Hydroprene_CONF911_octanol

Title:	Hydroprene_CONF911_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350721
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_CONF911_octanol
O	5.153059	-2.564058	0.205907
O	3.712366	-4.244718	0.482424
C	-2.042308	0.668965	-1.075547
C	-2.540072	2.095314	-1.331430
C	-3.521465	2.656542	-0.308255
C	-3.937265	4.084679	-0.643334
C	-4.839330	4.755459	0.394002
C	-1.217606	0.589127	0.222061
C	-3.176651	-0.349952	-1.094875
C	-5.042389	6.226264	0.047334
C	-6.185075	4.051815	0.531079
C	-0.488039	-0.703711	0.367691
C	0.842416	-0.817959	0.290750
C	1.596046	-2.065580	0.395407
C	0.819270	-3.324471	0.613929
C	2.939174	-1.973450	0.283450
C	3.922301	-3.059242	0.341447
C	6.255361	-3.479148	0.236839
C	7.522614	-2.678661	0.072288
H	-1.363108	0.425187	-1.900546
H	-3.008235	2.122386	-2.321629
H	-1.671845	2.760737	-1.393510
H	-3.073166	2.644467	0.690942
H	-4.404627	2.014220	-0.254508
H	-3.033135	4.692168	-0.763791
H	-4.440242	4.099990	-1.618123
H	-4.329682	4.704788	1.364173
H	-1.884689	0.720117	1.080942
H	-0.503307	1.416969	0.244604
H	-2.802389	-1.374991	-1.086409
H	-3.840174	-0.240649	-0.234526
H	-3.784767	-0.239629	-1.995275
H	-5.653321	6.734529	0.796200
H	-5.546018	6.338373	-0.916447
H	-4.091223	6.758988	-0.015914
H	-6.820004	4.554573	1.263630
H	-6.723873	4.046782	-0.420456
H	-6.081517	3.015448	0.855919
H	-1.096832	-1.588102	0.528438
H	1.430747	0.082392	0.133851
H	0.111359	-3.477443	-0.203216
H	0.229154	-3.248064	1.529102
H	1.443928	-4.205749	0.688249
H	3.364260	-0.987745	0.131017
H	6.153406	-4.211871	-0.567251
H	6.260882	-4.022076	1.184969
H	7.651720	-1.956214	0.878934
H	8.377605	-3.354697	0.092448
H	7.543563	-2.145695	-0.878821

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	1.333545
O1	C18	1.432975
O2	C17	1.212147
C3	C4	1.532226
C3	C9	1.524893
C3	C8	1.539576
C3	H20	1.096067
C4	H22	1.095655
C4	C5	1.524794
C4	H21	1.095629
C5	H23	1.095223
C5	H24	1.093362
C5	C6	1.524711
C6	H25	1.095903
C6	H26	1.097011
C6	C7	1.529619
C7	C10	1.524690
C7	H27	1.097060
C7	C11	1.524774
C8	H29	1.093642
C8	C12	1.491612
C8	H28	1.095370
C9	H30	1.091260
C9	H32	1.092106
C9	H31	1.091975
C10	H33	1.091958
C10	H35	1.092022
C10	H34	1.093199
C11	H37	1.093502
C11	H36	1.092031
C11	H38	1.091010
C12	C13	1.337566
C12	H39	1.085641
C13	C14	1.461325
C13	H40	1.086914
C14	C16	1.350931
C14	C15	1.495306
C15	H43	1.082761
C15	H42	1.091612
C15	H41	1.091909
C16	H44	1.084227
C16	C17	1.465894
C18	C19	1.507908
C18	H45	1.092629
C18	H46	1.092589
C19	H49	1.090459
C19	H48	1.090156
C19	H47	1.090539

Solvation input


CPCM Dielectric	-0.01699247Eh
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	-816.42907247	Eh
Nuclear Repulsion	1344.57504907	Eh
Electronic Energy	-2161.00412154	Eh
One Electron Energy	-3774.31433688	Eh
Two Electron Energy	1613.31021534	Eh
Potential Energy	-1628.86859977	Eh
Kinetic Energy	812.43952730	Eh
Virial Ratio	2.00491057
Dispersion correction	-0.018384992	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.58454	29.17212	-0.41242
y	24.62638	-23.55509	1.07128
z	-2.90342	2.79097	-0.11245
μ [Debye]			2.93177

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42907247	Eh
Final Single Point Energy	-816.44745746
CPCM Dielectric	-0.01699247	Eh
Nuclear Repulsion	1344.57504907	Eh
Dispersion correction	-0.018384992	Eh

Report data

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