Hydroprene_CONF1005_octanol

Title:	Hydroprene_CONF1005_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350924
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_CONF1005_octanol
O	4.454789	-1.626543	0.280497
O	3.505462	-3.627819	0.019457
C	-3.161645	0.080341	-0.674969
C	-4.225676	1.163395	-0.478889
C	-3.770938	2.456836	0.195112
C	-2.612121	3.152571	-0.509510
C	-2.210190	4.497787	0.101225
C	-2.524244	-0.326032	0.664813
C	-3.769603	-1.116627	-1.397927
C	-0.900790	4.987908	-0.507176
C	-3.296315	5.555449	-0.063821
C	-1.477431	-1.379707	0.516144
C	-0.164626	-1.123926	0.522002
C	0.892801	-2.116457	0.345325
C	0.477140	-3.541001	0.160937
C	2.163501	-1.658517	0.360097
C	3.396975	-2.434153	0.200317
C	5.757819	-2.208748	0.149331
C	6.774105	-1.105975	0.305012
H	-2.362436	0.481931	-1.307997
H	-5.054640	0.738248	0.098508
H	-4.641788	1.410789	-1.461602
H	-3.496868	2.266850	1.238023
H	-4.634978	3.125761	0.237292
H	-1.736906	2.494443	-0.498508
H	-2.861955	3.301441	-1.567688
H	-2.045366	4.344268	1.175012
H	-3.314571	-0.688840	1.331649
H	-2.084685	0.552998	1.141533
H	-4.529881	-1.606988	-0.784229
H	-4.249160	-0.806682	-2.328487
H	-3.020759	-1.866462	-1.658568
H	-0.093187	4.268832	-0.355081
H	-0.583449	5.935102	-0.066244
H	-1.000913	5.145520	-1.584423
H	-4.233446	5.270567	0.416605
H	-2.989733	6.507234	0.374965
H	-3.509595	5.735968	-1.120958
H	-1.827514	-2.397355	0.375734
H	0.163544	-0.097850	0.668060
H	-0.168623	-3.636098	-0.714262
H	-0.108192	-3.875433	1.019706
H	1.313214	-4.217768	0.038064
H	2.312837	-0.594426	0.504987
H	5.853166	-2.688167	-0.827925
H	5.900360	-2.976660	0.913236
H	7.775200	-1.527315	0.210519
H	6.662499	-0.340734	-0.463886
H	6.705769	-0.628820	1.283145

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	1.333279
O1	C18	1.433197
O2	C17	1.212154
C3	C4	1.530887
C3	H20	1.095780
C3	C9	1.524800
C3	C8	1.538322
C4	H22	1.095481
C4	H21	1.096047
C4	C5	1.527761
C5	H23	1.094930
C5	H24	1.093529
C5	C6	1.524269
C6	H25	1.095105
C6	H26	1.097415
C6	C7	1.531062
C7	C11	1.524978
C7	H27	1.097157
C7	C10	1.524762
C8	H29	1.092322
C8	H28	1.095863
C8	C12	1.492699
C9	H31	1.091780
C9	H30	1.093207
C9	H32	1.091308
C10	H34	1.091926
C10	H35	1.093310
C10	H33	1.091983
C11	H38	1.093441
C11	H37	1.091980
C11	H36	1.090954
C12	C13	1.337503
C12	H39	1.085302
C13	H40	1.087134
C13	C14	1.460987
C14	C16	1.350780
C14	C15	1.495359
C15	H41	1.091800
C15	H43	1.082650
C15	H42	1.091761
C16	C17	1.465810
C16	H44	1.084244
C18	H45	1.092686
C18	H46	1.092501
C18	C19	1.507708
C19	H47	1.090251
C19	H49	1.090454
C19	H48	1.090529

Solvation input


CPCM Dielectric	-0.01692733Eh
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	-816.42873448	Eh
Nuclear Repulsion	1388.03405837	Eh
Electronic Energy	-2204.46279286	Eh
One Electron Energy	-3861.20656945	Eh
Two Electron Energy	1656.74377659	Eh
Potential Energy	-1628.86919919	Eh
Kinetic Energy	812.44046471	Eh
Virial Ratio	2.00490900
Dispersion correction	-0.019140557	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.54175	19.84652	-0.69523
y	22.26027	-21.30543	0.95484
z	-3.44833	3.58837	0.14004
μ [Debye]			3.02321

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42873448	Eh
Final Single Point Energy	-816.44787504
CPCM Dielectric	-0.01692733	Eh
Nuclear Repulsion	1388.03405837	Eh
Dispersion correction	-0.019140557	Eh

Report data

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