Hydroprene_CONF122_water

Title:	Hydroprene_CONF122_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350690
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_CONF122_water
O	3.991418	-1.917348	1.324662
O	3.766133	-1.320195	-0.819625
C	-3.763403	0.007610	0.184532
C	-3.096484	1.096997	1.028925
C	-3.387209	2.528211	0.581593
C	-2.917689	2.865478	-0.834828
C	-1.452401	2.550228	-1.141520
C	-3.044550	-1.341595	0.353254
C	-5.241941	-0.129017	0.525157
C	-1.133778	2.881728	-2.594555
C	-0.498686	3.281435	-0.204803
C	-1.693978	-1.322945	-0.274887
C	-0.539027	-1.468055	0.383418
C	0.788049	-1.388122	-0.221920
C	0.860925	-1.062019	-1.679453
C	1.841110	-1.610286	0.595705
C	3.264319	-1.586794	0.253839
C	5.421454	-1.946432	1.209612
C	6.035598	-0.572629	1.351724
H	-3.685378	0.279861	-0.874248
H	-2.013425	0.945814	1.038927
H	-3.417239	0.975026	2.069375
H	-2.918439	3.212537	1.294257
H	-4.460472	2.730840	0.647585
H	-3.545351	2.341243	-1.562454
H	-3.091114	3.932750	-1.013836
H	-1.295169	1.473149	-1.010012
H	-3.646514	-2.118644	-0.130171
H	-2.976923	-1.602158	1.413756
H	-5.376080	-0.468944	1.554942
H	-5.767768	0.821699	0.422580
H	-5.737532	-0.848406	-0.129154
H	-1.783233	2.334756	-3.280861
H	-0.101981	2.626855	-2.844804
H	-1.266665	3.947903	-2.795362
H	-0.645397	2.998293	0.838717
H	0.541720	3.064206	-0.454370
H	-0.634026	4.364038	-0.274876
H	-1.685544	-1.141747	-1.346027
H	-0.567848	-1.650759	1.453991
H	0.372819	-0.104334	-1.873819
H	0.319994	-1.810535	-2.261076
H	1.873178	-1.007993	-2.058243
H	1.628450	-1.840659	1.633294
H	5.717790	-2.419444	0.272470
H	5.747223	-2.592952	2.022913
H	5.751264	0.095473	0.539761
H	5.755572	-0.108879	2.297634
H	7.121724	-0.667503	1.338017

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	1.434951
O1	C17	1.335890
O2	C17	1.214585
C3	C8	1.538041
C3	H20	1.096003
C3	C9	1.523406
C3	C4	1.531191
C4	H22	1.095581
C4	C5	1.527416
C4	H21	1.093606
C5	H24	1.094215
C5	H23	1.093589
C5	C6	1.529852
C6	H26	1.095988
C6	H25	1.094633
C6	C7	1.529873
C7	C10	1.524048
C7	H27	1.096410
C7	C11	1.523704
C8	H29	1.094135
C8	H28	1.095384
C8	C12	1.489615
C9	H31	1.091273
C9	H30	1.092703
C9	H32	1.091446
C10	H34	1.091874
C10	H33	1.091781
C10	H35	1.093029
C11	H36	1.091159
C11	H38	1.093278
C11	H37	1.091749
C12	H39	1.086391
C12	C13	1.337286
C13	C14	1.460806
C13	H40	1.086434
C14	C15	1.495345
C14	C16	1.351593
C15	H41	1.092331
C15	H43	1.082154
C15	H42	1.091406
C16	H44	1.083922
C16	C17	1.463881
C18	H46	1.088840
C18	H45	1.090775
C18	C19	1.511524
C19	H48	1.090057
C19	H49	1.090348
C19	H47	1.089261

Solvation input


CPCM Dielectric	-0.02023285Eh
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	-816.41347176	Eh
Nuclear Repulsion	1464.43042861	Eh
Electronic Energy	-2280.84390037	Eh
One Electron Energy	-4014.13707167	Eh
Two Electron Energy	1733.29317131	Eh
Potential Energy	-1628.86468341	Eh
Kinetic Energy	812.45121165	Eh
Virial Ratio	2.00487692
Dispersion correction	-0.022428107	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.59452	17.52529	-1.06923
y	16.66393	-16.72942	-0.06548
z	-2.78584	3.39324	0.60741
μ [Debye]			3.13011

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41347176	Eh
Final Single Point Energy	-816.43589986
CPCM Dielectric	-0.02023285	Eh
Nuclear Repulsion	1464.43042861	Eh
Dispersion correction	-0.022428107	Eh

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