Hydroprene_CONF123_octanol

Title:	Hydroprene_CONF123_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350903
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_CONF123_octanol
O	3.463530	-0.633471	0.944437
O	3.157703	-1.439981	-1.113459
C	-4.200902	-0.213558	0.213119
C	-3.303718	0.958294	0.637495
C	-2.361050	1.473800	-0.451377
C	-1.172987	2.232268	0.126655
C	-0.251731	2.895208	-0.899220
C	-3.528733	-1.571617	0.501871
C	-5.548987	-0.166011	0.922486
C	0.872111	3.642355	-0.190231
C	0.327565	1.896256	-1.895833
C	-2.222813	-1.751237	-0.191507
C	-1.032913	-1.671360	0.413739
C	0.257358	-1.704638	-0.269244
C	0.266292	-2.088033	-1.714792
C	1.333982	-1.322981	0.452288
C	2.711047	-1.161890	-0.021140
C	4.845806	-0.382232	0.661198
C	5.442680	0.312640	1.859075
H	-4.384075	-0.143475	-0.865893
H	-2.720648	0.654553	1.515096
H	-3.925718	1.791201	0.979899
H	-2.920556	2.120068	-1.136704
H	-2.001526	0.639973	-1.057185
H	-1.541473	3.002132	0.814410
H	-0.581750	1.541305	0.741583
H	-0.844479	3.627731	-1.461058
H	-4.211176	-2.369163	0.190551
H	-3.394788	-1.668633	1.583744
H	-5.425630	-0.201025	2.007912
H	-6.089029	0.751946	0.683663
H	-6.185308	-1.006136	0.636796
H	1.504274	2.952968	0.376056
H	0.483601	4.383689	0.511534
H	1.515195	4.167814	-0.899205
H	0.905481	1.119828	-1.386412
H	-0.445471	1.402165	-2.486014
H	0.999781	2.390881	-2.600270
H	-2.272974	-1.904301	-1.265810
H	-1.003659	-1.493473	1.485369
H	-0.220004	-1.313798	-2.313194
H	-0.303025	-3.005942	-1.866868
H	1.263274	-2.236767	-2.110504
H	1.174909	-1.053550	1.490524
H	4.937365	0.241334	-0.230921
H	5.359307	-1.326304	0.463162
H	4.959033	1.271140	2.050826
H	5.372198	-0.298266	2.759578
H	6.498952	0.506153	1.671183

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	1.433190
O1	C17	1.333340
O2	C17	1.212434
C3	C8	1.542567
C3	H20	1.096691
C3	C9	1.524072
C3	C4	1.535666
C4	H21	1.096546
C4	H22	1.094467
C4	C5	1.529710
C5	H24	1.091571
C5	C6	1.523446
C5	H23	1.095620
C6	H25	1.096120
C6	H26	1.097783
C6	C7	1.529909
C7	C10	1.524439
C7	C11	1.525361
C7	H27	1.097088
C8	H29	1.094442
C8	H28	1.094864
C8	C12	1.489451
C9	H30	1.092974
C9	H32	1.091940
C9	H31	1.091479
C10	H34	1.092241
C10	H33	1.093419
C10	H35	1.091929
C11	H36	1.093772
C11	H38	1.092135
C11	H37	1.090882
C12	H39	1.086311
C12	C13	1.337372
C13	H40	1.086688
C13	C14	1.460265
C14	C16	1.351070
C14	C15	1.495554
C15	H42	1.090782
C15	H43	1.082905
C15	H41	1.092707
C16	H44	1.084358
C16	C17	1.465057
C18	H45	1.092288
C18	H46	1.092782
C18	C19	1.507984
C19	H47	1.090599
C19	H49	1.090166
C19	H48	1.090449

Solvation input


CPCM Dielectric	-0.01685150Eh
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	-816.42606464	Eh
Nuclear Repulsion	1500.04451565	Eh
Electronic Energy	-2316.47058029	Eh
One Electron Energy	-4085.51978349	Eh
Two Electron Energy	1769.04920320	Eh
Potential Energy	-1628.86825132	Eh
Kinetic Energy	812.44218668	Eh
Virial Ratio	2.00490358
Dispersion correction	-0.023380896	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.71779	11.70455	-1.01325
y	13.82259	-13.44393	0.37866
z	0.32150	0.24176	0.56326
μ [Debye]			3.09986

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42606464	Eh
Final Single Point Energy	-816.44944554
CPCM Dielectric	-0.0168515	Eh
Nuclear Repulsion	1500.04451565	Eh
Dispersion correction	-0.023380896	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License