Hydroprene_CONF94_water

Title:	Hydroprene_CONF94_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350498
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_CONF94_water
O	3.993965	-1.269264	1.409723
O	3.762697	-0.950660	-0.792144
C	-3.795932	-0.086952	0.139515
C	-3.182281	1.010841	1.014234
C	-3.462700	2.437262	0.545496
C	-2.886453	2.785581	-0.828352
C	-1.390945	2.516845	-1.009002
C	-3.040354	-1.417119	0.307440
C	-5.277087	-0.270937	0.444907
C	-0.958885	2.854111	-2.431119
C	-0.542825	3.279522	0.001303
C	-1.687111	-1.349581	-0.310949
C	-0.533647	-1.380730	0.365296
C	0.792584	-1.229190	-0.227503
C	0.867860	-1.027951	-1.707053
C	1.842206	-1.267822	0.623024
C	3.263875	-1.143555	0.298249
C	5.424600	-1.235280	1.305134
C	5.993987	-2.570252	0.881845
H	-3.703513	0.202159	-0.913590
H	-2.100125	0.870167	1.083164
H	-3.556846	0.889298	2.036463
H	-3.066295	3.130080	1.292938
H	-4.541882	2.617617	0.524584
H	-3.433011	2.239611	-1.603795
H	-3.078306	3.846383	-1.026105
H	-1.212294	1.445895	-0.859318
H	-3.615078	-2.209807	-0.182898
H	-2.972467	-1.677294	1.367910
H	-5.739934	-0.988120	-0.235254
H	-5.423499	-0.636709	1.464097
H	-5.824750	0.668461	0.351877
H	-1.527415	2.283385	-3.168104
H	0.098549	2.632524	-2.588748
H	-1.108361	3.914614	-2.649337
H	-0.769627	2.995984	1.030230
H	0.520902	3.092204	-0.157532
H	-0.703730	4.357307	-0.086277
H	-1.677061	-1.220285	-1.389485
H	-0.564894	-1.507452	1.443898
H	0.377368	-1.852615	-2.226480
H	1.881083	-0.947354	-2.078630
H	0.329870	-0.119070	-1.986934
H	1.629183	-1.418551	1.675049
H	5.766044	-0.977121	2.306229
H	5.739324	-0.436463	0.632220
H	5.696401	-3.363600	1.567585
H	5.689300	-2.850436	-0.125812
H	7.082732	-2.512014	0.894306

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	1.335743
O1	C18	1.434855
O2	C17	1.214491
C3	C8	1.538974
C3	H20	1.095973
C3	C9	1.523461
C3	C4	1.531943
C4	H22	1.095456
C4	C5	1.527425
C4	H21	1.093436
C5	H24	1.094349
C5	H23	1.093528
C5	C6	1.529982
C6	H26	1.095999
C6	H25	1.094587
C6	C7	1.530163
C7	C10	1.524087
C7	H27	1.096018
C7	C11	1.523713
C8	H29	1.094028
C8	H28	1.095031
C8	C12	1.489373
C9	H32	1.091356
C9	H31	1.092691
C9	H30	1.091420
C10	H34	1.091840
C10	H33	1.091834
C10	H35	1.092991
C11	H37	1.091710
C11	H38	1.093243
C11	H36	1.091111
C12	H39	1.086305
C12	C13	1.337444
C13	C14	1.460570
C13	H40	1.086470
C14	C16	1.351516
C14	C15	1.495069
C15	H42	1.082214
C15	H43	1.092626
C15	H41	1.091081
C16	C17	1.463579
C16	H44	1.083907
C18	C19	1.511795
C18	H46	1.090859
C18	H45	1.088771
C19	H49	1.090373
C19	H48	1.089362
C19	H47	1.090045

Solvation input


CPCM Dielectric	-0.02009538Eh
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	-816.41326455	Eh
Nuclear Repulsion	1471.04081790	Eh
Electronic Energy	-2287.45408244	Eh
One Electron Energy	-4027.39216740	Eh
Two Electron Energy	1739.93808496	Eh
Potential Energy	-1628.86809222	Eh
Kinetic Energy	812.45482768	Eh
Virial Ratio	2.00487219
Dispersion correction	-0.022725883	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.59171	17.52667	-1.06504
y	11.67245	-11.87419	-0.20174
z	-3.28961	3.87678	0.58716
μ [Debye]			3.13350

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41326455	Eh
Final Single Point Energy	-816.43599043
CPCM Dielectric	-0.02009538	Eh
Nuclear Repulsion	1471.0408179	Eh
Dispersion correction	-0.022725883	Eh

Report data

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