Hydroprene_CONF44_water

Title:	Hydroprene_CONF44_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350575
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_CONF44_water
O	3.705972	-0.819293	1.037139
O	3.363977	-1.757476	-0.965847
C	-4.178418	-0.314741	-0.276948
C	-3.381965	0.910536	-0.734906
C	-2.914527	1.856920	0.369627
C	-1.890783	2.874490	-0.136049
C	-0.467722	2.327492	-0.294035
C	-3.345117	-1.275460	0.589579
C	-5.462518	0.065382	0.449523
C	0.371899	3.251805	-1.167298
C	0.207579	2.129351	1.058472
C	-2.059816	-1.651190	-0.063122
C	-0.857126	-1.395476	0.462714
C	0.427161	-1.644435	-0.184537
C	0.409311	-2.253384	-1.549282
C	1.525320	-1.262483	0.504598
C	2.923307	-1.323955	0.079441
C	5.122603	-0.755975	0.818012
C	5.522515	0.449602	-0.001720
H	-4.457477	-0.863186	-1.183992
H	-3.996985	1.478843	-1.440448
H	-2.517327	0.567872	-1.312050
H	-2.492228	1.294211	1.207459
H	-3.777760	2.388577	0.778135
H	-2.236584	3.267858	-1.098570
H	-1.854080	3.734991	0.540696
H	-0.521839	1.353415	-0.794627
H	-3.942277	-2.176665	0.765187
H	-3.150823	-0.833237	1.570283
H	-5.257729	0.578494	1.391062
H	-6.080564	0.727456	-0.159753
H	-6.058345	-0.818628	0.683798
H	-0.050982	3.350028	-2.168688
H	1.393019	2.880770	-1.275177
H	0.431377	4.253893	-0.735163
H	0.323582	3.086158	1.574342
H	-0.360936	1.469609	1.715742
H	1.203164	1.695896	0.945632
H	-2.139725	-2.117595	-1.041361
H	-0.812181	-0.922897	1.440086
H	-0.146636	-3.192026	-1.535885
H	1.397242	-2.450547	-1.945371
H	-0.111449	-1.592510	-2.244909
H	1.370207	-0.831806	1.486761
H	5.480408	-1.681478	0.364989
H	5.549317	-0.691184	1.817632
H	6.610732	0.503090	-0.043171
H	5.154054	0.397512	-1.025363
H	5.162797	1.373777	0.450838

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	1.335827
O1	C18	1.434876
O2	C17	1.214396
C3	C9	1.523537
C3	H20	1.096082
C3	C8	1.538909
C3	C4	1.531459
C4	H21	1.094994
C4	C5	1.527787
C4	H22	1.094583
C5	H23	1.094048
C5	H24	1.093028
C5	C6	1.529447
C6	H26	1.095351
C6	H25	1.095793
C6	C7	1.532733
C7	H27	1.096516
C7	C10	1.523780
C7	C11	1.524653
C8	H29	1.093202
C8	H28	1.095266
C8	C12	1.489695
C9	H30	1.091658
C9	H32	1.091498
C9	H31	1.091577
C10	H35	1.092913
C10	H33	1.091448
C10	H34	1.091783
C11	H37	1.091088
C11	H38	1.091698
C11	H36	1.093187
C12	C13	1.337294
C12	H39	1.086679
C13	H40	1.086557
C13	C14	1.459557
C14	C15	1.494546
C14	C16	1.351572
C15	H43	1.091715
C15	H41	1.091011
C15	H42	1.082482
C16	C17	1.462500
C16	H44	1.083599
C18	H46	1.088817
C18	H45	1.090784
C18	C19	1.511723
C19	H47	1.090319
C19	H49	1.090094
C19	H48	1.089184

Solvation input


CPCM Dielectric	-0.02033405Eh
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	-816.41314722	Eh
Nuclear Repulsion	1502.05731876	Eh
Electronic Energy	-2318.47046598	Eh
One Electron Energy	-4089.55847021	Eh
Two Electron Energy	1771.08800424	Eh
Potential Energy	-1628.87372459	Eh
Kinetic Energy	812.46057737	Eh
Virial Ratio	2.00486494
Dispersion correction	-0.023948413	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.84824	13.77195	-1.07628
y	15.29295	-14.93945	0.35349
z	-1.08079	1.61218	0.53139
μ [Debye]			3.18052

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41314722	Eh
Final Single Point Energy	-816.43709563
CPCM Dielectric	-0.02033405	Eh
Nuclear Repulsion	1502.05731876	Eh
Dispersion correction	-0.023948413	Eh

Report data

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