Hydroprene_CONF205_octanol

Title:	Hydroprene_CONF205_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350868
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_CONF205_octanol
O	4.000104	-0.793100	0.696297
O	3.524464	-2.417817	-0.763091
C	-3.955400	-0.509007	-0.274155
C	-3.187243	0.590474	-1.015507
C	-2.658963	1.730460	-0.150570
C	-1.779720	2.691712	-0.943204
C	-1.149471	3.815292	-0.117711
C	-3.096018	-1.221649	0.784965
C	-5.244534	0.003029	0.357971
C	-0.138575	4.590532	-0.955186
C	-2.194247	4.762662	0.462351
C	-1.834369	-1.777487	0.220650
C	-0.608770	-1.388681	0.588219
C	0.642424	-1.880274	0.016826
C	0.551682	-2.946273	-1.027676
C	1.780678	-1.312321	0.471019
C	3.154716	-1.597220	0.048177
C	5.404310	-0.917008	0.440122
C	6.034006	-2.046672	1.223553
H	-4.231390	-1.259631	-1.024147
H	-3.839533	1.004925	-1.791597
H	-2.347596	0.134619	-1.550746
H	-2.073120	1.331617	0.684107
H	-3.497226	2.270458	0.297918
H	-0.977382	2.113948	-1.416223
H	-2.358715	3.131459	-1.764647
H	-0.608252	3.353628	0.717555
H	-3.689436	-2.041121	1.205469
H	-2.873062	-0.543246	1.612689
H	-5.051134	0.712786	1.164884
H	-5.874801	0.505161	-0.378780
H	-5.828183	-0.816689	0.782027
H	-0.621088	5.078717	-1.806108
H	0.640934	3.936090	-1.351127
H	0.354749	5.368578	-0.368868
H	-2.775852	5.238045	-0.332197
H	-2.895986	4.252744	1.123910
H	-1.725444	5.558111	1.045396
H	-1.955293	-2.527030	-0.556883
H	-0.515175	-0.630446	1.361212
H	0.008184	-3.809550	-0.639400
H	1.518228	-3.284981	-1.379172
H	-0.013435	-2.582145	-1.888249
H	1.690312	-0.543162	1.229838
H	5.824123	0.038939	0.751249
H	5.589417	-1.025334	-0.630000
H	5.861732	-1.931790	2.294237
H	5.662416	-3.023421	0.915350
H	7.112402	-2.036028	1.058967

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	1.432750
O1	C17	1.334672
O2	C17	1.211713
C3	C4	1.532490
C3	H20	1.096401
C3	C9	1.524346
C3	C8	1.538873
C4	H22	1.095122
C4	C5	1.525373
C4	H21	1.095248
C5	C6	1.524907
C5	H24	1.093355
C5	H23	1.094976
C6	H25	1.096040
C6	C7	1.530060
C6	H26	1.096987
C7	C11	1.524972
C7	C10	1.524556
C7	H27	1.097142
C8	C12	1.489686
C8	H28	1.095675
C8	H29	1.093191
C9	H30	1.091910
C9	H32	1.091974
C9	H31	1.091868
C10	H35	1.092013
C10	H33	1.093257
C10	H34	1.092107
C11	H38	1.091997
C11	H37	1.090924
C11	H36	1.093417
C12	H39	1.086736
C12	C13	1.337300
C13	C14	1.460698
C13	H40	1.086830
C14	C16	1.350735
C14	C15	1.495183
C15	H43	1.092031
C15	H41	1.091511
C15	H42	1.082813
C16	H44	1.084241
C16	C17	1.465586
C18	H45	1.089439
C18	H46	1.091403
C18	C19	1.512092
C19	H47	1.090523
C19	H49	1.090935
C19	H48	1.089544

Solvation input


CPCM Dielectric	-0.01644356Eh
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	-816.42835689	Eh
Nuclear Repulsion	1428.91045415	Eh
Electronic Energy	-2245.33881104	Eh
One Electron Energy	-3943.17396765	Eh
Two Electron Energy	1697.83515661	Eh
Potential Energy	-1628.87427977	Eh
Kinetic Energy	812.44592289	Eh
Virial Ratio	2.00490178
Dispersion correction	-0.020092666	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.31036	17.41978	-0.89058
y	17.04628	-16.61100	0.43527
z	-0.57957	1.07375	0.49417
μ [Debye]			2.81533

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42835689	Eh
Final Single Point Energy	-816.44844955
CPCM Dielectric	-0.01644356	Eh
Nuclear Repulsion	1428.91045415	Eh
Dispersion correction	-0.020092666	Eh

Report data

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