Hydroprene_CONF98_octanol

Title:	Hydroprene_CONF98_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350716
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_CONF98_octanol
O	4.034598	-1.396938	1.420790
O	3.817276	-0.973285	-0.763554
C	-3.771862	-0.082955	0.136668
C	-3.178359	1.027423	1.009004
C	-3.515019	2.448985	0.563741
C	-2.991107	2.830778	-0.821961
C	-1.493991	2.613443	-1.052745
C	-2.997660	-1.400393	0.318637
C	-5.253304	-0.285198	0.428957
C	-1.117894	2.994878	-2.480063
C	-0.636643	3.378837	-0.052257
C	-1.643484	-1.327708	-0.299342
C	-0.489644	-1.378312	0.374435
C	0.840126	-1.238187	-0.214727
C	0.923779	-1.010954	-1.690282
C	1.887964	-1.318318	0.633552
C	3.314209	-1.209141	0.313371
C	5.463725	-1.368639	1.331984
C	6.029588	-2.688973	0.860193
H	-3.674440	0.201845	-0.917353
H	-2.090743	0.920845	1.053498
H	-3.526620	0.883725	2.038051
H	-3.118675	3.146092	1.307557
H	-4.599150	2.598228	0.576977
H	-3.543951	2.276879	-1.587678
H	-3.224670	3.886773	-1.000824
H	-1.277384	1.545289	-0.932158
H	-3.561389	-2.207713	-0.161589
H	-2.926996	-1.649931	1.381845
H	-5.698944	-1.016562	-0.248187
H	-5.408393	-0.641779	1.450457
H	-5.815666	0.643705	0.318009
H	-1.687043	2.418883	-3.212990
H	-0.058364	2.816987	-2.676095
H	-1.312238	4.053346	-2.672295
H	0.426701	3.218735	-0.242177
H	-0.822819	4.454539	-0.114994
H	-0.827209	3.072594	0.977737
H	-1.633675	-1.187654	-1.376796
H	-0.522348	-1.518466	1.451549
H	1.940694	-0.926906	-2.052723
H	0.390960	-0.096047	-1.960018
H	0.436373	-1.826135	-2.228383
H	1.672898	-1.492807	1.681733
H	5.796744	-1.154591	2.347048
H	5.792584	-0.545076	0.695781
H	5.699742	-3.511361	1.495965
H	5.752813	-2.914020	-0.169380
H	7.118586	-2.648916	0.909391

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	1.334393
O1	C18	1.432163
O2	C17	1.211805
C3	H20	1.096158
C3	C9	1.523485
C3	C8	1.538878
C3	C4	1.531716
C4	H21	1.093731
C4	C5	1.527232
C4	H22	1.095843
C5	H24	1.094435
C5	H23	1.093759
C5	C6	1.529843
C6	H26	1.096207
C6	H25	1.094880
C6	C7	1.530311
C7	C10	1.524526
C7	H27	1.096546
C7	C11	1.523762
C8	H29	1.094383
C8	H28	1.095524
C8	C12	1.490293
C9	H32	1.091522
C9	H31	1.093007
C9	H30	1.091793
C10	H34	1.092098
C10	H33	1.092192
C10	H35	1.093196
C11	H36	1.091972
C11	H37	1.093495
C11	H38	1.091324
C12	H39	1.086563
C12	C13	1.337117
C13	C14	1.461176
C13	H40	1.086686
C14	C16	1.350542
C14	C15	1.495291
C15	H41	1.082841
C15	H42	1.092570
C15	H43	1.091621
C16	C17	1.465814
C16	H44	1.084151
C18	C19	1.511975
C18	H46	1.091402
C18	H45	1.089529
C19	H49	1.090844
C19	H48	1.089620
C19	H47	1.090562

Solvation input


CPCM Dielectric	-0.01636528Eh
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	-816.42670206	Eh
Nuclear Repulsion	1462.96192068	Eh
Electronic Energy	-2279.38862274	Eh
One Electron Energy	-4011.19694605	Eh
Two Electron Energy	1731.80832331	Eh
Potential Energy	-1628.87224869	Eh
Kinetic Energy	812.44554663	Eh
Virial Ratio	2.00490021
Dispersion correction	-0.022344740	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.09071	18.13226	-0.95845
y	12.09777	-12.30329	-0.20552
z	-3.50488	4.05634	0.55146
μ [Debye]			2.85879

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42670206	Eh
Final Single Point Energy	-816.4490468
CPCM Dielectric	-0.01636528	Eh
Nuclear Repulsion	1462.96192068	Eh
Dispersion correction	-0.022344740	Eh

Report data

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