Hydroprene_CONF739_water

Title:	Hydroprene_CONF739_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350524
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_CONF739_water
O	4.017047	-2.370543	-0.275948
O	3.758139	-0.583303	1.034295
C	-3.715181	-0.632224	-0.693460
C	-3.769058	0.824711	-0.211777
C	-2.555918	1.662798	-0.606567
C	-2.543692	3.035109	0.053169
C	-1.299089	3.872727	-0.243979
C	-3.035349	-1.575688	0.318858
C	-5.111086	-1.160407	-1.000903
C	-1.187369	4.237261	-1.720053
C	-1.287363	5.131896	0.614828
C	-1.692607	-1.115166	0.772187
C	-0.534710	-1.637582	0.353199
C	0.787534	-1.147738	0.731179
C	0.846793	0.018109	1.665365
C	1.849585	-1.785250	0.190296
C	3.268436	-1.485901	0.385030
C	5.443861	-2.249253	-0.186922
C	6.050372	-3.370013	-0.992493
H	-3.127941	-0.666660	-1.618576
H	-3.901360	0.844067	0.876433
H	-4.661708	1.306704	-0.623212
H	-2.544454	1.761697	-1.695968
H	-1.630591	1.140827	-0.346459
H	-3.436114	3.599306	-0.244059
H	-2.621265	2.897791	1.137553
H	-0.421438	3.271691	0.025888
H	-2.957277	-2.570629	-0.126588
H	-3.692713	-1.663959	1.190748
H	-5.754683	-1.103227	-0.119784
H	-5.585168	-0.579396	-1.793524
H	-5.086290	-2.202907	-1.323922
H	-2.057148	4.814814	-2.044208
H	-1.117535	3.358319	-2.361996
H	-0.300877	4.845681	-1.908845
H	-0.390796	5.728977	0.437675
H	-2.151728	5.763546	0.394957
H	-1.317809	4.890816	1.679202
H	-1.683974	-0.284469	1.470758
H	-0.557934	-2.475340	-0.338425
H	1.856290	0.327174	1.904074
H	0.334095	-0.222560	2.598328
H	0.322004	0.873319	1.233195
H	1.649276	-2.622528	-0.468257
H	5.755690	-2.311288	0.857765
H	5.758440	-1.278445	-0.575527
H	5.765857	-3.311742	-2.043203
H	7.136409	-3.300318	-0.938037
H	5.760754	-4.347359	-0.606163

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	1.334130
O1	C18	1.434725
O2	C17	1.214923
C3	C4	1.535442
C3	H20	1.096301
C3	C9	1.523827
C3	C8	1.541779
C4	H21	1.096394
C4	C5	1.526420
C4	H22	1.094724
C5	H23	1.093941
C5	H24	1.093773
C5	C6	1.522708
C6	H25	1.096850
C6	H26	1.095793
C6	C7	1.529359
C7	C11	1.524203
C7	H27	1.097426
C7	C10	1.524520
C8	H28	1.092898
C8	C12	1.490149
C8	H29	1.095496
C9	H31	1.091135
C9	H32	1.091679
C9	H30	1.092638
C10	H34	1.090645
C10	H35	1.091643
C10	H33	1.093233
C11	H36	1.091660
C11	H37	1.092910
C11	H38	1.091759
C12	H39	1.085419
C12	C13	1.337608
C13	H40	1.086610
C13	C14	1.459844
C14	C15	1.495130
C14	C16	1.351639
C15	H41	1.082399
C15	H43	1.092501
C15	H42	1.091421
C16	C17	1.463103
C16	H44	1.083905
C18	H46	1.091990
C18	H45	1.091997
C18	C19	1.507615
C19	H47	1.090108
C19	H48	1.089633
C19	H49	1.090108

Solvation input


CPCM Dielectric	-0.02100967Eh
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	-816.41318292	Eh
Nuclear Repulsion	1419.96314156	Eh
Electronic Energy	-2236.37632447	Eh
One Electron Energy	-3925.16127838	Eh
Two Electron Energy	1688.78495391	Eh
Potential Energy	-1628.87166267	Eh
Kinetic Energy	812.45847976	Eh
Virial Ratio	2.00486758
Dispersion correction	-0.019970835	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.44311	18.39793	-1.04518
y	15.32947	-15.87281	-0.54334
z	-5.01097	4.56858	-0.44239
μ [Debye]			3.19836

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41318292	Eh
Final Single Point Energy	-816.43315375
CPCM Dielectric	-0.02100967	Eh
Nuclear Repulsion	1419.96314156	Eh
Dispersion correction	-0.019970835	Eh

Report data

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