Hydroprene_CONF1359_water

Title:	Hydroprene_CONF1359_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350677
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_CONF1359_water
O	4.817486	-2.663470	0.304527
O	4.041760	-4.541178	-0.626455
C	-1.731358	1.208034	-0.054864
C	-3.225796	1.528518	-0.102730
C	-3.558494	2.937635	-0.579225
C	-5.051771	3.235857	-0.507163
C	-5.459159	4.602276	-1.060630
C	-1.514088	-0.164409	0.602882
C	-1.092261	1.254720	-1.437241
C	-6.977685	4.721578	-1.120209
C	-4.870097	5.750075	-0.247869
C	-0.077290	-0.462303	0.859927
C	0.587905	-1.498881	0.339244
C	2.006058	-1.789878	0.548165
C	2.760447	-0.881137	1.465779
C	2.496279	-2.862828	-0.111377
C	3.843646	-3.436168	-0.156509
C	6.158405	-3.181816	0.337881
C	6.396825	-4.071181	1.535710
H	-1.244615	1.960819	0.577830
H	-3.645126	1.390450	0.899976
H	-3.728039	0.796030	-0.745479
H	-3.220872	3.078391	-1.610416
H	-2.999279	3.656797	0.027198
H	-5.589658	2.458489	-1.061244
H	-5.391603	3.156027	0.532473
H	-5.074764	4.677556	-2.085030
H	-1.960958	-0.946888	-0.017949
H	-2.046962	-0.173499	1.560243
H	-1.174190	2.243053	-1.889892
H	-0.030349	1.007615	-1.399204
H	-1.572540	0.540025	-2.110777
H	-7.416807	4.651205	-0.121852
H	-7.417520	3.929877	-1.729584
H	-7.286921	5.676979	-1.547945
H	-5.186673	6.716205	-0.645164
H	-5.199662	5.698640	0.793107
H	-3.779542	5.742453	-0.249164
H	0.435984	0.242142	1.508354
H	0.052831	-2.183013	-0.313430
H	2.212730	-0.755257	2.400203
H	2.852137	0.111519	1.020340
H	3.754151	-1.233960	1.708895
H	1.795712	-3.439388	-0.705083
H	6.788450	-2.296072	0.391744
H	6.386818	-3.697458	-0.595413
H	6.194447	-3.543713	2.467858
H	5.790505	-4.975656	1.508790
H	7.443979	-4.374886	1.546953

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	1.438005
O1	C17	1.325889
O2	C17	1.217023
C3	H20	1.097226
C3	C8	1.537347
C3	C4	1.529165
C3	C9	1.523677
C4	H22	1.096318
C4	C5	1.524253
C4	H21	1.095591
C5	C6	1.524469
C5	H23	1.094146
C5	H24	1.094378
C6	C7	1.529507
C6	H25	1.095732
C6	H26	1.096678
C7	C10	1.524370
C7	H27	1.096732
C7	C11	1.524801
C8	H29	1.095709
C8	H28	1.094257
C8	C12	1.489698
C9	H31	1.090947
C9	H30	1.090141
C9	H32	1.093210
C10	H35	1.091502
C10	H34	1.091597
C10	H33	1.092931
C11	H36	1.091545
C11	H38	1.090582
C11	H37	1.093110
C12	H39	1.086347
C12	C13	1.337194
C13	H40	1.086427
C13	C14	1.462698
C14	C15	1.495636
C14	C16	1.351493
C15	H42	1.091874
C15	H43	1.082145
C15	H41	1.090407
C16	C17	1.464976
C16	H44	1.084298
C18	C19	1.510830
C18	H45	1.088302
C18	H46	1.090457
C19	H49	1.090364
C19	H47	1.089990
C19	H48	1.089231

Solvation input


CPCM Dielectric	-0.02260949Eh
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	-816.41363158	Eh
Nuclear Repulsion	1348.23806478	Eh
Electronic Energy	-2164.65169636	Eh
One Electron Energy	-3781.53670158	Eh
Two Electron Energy	1616.88500522	Eh
Potential Energy	-1628.87100365	Eh
Kinetic Energy	812.45737207	Eh
Virial Ratio	2.00486950
Dispersion correction	-0.018874384	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.19689	27.90539	-0.29150
y	28.37403	-26.53854	1.83549
z	0.24065	0.69608	0.93673
μ [Debye]			5.29002

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41363158	Eh
Final Single Point Energy	-816.43250596
CPCM Dielectric	-0.02260949	Eh
Nuclear Repulsion	1348.23806478	Eh
Dispersion correction	-0.018874384	Eh

Report data

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