Hydroprene_CONF571_water

Title:	Hydroprene_CONF571_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350548
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_CONF571_water
O	4.260775	-3.395883	0.624441
O	4.514280	-1.362974	1.507800
C	-2.912973	0.086600	-0.001943
C	-2.901069	1.353499	0.856183
C	-2.925792	2.675197	0.093187
C	-4.171642	2.860538	-0.766173
C	-4.334489	4.262472	-1.355284
C	-1.760586	0.033403	-1.022747
C	-2.914178	-1.152622	0.884798
C	-3.211176	4.609778	-2.325582
C	-5.688919	4.397288	-2.041643
C	-0.411633	0.133153	-0.395764
C	0.461108	-0.878340	-0.322646
C	1.772389	-0.814167	0.318661
C	2.173669	0.488165	0.933732
C	2.512398	-1.945108	0.301825
C	3.842249	-2.154515	0.877205
C	5.555085	-3.782918	1.109207
C	5.791890	-5.214430	0.699803
H	-3.838669	0.074910	-0.586742
H	-2.023806	1.334515	1.511620
H	-3.767989	1.318552	1.524656
H	-2.023415	2.770508	-0.517915
H	-2.877288	3.490939	0.821839
H	-4.178111	2.133098	-1.586349
H	-5.052639	2.632825	-0.155146
H	-4.302608	4.980334	-0.526575
H	-1.880208	0.852197	-1.739438
H	-1.840008	-0.895973	-1.592443
H	-2.944398	-2.068867	0.292093
H	-2.024800	-1.197176	1.516985
H	-3.783510	-1.158729	1.544799
H	-3.351710	5.604707	-2.752340
H	-3.179855	3.898198	-3.155083
H	-2.231575	4.599870	-1.846109
H	-6.509795	4.190469	-1.352305
H	-5.838030	5.403302	-2.438489
H	-5.777314	3.698846	-2.877680
H	-0.153599	1.096178	0.034297
H	0.189727	-1.834626	-0.761582
H	1.454392	0.777180	1.701960
H	2.158072	1.277638	0.180323
H	3.158384	0.467674	1.382073
H	2.090068	-2.812921	-0.191559
H	5.589537	-3.680923	2.195888
H	6.318567	-3.127454	0.685113
H	5.776400	-5.333146	-0.383638
H	6.773831	-5.526933	1.054073
H	5.052461	-5.886781	1.135201

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	1.435281
O1	C17	1.334184
O2	C17	1.214830
C3	C4	1.530214
C3	H20	1.095007
C3	C9	1.523805
C3	C8	1.540411
C4	H21	1.095239
C4	H22	1.095275
C4	C5	1.526322
C5	H23	1.093990
C5	C6	1.524793
C5	H24	1.094861
C6	C7	1.529376
C6	H25	1.096312
C6	H26	1.096067
C7	C11	1.524383
C7	H27	1.096860
C7	C10	1.524445
C8	C12	1.490883
C8	H28	1.094705
C8	H29	1.092978
C9	H31	1.092080
C9	H32	1.091502
C9	H30	1.091658
C10	H33	1.091676
C10	H34	1.093343
C10	H35	1.090693
C11	H36	1.091695
C11	H37	1.091689
C11	H38	1.092974
C12	H39	1.085795
C12	C13	1.337962
C13	C14	1.461113
C13	H40	1.086644
C14	C15	1.495128
C14	C16	1.351638
C15	H42	1.091392
C15	H43	1.082171
C15	H41	1.091358
C16	H44	1.083923
C16	C17	1.464041
C18	C19	1.507619
C18	H45	1.092001
C18	H46	1.091968
C19	H48	1.089667
C19	H49	1.090130
C19	H47	1.090036

Solvation input


CPCM Dielectric	-0.02083799Eh
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	-816.41520995	Eh
Nuclear Repulsion	1386.74998256	Eh
Electronic Energy	-2203.16519251	Eh
One Electron Energy	-3858.64796919	Eh
Two Electron Energy	1655.48277667	Eh
Potential Energy	-1628.86419464	Eh
Kinetic Energy	812.44898469	Eh
Virial Ratio	2.00488181
Dispersion correction	-0.019771124	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.25885	26.13186	-1.12699
y	15.88572	-16.03475	-0.14903
z	-6.55935	6.00878	-0.55057
μ [Debye]			3.21056

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41520995	Eh
Final Single Point Energy	-816.43498108
CPCM Dielectric	-0.02083799	Eh
Nuclear Repulsion	1386.74998256	Eh
Dispersion correction	-0.019771124	Eh

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