Hydroprene_CONF761_water

Title:	Hydroprene_CONF761_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350521
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_CONF761_water
O	3.700419	-0.573112	-0.670815
O	3.537659	-2.037606	1.012405
C	-3.463807	-0.344371	-0.760580
C	-3.097585	0.958518	-0.040043
C	-2.738310	2.098807	-0.983528
C	-2.383541	3.403506	-0.275169
C	-1.225642	3.329005	0.723544
C	-3.320403	-1.549392	0.166907
C	-4.880555	-0.288885	-1.321303
C	0.046937	2.776746	0.091603
C	-0.970423	4.705711	1.325940
C	-1.937645	-1.918855	0.595738
C	-0.797206	-1.424505	0.101091
C	0.543799	-1.796481	0.543180
C	0.658846	-2.812270	1.633914
C	1.572380	-1.173439	-0.074734
C	3.004381	-1.337074	0.175719
C	5.133561	-0.607194	-0.618142
C	5.705559	-1.792264	-1.362281
H	-2.777725	-0.475847	-1.605846
H	-2.255939	0.777740	0.632681
H	-3.933841	1.257715	0.603098
H	-3.571561	2.293828	-1.665089
H	-1.904765	1.782952	-1.619487
H	-2.139667	4.158511	-1.031335
H	-3.270903	3.777213	0.247402
H	-1.513736	2.659786	1.541597
H	-3.763357	-2.436166	-0.303706
H	-3.924362	-1.388148	1.067977
H	-5.024322	0.574979	-1.971819
H	-5.113518	-1.180165	-1.906653
H	-5.616185	-0.220848	-0.516086
H	0.351517	3.377184	-0.769796
H	-0.071656	1.746951	-0.251279
H	0.873649	2.782960	0.804578
H	-0.658528	5.419106	0.558852
H	-1.867472	5.106383	1.802301
H	-0.183955	4.671809	2.082254
H	-1.895131	-2.670551	1.377875
H	-0.834475	-0.674669	-0.682950
H	1.682365	-3.053282	1.891053
H	0.153646	-3.734735	1.343041
H	0.157361	-2.453156	2.534448
H	1.328847	-0.460624	-0.854403
H	5.477431	-0.583683	0.416787
H	5.445663	0.322771	-1.090541
H	5.370675	-1.808780	-2.399525
H	6.793335	-1.716385	-1.366731
H	5.442229	-2.741297	-0.897057

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	1.434515
O1	C17	1.335937
O2	C17	1.214567
C3	C4	1.533236
C3	C9	1.524685
C3	H20	1.096572
C3	C8	1.527374
C4	C5	1.522991
C4	H22	1.096573
C4	H21	1.092523
C5	C6	1.526392
C5	H23	1.094014
C5	H24	1.094991
C6	H26	1.095513
C6	H25	1.096036
C6	C7	1.530917
C7	H27	1.095474
C7	C11	1.524250
C7	C10	1.524400
C8	H28	1.097293
C8	H29	1.096674
C8	C12	1.494128
C9	H32	1.092774
C9	H31	1.091461
C9	H30	1.090918
C10	H34	1.091838
C10	H35	1.091707
C10	H33	1.093299
C11	H37	1.091858
C11	H36	1.092994
C11	H38	1.091647
C12	H39	1.085630
C12	C13	1.337781
C13	H40	1.085524
C13	C14	1.460172
C14	C16	1.352027
C14	C15	1.494913
C15	H41	1.082496
C15	H43	1.091518
C15	H42	1.091227
C16	H44	1.084111
C16	C17	1.462918
C18	H46	1.088762
C18	H45	1.090815
C18	C19	1.511726
C19	H49	1.089238
C19	H48	1.090428
C19	H47	1.090090

Solvation input


CPCM Dielectric	-0.02059308Eh
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	-816.41270704	Eh
Nuclear Repulsion	1457.35075776	Eh
Electronic Energy	-2273.76346480	Eh
One Electron Energy	-4000.11660424	Eh
Two Electron Energy	1726.35313944	Eh
Potential Energy	-1628.86632750	Eh
Kinetic Energy	812.45362046	Eh
Virial Ratio	2.00487300
Dispersion correction	-0.021292927	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.12772	14.98971	-1.13801
y	14.11554	-13.84640	0.26914
z	-2.16037	1.63057	-0.52980
μ [Debye]			3.26320

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41270704	Eh
Final Single Point Energy	-816.43399996
CPCM Dielectric	-0.02059308	Eh
Nuclear Repulsion	1457.35075776	Eh
Dispersion correction	-0.021292927	Eh

Report data

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