Hydroprene_CONF204_water

Title:	Hydroprene_CONF204_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350654
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_CONF204_water
O	5.195266	-2.286716	0.929171
O	3.812762	-4.039534	0.787171
C	-2.278230	0.741110	-0.181234
C	-3.091312	1.925919	-0.704878
C	-4.444819	2.106114	-0.026226
C	-5.340564	3.138542	-0.706010
C	-4.784808	4.562405	-0.779319
C	-1.022525	0.548627	-1.044622
C	-1.903217	0.906164	1.286426
C	-5.776613	5.471681	-1.496045
C	-4.452685	5.120173	0.599668
C	-0.280940	-0.704238	-0.728970
C	0.997759	-0.750485	-0.339955
C	1.745484	-1.968396	-0.037060
C	1.021648	-3.270667	-0.165847
C	3.036866	-1.807810	0.328237
C	4.006042	-2.844650	0.687810
C	6.295647	-3.130471	1.298757
C	6.949388	-3.781803	0.101164
H	-2.894559	-0.161095	-0.282321
H	-3.253897	1.790736	-1.780236
H	-2.492654	2.837931	-0.601213
H	-4.309540	2.370896	1.025893
H	-4.969352	1.144915	-0.024861
H	-5.563000	2.796736	-1.722884
H	-6.303001	3.169954	-0.182123
H	-3.861682	4.546746	-1.369513
H	-0.364241	1.416875	-0.940043
H	-1.331102	0.509032	-2.095757
H	-2.782627	0.992754	1.925360
H	-1.323218	0.057581	1.653569
H	-1.298012	1.805203	1.432203
H	-6.716134	5.540883	-0.941430
H	-6.011519	5.099603	-2.495392
H	-5.385329	6.484905	-1.605786
H	-3.676649	4.542334	1.104630
H	-4.095280	6.149686	0.531810
H	-5.335130	5.121782	1.245438
H	-0.850122	-1.623917	-0.835591
H	1.544196	0.183102	-0.237996
H	0.615431	-3.375868	-1.173370
H	0.170200	-3.296326	0.517082
H	1.644248	-4.132637	0.038315
H	3.424095	-0.795749	0.363288
H	5.975952	-3.874465	2.030258
H	6.996491	-2.460939	1.795180
H	6.291611	-4.493806	-0.396793
H	7.272610	-3.037936	-0.627912
H	7.834569	-4.325196	0.434354

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	1.335589
O1	C18	1.435045
O2	C17	1.214487
C3	C9	1.523779
C3	H20	1.097294
C3	C4	1.529404
C3	C8	1.535996
C4	H21	1.095949
C4	H22	1.095858
C4	C5	1.524802
C5	C6	1.526556
C5	H23	1.093327
C5	H24	1.095007
C6	C7	1.530237
C6	H26	1.096234
C6	H25	1.095601
C7	C11	1.524144
C7	C10	1.524518
C7	H27	1.095781
C8	H28	1.094591
C8	C12	1.489716
C8	H29	1.096208
C9	H31	1.091460
C9	H30	1.090457
C9	H32	1.093524
C10	H35	1.091682
C10	H33	1.093200
C10	H34	1.091933
C11	H37	1.091897
C11	H36	1.091383
C11	H38	1.093495
C12	C13	1.337364
C12	H39	1.086805
C13	H40	1.086542
C13	C14	1.460871
C14	C16	1.351628
C14	C15	1.495471
C15	H41	1.091413
C15	H43	1.082730
C15	H42	1.091794
C16	H44	1.084178
C16	C17	1.464115
C18	H46	1.088986
C18	H45	1.091250
C18	C19	1.511899
C19	H49	1.090796
C19	H47	1.089761
C19	H48	1.090579

Solvation input


CPCM Dielectric	-0.02027160Eh
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	-816.41508867	Eh
Nuclear Repulsion	1355.02656691	Eh
Electronic Energy	-2171.44165558	Eh
One Electron Energy	-3795.35458687	Eh
Two Electron Energy	1623.91293129	Eh
Potential Energy	-1628.85583915	Eh
Kinetic Energy	812.44075048	Eh
Virial Ratio	2.00489185
Dispersion correction	-0.019130205	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.08445	28.57768	-0.50677
y	23.43172	-22.39398	1.03774
z	-3.12911	2.75712	-0.37199
μ [Debye]			3.08397

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41508867	Eh
Final Single Point Energy	-816.43421887
CPCM Dielectric	-0.0202716	Eh
Nuclear Repulsion	1355.02656691	Eh
Dispersion correction	-0.019130205	Eh

Report data

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