Hydroprene_CONF792_water

Title:	Hydroprene_CONF792_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350514
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_CONF792_water
O	4.143941	-2.885541	-0.415251
O	4.242366	-0.992528	0.774246
C	-3.284889	-0.391228	-0.432519
C	-3.306458	1.106913	-0.122457
C	-3.670378	1.983037	-1.315483
C	-3.737672	3.473152	-0.990044
C	-2.465110	4.094652	-0.409353
C	-2.659432	-1.206134	0.715022
C	-4.677746	-0.932641	-0.731726
C	-1.254687	3.875788	-1.309114
C	-2.681427	5.582315	-0.157165
C	-1.242420	-0.831580	0.997333
C	-0.191938	-1.525904	0.546425
C	1.208941	-1.167488	0.752414
C	1.494144	0.065983	1.547574
C	2.128518	-1.988251	0.198114
C	3.586453	-1.865813	0.243366
C	5.574292	-2.979684	-0.470108
C	6.149947	-3.616892	0.773662
H	-2.655938	-0.546218	-1.317699
H	-2.322877	1.411837	0.245177
H	-4.006659	1.291785	0.701285
H	-4.640694	1.682888	-1.719503
H	-2.947906	1.808448	-2.119362
H	-4.003154	4.018991	-1.902778
H	-4.560818	3.644294	-0.287806
H	-2.256876	3.623104	0.557320
H	-2.713248	-2.267190	0.458181
H	-3.263619	-1.063331	1.616991
H	-5.342978	-0.789852	0.123327
H	-5.134312	-0.440797	-1.591030
H	-4.647428	-2.001447	-0.950973
H	-1.429589	4.283343	-2.308390
H	-1.009527	2.818572	-1.423198
H	-0.369493	4.369663	-0.903782
H	-2.874959	6.115137	-1.091721
H	-3.533764	5.756880	0.502404
H	-1.806619	6.040955	0.307521
H	-1.080332	0.071366	1.576423
H	-0.374099	-2.429458	-0.029292
H	1.043856	-0.014498	2.538384
H	1.039018	0.934499	1.067809
H	2.550998	0.263834	1.671694
H	1.764007	-2.849759	-0.349453
H	6.014637	-1.999249	-0.656019
H	5.774012	-3.600915	-1.341695
H	7.225010	-3.743517	0.642740
H	5.994083	-3.006497	1.662384
H	5.719359	-4.602742	0.949718

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	1.434495
O1	C17	1.335820
O2	C17	1.214365
C3	C4	1.530043
C3	H20	1.096880
C3	C9	1.524042
C3	C8	1.540168
C4	H22	1.096818
C4	H21	1.093419
C4	C5	1.524251
C5	H23	1.093085
C5	H24	1.094837
C5	C6	1.526723
C6	C7	1.530646
C6	H25	1.096131
C6	H26	1.095444
C7	C11	1.524314
C7	H27	1.095525
C7	C10	1.524006
C8	H28	1.093025
C8	H29	1.094981
C8	C12	1.492620
C9	H30	1.092720
C9	H31	1.090306
C9	H32	1.091483
C10	H33	1.093272
C10	H35	1.091684
C10	H34	1.091249
C11	H38	1.091592
C11	H37	1.091780
C11	H36	1.093046
C12	C13	1.337504
C12	H39	1.084864
C13	C14	1.460601
C13	H40	1.086758
C14	C15	1.495015
C14	C16	1.351489
C15	H41	1.091302
C15	H43	1.082354
C15	H42	1.091620
C16	C17	1.463767
C16	H44	1.083925
C18	H45	1.090743
C18	H46	1.088797
C18	C19	1.511415
C19	H48	1.089359
C19	H47	1.090383
C19	H49	1.090093

Solvation input


CPCM Dielectric	-0.02026502Eh
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	-816.41350544	Eh
Nuclear Repulsion	1401.45058802	Eh
Electronic Energy	-2217.86409347	Eh
One Electron Energy	-3888.18659667	Eh
Two Electron Energy	1670.32250320	Eh
Potential Energy	-1628.86892953	Eh
Kinetic Energy	812.45542409	Eh
Virial Ratio	2.00487175
Dispersion correction	-0.019603070	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.42844	21.32278	-1.10566
y	17.45170	-17.90809	-0.45639
z	-3.19723	2.97549	-0.22175
μ [Debye]			3.09218

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41350544	Eh
Final Single Point Energy	-816.43310851
CPCM Dielectric	-0.02026502	Eh
Nuclear Repulsion	1401.45058802	Eh
Dispersion correction	-0.019603070	Eh

Report data

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