Hydroprene_CONF77_octanol

Title:	Hydroprene_CONF77_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350738
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_CONF77_octanol
O	3.966000	-1.486241	1.019898
O	3.476045	-1.585859	-1.153146
C	-4.160724	-0.372629	0.219603
C	-3.692783	1.075808	0.399365
C	-2.580391	1.543981	-0.533264
C	-2.247523	3.019857	-0.348388
C	-1.091355	3.526894	-1.213932
C	-3.159757	-1.417696	0.740942
C	-5.499038	-0.574595	0.924000
C	-0.968115	5.042427	-1.100729
C	0.232140	2.860361	-0.850731
C	-1.885043	-1.518142	-0.024362
C	-0.664836	-1.509940	0.523555
C	0.590176	-1.587804	-0.218805
C	0.502647	-1.720860	-1.705856
C	1.731143	-1.515644	0.501991
C	3.107647	-1.536796	0.000826
C	5.367378	-1.487523	0.718696
C	6.119841	-1.438673	2.024250
H	-4.312245	-0.555405	-0.851786
H	-3.382560	1.221805	1.441060
H	-4.558444	1.731816	0.253926
H	-2.878466	1.367500	-1.573064
H	-1.684308	0.945761	-0.369046
H	-3.141980	3.614824	-0.564719
H	-2.007129	3.210224	0.704908
H	-1.318678	3.284440	-2.259391
H	-3.651523	-2.396921	0.685243
H	-2.953944	-1.236690	1.800610
H	-5.872627	-1.592229	0.795247
H	-5.411723	-0.389866	1.997682
H	-6.258516	0.106136	0.535532
H	-0.751794	5.345507	-0.072955
H	-1.890050	5.543847	-1.402595
H	-0.164367	5.428084	-1.731235
H	1.052855	3.258979	-1.450510
H	0.481772	3.030758	0.200075
H	0.215125	1.781551	-1.012261
H	-1.992607	-1.617006	-1.101105
H	-0.578437	-1.404507	1.601587
H	1.469169	-1.798736	-2.187120
H	-0.018890	-0.860471	-2.130639
H	-0.082276	-2.603143	-1.972169
H	1.640585	-1.425371	1.578580
H	5.613827	-0.623479	0.096963
H	5.625992	-2.388244	0.157076
H	5.902311	-2.305514	2.648997
H	7.190540	-1.437823	1.818984
H	5.890159	-0.535360	2.590309

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	1.433382
O1	C17	1.333354
O2	C17	1.212343
C3	C4	1.532727
C3	H20	1.097379
C3	C8	1.538146
C3	C9	1.525795
C4	C5	1.525254
C4	H22	1.095841
C4	H21	1.096669
C5	C6	1.524201
C5	H23	1.095983
C5	H24	1.089862
C6	H25	1.095828
C6	H26	1.097024
C6	C7	1.530679
C7	H27	1.097016
C7	C10	1.524744
C7	C11	1.525720
C8	H28	1.097186
C8	H29	1.094540
C8	C12	1.490193
C9	H31	1.092951
C9	H30	1.091662
C9	H32	1.091379
C10	H33	1.093148
C10	H34	1.092021
C10	H35	1.091916
C11	H38	1.090969
C11	H36	1.091881
C11	H37	1.093410
C12	H39	1.086609
C12	C13	1.337604
C13	C14	1.460211
C13	H40	1.086616
C14	C15	1.495555
C14	C16	1.351503
C15	H41	1.082518
C15	H43	1.091550
C15	H42	1.092113
C16	C17	1.465052
C16	H44	1.084156
C18	C19	1.507666
C18	H46	1.092518
C18	H45	1.092639
C19	H49	1.090482
C19	H48	1.090198
C19	H47	1.090432

Solvation input


CPCM Dielectric	-0.01700302Eh
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	-816.42824366	Eh
Nuclear Repulsion	1435.46632269	Eh
Electronic Energy	-2251.89456635	Eh
One Electron Energy	-3956.31676213	Eh
Two Electron Energy	1704.42219578	Eh
Potential Energy	-1628.87190184	Eh
Kinetic Energy	812.44365818	Eh
Virial Ratio	2.00490445
Dispersion correction	-0.020401913	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.76613	15.79739	-0.96874
y	16.00557	-15.95995	0.04562
z	0.34062	0.29666	0.63728
μ [Debye]			2.94965

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42824366	Eh
Final Single Point Energy	-816.44864557
CPCM Dielectric	-0.01700302	Eh
Nuclear Repulsion	1435.46632269	Eh
Dispersion correction	-0.020401913	Eh

Report data

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