H36	1.093308
C11	H38	1.091937
C11	H37	1.092069
C12	C13	1.337320
C12	H39	1.086853
C13	C14	1.461373
C13	H40	1.086761
C14	C16	1.350897
C14	C15	1.495564
C15	H41	1.082752
C15	H42	1.091636
C15	H43	1.091902
C16	C17	1.465799
C16	H44	1.084186
C18	H46	1.089510
C18	H45	1.091297
C18	C19	1.511821
C19	H49	1.090555
C19	H48	1.089522
C19	H47	1.090960

Solvation input


CPCM Dielectric	-0.01642546Eh
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	-816.42868732	Eh
Nuclear Repulsion	1386.43673353	Eh
Electronic Energy	-2202.86542085	Eh
One Electron Energy	-3858.19270444	Eh
Two Electron Energy	1655.32728359	Eh
Potential Energy	-1628.87069069	Eh
Kinetic Energy	812.44200337	Eh
Virial Ratio	2.00490704
Dispersion correction	-0.019236790	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.74684	21.73967	-1.00717
y	23.52393	-23.33063	0.19330
z	-5.07733	5.63663	0.55930
μ [Debye]			2.96921

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42868732	Eh
Final Single Point Energy	-816.44792411
CPCM Dielectric	-0.01642546	Eh
Nuclear Repulsion	1386.43673353	Eh
Dispersion correction	-0.019236790	Eh

Report data

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