Hydroprene_CONF605_water

Title:	Hydroprene_CONF605_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350544
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_CONF605_water
O	4.550553	-2.008264	-0.380257
O	3.750823	-2.488079	1.652813
C	-3.262753	-0.029556	-0.616543
C	-2.355559	1.199110	-0.666863
C	-3.072858	2.526865	-0.454031
C	-2.128448	3.713535	-0.615467
C	-2.751131	5.097932	-0.408912
C	-2.495874	-1.295893	-1.041740
C	-3.929611	-0.203130	0.744318
C	-3.836854	5.400808	-1.436191
C	-3.278011	5.289643	1.009628
C	-1.372840	-1.650482	-0.127782
C	-0.084734	-1.652143	-0.488693
C	1.036932	-1.974955	0.389447
C	0.718968	-2.337686	1.804363
C	2.271883	-1.912136	-0.156542
C	3.555738	-2.174230	0.495871
C	5.899253	-2.238522	0.052009
C	6.263822	-3.705311	0.024243
H	-4.054799	0.108000	-1.361421
H	-1.850611	1.223003	-1.639268
H	-1.561890	1.096196	0.081846
H	-3.523493	2.547160	0.541865
H	-3.900189	2.605470	-1.166827
H	-1.295949	3.596966	0.087211
H	-1.683846	3.676293	-1.616025
H	-1.945474	5.825138	-0.559710
H	-2.118235	-1.164046	-2.059054
H	-3.204052	-2.131000	-1.069365
H	-4.498513	-1.133934	0.789130
H	-3.198028	-0.222623	1.555106
H	-4.625474	0.608902	0.956748
H	-3.474037	5.256958	-2.456076
H	-4.178355	6.434173	-1.352033
H	-4.711030	4.760190	-1.303572
H	-2.511819	5.065460	1.754742
H	-3.601826	6.319544	1.171199
H	-4.135880	4.646256	1.214769
H	-1.646162	-1.915292	0.888880
H	0.169181	-1.386769	-1.511321
H	0.178540	-1.521903	2.287666
H	1.594988	-2.561582	2.398854
H	0.058996	-3.206500	1.829192
H	2.343945	-1.633761	-1.201677
H	6.061972	-1.806879	1.040496
H	6.511986	-1.682095	-0.655488
H	7.317518	-3.814048	0.282611
H	5.685985	-4.290389	0.738594
H	6.120585	-4.130075	-0.969385

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	1.335965
O1	C18	1.434874
O2	C17	1.214526
C3	C8	1.540294
C3	H20	1.095948
C3	C4	1.528121
C3	C9	1.525375
C4	H21	1.095954
C4	C5	1.524057
C4	H22	1.095932
C5	H24	1.094867
C5	H23	1.093294
C5	C6	1.525175
C6	C7	1.531977
C6	H26	1.095525
C6	H25	1.095627
C7	H27	1.095743
C7	C11	1.525323
C7	C10	1.525067
C8	H28	1.093125
C8	H29	1.095300
C8	C12	1.490724
C9	H31	1.092232
C9	H32	1.090297
C9	H30	1.091812
C10	H33	1.092014
C10	H34	1.091581
C10	H35	1.091862
C11	H36	1.092018
C11	H37	1.091631
C11	H38	1.091773
C12	H39	1.085556
C12	C13	1.337713
C13	H40	1.086584
C13	C14	1.460641
C14	C15	1.494879
C14	C16	1.351723
C15	H42	1.082109
C15	H43	1.091337
C15	H41	1.091396
C16	H44	1.083971
C16	C17	1.463769
C18	C19	1.511672
C18	H45	1.090825
C18	H46	1.088855
C19	H49	1.090063
C19	H47	1.090345
C19	H48	1.089270

Solvation input


CPCM Dielectric	-0.02012897Eh
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	-816.41360431	Eh
Nuclear Repulsion	1385.26335479	Eh
Electronic Energy	-2201.67695909	Eh
One Electron Energy	-3855.96571294	Eh
Two Electron Energy	1654.28875385	Eh
Potential Energy	-1628.86864379	Eh
Kinetic Energy	812.45503948	Eh
Virial Ratio	2.00487235
Dispersion correction	-0.019372893	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.06843	23.20227	-0.86617
y	19.99536	-19.68608	0.30928
z	-1.32098	0.45591	-0.86507
μ [Debye]			3.20936

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41360431	Eh
Final Single Point Energy	-816.4329772
CPCM Dielectric	-0.02012897	Eh
Nuclear Repulsion	1385.26335479	Eh
Dispersion correction	-0.019372893	Eh

Report data

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