Hydroprene_CONF33_water

Title:	Hydroprene_CONF33_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350604
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_CONF33_water
O	3.467481	-0.487283	1.161961
O	3.223984	-1.036914	-0.994325
C	-4.209814	-0.315833	0.162659
C	-3.383522	0.898674	0.609916
C	-2.455367	1.473349	-0.461233
C	-1.339207	2.317025	0.140573
C	-0.434819	3.026666	-0.867532
C	-3.471525	-1.637396	0.457391
C	-5.572340	-0.343297	0.844740
C	0.581389	3.899956	-0.139429
C	0.281226	2.051185	-1.795989
C	-2.145766	-1.731006	-0.213131
C	-0.974637	-1.601909	0.419763
C	0.327021	-1.534785	-0.236611
C	0.381949	-1.830786	-1.701122
C	1.369631	-1.153698	0.534592
C	2.750128	-0.909389	0.116991
C	4.859420	-0.195981	0.976333
C	5.713832	-1.440680	1.057666
H	-4.373260	-0.249916	-0.919471
H	-2.795411	0.619346	1.492171
H	-4.054488	1.693898	0.948471
H	-3.043069	2.076423	-1.161405
H	-2.025430	0.663941	-1.054301
H	-1.780949	3.069200	0.804083
H	-0.720972	1.676319	0.782435
H	-1.064515	3.680514	-1.483046
H	-4.102292	-2.468284	0.126252
H	-3.351683	-1.733946	1.540706
H	-6.157070	-1.213146	0.539773
H	-5.466403	-0.381245	1.931506
H	-6.152619	0.548125	0.601804
H	1.239527	3.292048	0.486763
H	0.093116	4.629964	0.509163
H	1.212250	4.450468	-0.839761
H	0.918382	2.583045	-2.505264
H	0.921709	1.368632	-1.229983
H	-0.413954	1.446045	-2.379049
H	-2.167365	-1.853526	-1.292083
H	-0.976346	-1.457021	1.496524
H	1.391195	-1.921462	-2.082271
H	-0.120480	-1.039851	-2.262932
H	-0.150366	-2.756967	-1.919983
H	1.174486	-0.967987	1.584455
H	5.106844	0.488342	1.786014
H	5.016561	0.333503	0.035784
H	6.763908	-1.156337	0.985850
H	5.573345	-1.955339	2.008334
H	5.502865	-2.140315	0.249705

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	1.335938
O1	C18	1.434158
O2	C17	1.214836
C3	C8	1.542228
C3	H20	1.096387
C3	C9	1.523964
C3	C4	1.535521
C4	H21	1.096482
C4	H22	1.094165
C4	C5	1.529406
C5	C6	1.523080
C5	H24	1.091658
C5	H23	1.095141
C6	H25	1.095969
C6	H26	1.097591
C6	C7	1.528981
C7	H27	1.096764
C7	C10	1.524942
C7	C11	1.525227
C8	H29	1.094192
C8	H28	1.094484
C8	C12	1.488623
C9	H32	1.091043
C9	H31	1.092576
C9	H30	1.091582
C10	H35	1.091565
C10	H34	1.091785
C10	H33	1.093076
C11	H38	1.090609
C11	H36	1.091748
C11	H37	1.093828
C12	H39	1.086101
C12	C13	1.337447
C13	H40	1.086467
C13	C14	1.459331
C14	C15	1.495134
C14	C16	1.351672
C15	H41	1.082624
C15	H43	1.090445
C15	H42	1.092540
C16	C17	1.462822
C16	H44	1.083874
C18	H46	1.090724
C18	H45	1.088623
C18	C19	1.511923
C19	H49	1.089402
C19	H48	1.090128
C19	H47	1.090261

Solvation input


CPCM Dielectric	-0.02041106Eh
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	-816.41224975	Eh
Nuclear Repulsion	1499.02602022	Eh
Electronic Energy	-2315.43826997	Eh
One Electron Energy	-4083.63431585	Eh
Two Electron Energy	1768.19604588	Eh
Potential Energy	-1628.86910400	Eh
Kinetic Energy	812.45685426	Eh
Virial Ratio	2.00486844
Dispersion correction	-0.023531881	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.05777	11.93271	-1.12506
y	10.73873	-10.60131	0.13742
z	-1.17554	1.75090	0.57537
μ [Debye]			3.23088

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41224975	Eh
Final Single Point Energy	-816.43578163
CPCM Dielectric	-0.02041106	Eh
Nuclear Repulsion	1499.02602022	Eh
Dispersion correction	-0.023531881	Eh

Report data

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