Hydroprene_CONF792_octanol

Title:	Hydroprene_CONF792_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350731
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_CONF792_octanol
O	4.149137	-2.885114	-0.405879
O	4.244154	-0.988259	0.775005
C	-3.291792	-0.391147	-0.436783
C	-3.307193	1.107754	-0.127585
C	-3.679797	1.986519	-1.316335
C	-3.742405	3.477212	-0.990214
C	-2.468406	4.097217	-0.409999
C	-2.659339	-1.207650	0.706371
C	-4.687950	-0.929723	-0.726952
C	-1.255624	3.871257	-1.305115
C	-2.680174	5.586565	-0.162187
C	-1.241955	-0.832571	0.989405
C	-0.189573	-1.527123	0.543882
C	1.211883	-1.172174	0.756498
C	1.498500	0.059701	1.554124
C	2.132743	-1.991345	0.203810
C	3.592598	-1.864475	0.249391
C	5.577529	-2.976344	-0.466874
C	6.159450	-3.618823	0.771621
H	-2.669385	-0.548144	-1.326522
H	-2.318795	1.409420	0.229743
H	-3.997755	1.295437	0.703990
H	-4.654728	1.689564	-1.712237
H	-2.965700	1.811622	-2.127865
H	-4.009029	4.022663	-1.903129
H	-4.565319	3.650486	-0.287843
H	-2.263950	3.628901	0.559418
H	-2.711677	-2.268409	0.446800
H	-3.261225	-1.071451	1.611393
H	-5.351096	-0.781141	0.129144
H	-5.147234	-0.442263	-1.587655
H	-4.663028	-2.000012	-0.941487
H	-1.422297	4.277821	-2.306469
H	-1.013705	2.812825	-1.417245
H	-0.368722	4.360527	-0.897014
H	-2.866485	6.120534	-1.097858
H	-3.535060	5.766979	0.493095
H	-1.806398	6.043247	0.307158
H	-1.081630	0.069154	1.571166
H	-0.370265	-2.430887	-0.032439
H	1.042119	-0.017503	2.542813
H	1.054483	0.932819	1.071325
H	2.556607	0.248834	1.684803
H	1.771323	-2.852850	-0.346384
H	6.017198	-1.994370	-0.649088
H	5.775467	-3.593459	-1.342641
H	7.233011	-3.754320	0.632975
H	6.015367	-3.007397	1.662057
H	5.722656	-4.601834	0.951358

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	1.432601
O1	C17	1.334473
O2	C17	1.211837
C3	C4	1.530537
C3	H20	1.097121
C3	C9	1.524309
C3	C8	1.540609
C4	H22	1.097095
C4	H21	1.093442
C4	C5	1.524529
C5	H23	1.093349
C5	H24	1.095036
C5	C6	1.527233
C6	C7	1.531055
C6	H25	1.096366
C6	H26	1.095690
C7	C11	1.524603
C7	H27	1.095852
C7	C10	1.524182
C8	H28	1.093310
C8	H29	1.095391
C8	C12	1.493241
C9	H30	1.093041
C9	H31	1.090582
C9	H32	1.091863
C10	H33	1.093519
C10	H35	1.092029
C10	H34	1.091502
C11	H38	1.091938
C11	H37	1.092142
C11	H36	1.093305
C12	C13	1.337311
C12	H39	1.085015
C13	C14	1.461257
C13	H40	1.087007
C14	C15	1.495283
C14	C16	1.350736
C15	H42	1.092054
C15	H43	1.082792
C15	H41	1.091673
C16	C17	1.466066
C16	H44	1.084218
C18	H45	1.091230
C18	H46	1.089485
C18	C19	1.511715
C19	H48	1.089715
C19	H47	1.090924
C19	H49	1.090598

Solvation input


CPCM Dielectric	-0.01647378Eh
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	-816.42730139	Eh
Nuclear Repulsion	1400.83521199	Eh
Electronic Energy	-2217.26251338	Eh
One Electron Energy	-3886.91879232	Eh
Two Electron Energy	1669.65627894	Eh
Potential Energy	-1628.86925110	Eh
Kinetic Energy	812.44194971	Eh
Virial Ratio	2.00490540
Dispersion correction	-0.019594843	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.44250	21.44147	-1.00103
y	17.44280	-17.87632	-0.43352
z	-3.21663	2.99711	-0.21952
μ [Debye]			2.82836

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42730139	Eh
Final Single Point Energy	-816.44689623
CPCM Dielectric	-0.01647378	Eh
Nuclear Repulsion	1400.83521199	Eh
Dispersion correction	-0.019594843	Eh

Report data

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