Hydroprene_CONF23_water

Title:	Hydroprene_CONF23_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350642
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_CONF23_water
O	3.435127	-0.869832	1.165988
O	3.196937	-1.607702	-0.932593
C	-4.153926	-0.211499	0.056247
C	-3.281996	0.953027	0.550109
C	-2.229435	1.450204	-0.437503
C	-1.308086	2.494098	0.183591
C	-0.181756	2.990443	-0.725523
C	-3.538949	-1.583608	0.398342
C	-5.554756	-0.135082	0.653587
C	0.495751	4.210540	-0.111178
C	0.852796	1.903181	-1.003024
C	-2.211706	-1.807760	-0.235435
C	-1.048935	-1.800271	0.425063
C	0.264788	-1.845666	-0.208248
C	0.318337	-2.159832	-1.670097
C	1.320736	-1.520612	0.569911
C	2.713719	-1.358520	0.153724
C	4.825407	-0.588249	0.951223
C	5.042439	0.728399	0.240404
H	-4.246350	-0.142072	-1.034095
H	-2.794829	0.660721	1.488155
H	-3.927912	1.798710	0.808730
H	-2.732075	1.880745	-1.310146
H	-1.641345	0.611425	-0.813054
H	-1.913416	3.350144	0.501923
H	-0.862995	2.085140	1.099085
H	-0.624995	3.294061	-1.681493
H	-4.230549	-2.362411	0.061505
H	-3.459124	-1.671622	1.485938
H	-5.518048	-0.171169	1.745014
H	-6.053546	0.793529	0.371939
H	-6.181079	-0.963257	0.316932
H	-0.212688	5.026022	0.046059
H	1.297188	4.588458	-0.748690
H	0.936538	3.966046	0.858742
H	1.648572	2.274905	-1.651561
H	1.319932	1.565788	-0.073309
H	0.421099	1.028970	-1.492862
H	-2.219279	-1.919009	-1.315960
H	-1.059733	-1.658453	1.502221
H	-0.084067	-1.322286	-2.246478
H	-0.305530	-3.025104	-1.896780
H	1.319921	-2.360955	-2.028748
H	1.126576	-1.290876	1.611339
H	5.302102	-1.411963	0.418213
H	5.252420	-0.552073	1.951813
H	4.676505	0.713746	-0.785477
H	4.558093	1.549046	0.770096
H	6.111765	0.940330	0.207882

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	1.434675
O1	C17	1.335636
O2	C17	1.214774
C3	C9	1.524788
C3	H20	1.096452
C3	C8	1.542047
C3	C4	1.536321
C4	H21	1.096679
C4	H22	1.095113
C4	C5	1.526580
C5	H24	1.091072
C5	H23	1.095225
C5	C6	1.524584
C6	H25	1.095707
C6	H26	1.097033
C6	C7	1.530185
C7	C10	1.524819
C7	C11	1.526251
C7	H27	1.096596
C8	H29	1.094067
C8	H28	1.094671
C8	C12	1.487781
C9	H31	1.091071
C9	H32	1.091554
C9	H30	1.092640
C10	H33	1.091614
C10	H35	1.093076
C10	H34	1.091579
C11	H36	1.091805
C11	H38	1.091123
C11	H37	1.093810
C12	H39	1.086263
C12	C13	1.337292
C13	H40	1.086507
C13	C14	1.459113
C14	C15	1.496185
C14	C16	1.351376
C15	H43	1.082706
C15	H41	1.093447
C15	H42	1.090546
C16	H44	1.083997
C16	C17	1.462835
C18	H45	1.090799
C18	H46	1.088499
C18	C19	1.511929
C19	H47	1.089291
C19	H48	1.090241
C19	H49	1.090610

Solvation input


CPCM Dielectric	-0.02058986Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-816.41222194	Eh
Nuclear Repulsion	1500.93353103	Eh
Electronic Energy	-2317.34575297	Eh
One Electron Energy	-4087.42569959	Eh
Two Electron Energy	1770.07994662	Eh
Potential Energy	-1628.86440030	Eh
Kinetic Energy	812.45217836	Eh
Virial Ratio	2.00487419
Dispersion correction	-0.023565153	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.09610	11.97059	-1.12551
y	16.33877	-15.88672	0.45205
z	-1.65055	2.11843	0.46788
μ [Debye]			3.30437

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41222194	Eh
Final Single Point Energy	-816.43578709
CPCM Dielectric	-0.02058986	Eh
Nuclear Repulsion	1500.93353103	Eh
Dispersion correction	-0.023565153	Eh

Report data

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