Hydroprene_CONF447_water

Title:	Hydroprene_CONF447_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350571
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_CONF447_water
O	4.117532	-1.080130	-0.195557
O	3.384608	-2.367359	1.480800
C	-3.745406	-0.132947	-0.342146
C	-2.920130	1.115987	-0.027144
C	-2.401235	1.865988	-1.248657
C	-1.404361	2.972528	-0.912444
C	-1.891615	4.046990	0.061147
C	-2.928613	-1.222151	-1.066972
C	-4.390929	-0.676492	0.927453
C	-0.772907	5.044163	0.339081
C	-3.132331	4.766596	-0.453792
C	-1.781365	-1.727836	-0.259860
C	-0.501296	-1.446977	-0.527931
C	0.643332	-1.883193	0.267326
C	0.369330	-2.760973	1.446330
C	1.856341	-1.438643	-0.129149
C	3.155064	-1.700446	0.492208
C	5.480630	-1.239787	0.222645
C	6.087454	-2.524817	-0.293054
H	-4.548390	0.155628	-1.029931
H	-2.079187	0.840025	0.619888
H	-3.542787	1.790205	0.569518
H	-3.249060	2.273929	-1.808117
H	-1.903994	1.172561	-1.932254
H	-0.501448	2.510703	-0.497621
H	-1.092071	3.461736	-1.842171
H	-2.148182	3.565057	1.011058
H	-2.568389	-0.842106	-2.024830
H	-3.601789	-2.054689	-1.293550
H	-5.072045	0.056684	1.362361
H	-4.964960	-1.584144	0.730895
H	-3.645361	-0.915159	1.688961
H	0.117078	4.547457	0.730601
H	-1.078892	5.795713	1.069277
H	-0.480987	5.571253	-0.572883
H	-2.938430	5.237154	-1.421280
H	-3.979377	4.090448	-0.580671
H	-3.447182	5.551977	0.236087
H	-2.028750	-2.336820	0.603945
H	-0.274617	-0.830699	-1.393966
H	-0.181806	-3.648888	1.132732
H	-0.265096	-2.237871	2.164270
H	1.265532	-3.082918	1.960565
H	1.894356	-0.805104	-1.007753
H	5.557281	-1.170586	1.308506
H	5.998579	-0.380136	-0.199506
H	6.030719	-2.581585	-1.380172
H	7.141040	-2.556773	-0.013858
H	5.607459	-3.408303	0.126182

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	1.434719
O1	C17	1.335724
O2	C17	1.214404
C3	C4	1.529753
C3	C8	1.542365
C3	H20	1.095950
C3	C9	1.524475
C4	H22	1.094658
C4	C5	1.524417
C4	H21	1.096353
C5	C6	1.526836
C5	H24	1.093341
C5	H23	1.094632
C6	H26	1.096012
C6	C7	1.529629
C6	H25	1.095725
C7	C11	1.523933
C7	H27	1.095635
C7	C10	1.524175
C8	H28	1.091644
C8	C12	1.491082
C8	H29	1.094360
C9	H32	1.092121
C9	H30	1.091151
C9	H31	1.091778
C10	H33	1.091823
C10	H34	1.091623
C10	H35	1.093032
C11	H37	1.091220
C11	H38	1.091736
C11	H36	1.093186
C12	H39	1.085458
C12	C13	1.337655
C13	C14	1.460442
C13	H40	1.086830
C14	C16	1.351373
C14	C15	1.495201
C15	H43	1.082250
C15	H42	1.091591
C15	H41	1.091095
C16	H44	1.083864
C16	C17	1.463320
C18	H45	1.090760
C18	H46	1.088799
C18	C19	1.511781
C19	H47	1.090077
C19	H48	1.090420
C19	H49	1.089358

Solvation input


CPCM Dielectric	-0.02012024Eh
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	-816.41329947	Eh
Nuclear Repulsion	1428.95177566	Eh
Electronic Energy	-2245.36507513	Eh
One Electron Energy	-3943.26969548	Eh
Two Electron Energy	1697.90462035	Eh
Potential Energy	-1628.87299402	Eh
Kinetic Energy	812.45969454	Eh
Virial Ratio	2.00486622
Dispersion correction	-0.020501110	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.68302	17.77214	-0.91088
y	17.01974	-16.61310	0.40664
z	-1.64409	0.89776	-0.74633
μ [Debye]			3.16662

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41329947	Eh
Final Single Point Energy	-816.43380058
CPCM Dielectric	-0.02012024	Eh
Nuclear Repulsion	1428.95177566	Eh
Dispersion correction	-0.020501110	Eh

Report data

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