Hydroprene_CONF189_water

Title:	Hydroprene_CONF189_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350660
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_CONF189_water
O	4.330211	-3.834328	-0.078418
O	4.956977	-1.829872	0.692572
C	-2.340908	0.848437	-0.059954
C	-3.867733	0.847433	0.039518
C	-4.581594	1.949096	-0.739714
C	-4.179699	3.356992	-0.315592
C	-5.026848	4.472328	-0.930081
C	-1.772376	-0.279058	0.814614
C	-1.861122	0.718094	-1.499562
C	-4.656563	5.818377	-0.318147
C	-4.890948	4.525275	-2.447962
C	-0.287622	-0.237418	0.926791
C	0.526677	-1.245111	0.594990
C	1.983273	-1.222643	0.701464
C	2.618555	0.037539	1.194907
C	2.634242	-2.351545	0.342764
C	4.077319	-2.596794	0.356882
C	5.690783	-4.285524	-0.136221
C	6.194945	-4.764238	1.206205
H	-1.965324	1.795768	0.343808
H	-4.148013	0.926251	1.095630
H	-4.239221	-0.125872	-0.300213
H	-5.659726	1.829236	-0.591146
H	-4.413758	1.814238	-1.811358
H	-4.245822	3.425794	0.776374
H	-3.128243	3.539728	-0.565699
H	-6.077116	4.268168	-0.688984
H	-2.097026	-1.249515	0.426964
H	-2.197467	-0.179831	1.820111
H	-2.229621	-0.206719	-1.951213
H	-2.204514	1.547708	-2.118817
H	-0.771811	0.702434	-1.561604
H	-3.615046	6.072675	-0.530972
H	-4.778229	5.812540	0.766735
H	-5.277849	6.623601	-0.714727
H	-3.851465	4.697625	-2.739830
H	-5.217975	3.601475	-2.926743
H	-5.488618	5.335988	-2.869100
H	0.127430	0.692502	1.305775
H	0.088756	-2.165062	0.217833
H	3.699112	-0.009950	1.228181
H	2.256659	0.272145	2.197494
H	2.333596	0.875764	0.557074
H	2.035650	-3.188583	0.002284
H	6.333589	-3.505388	-0.546557
H	5.674665	-5.107936	-0.849679
H	6.256463	-3.959519	1.937690
H	5.560723	-5.553348	1.610263
H	7.196877	-5.175888	1.081171

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	1.434599
O1	C17	1.336013
O2	C17	1.214354
C3	H20	1.096140
C3	C4	1.530062
C3	C8	1.536015
C3	C9	1.523041
C4	H22	1.095784
C4	H21	1.095510
C4	C5	1.526585
C5	C6	1.524326
C5	H23	1.094901
C5	H24	1.093058
C6	H25	1.096128
C6	H26	1.096132
C6	C7	1.529455
C7	C11	1.524872
C7	C10	1.524278
C7	H27	1.096755
C8	C12	1.489568
C8	H29	1.096163
C8	H28	1.094284
C9	H32	1.091189
C9	H31	1.090713
C9	H30	1.093188
C10	H35	1.091631
C10	H33	1.093032
C10	H34	1.091699
C11	H36	1.093351
C11	H38	1.091706
C11	H37	1.090681
C12	H39	1.086576
C12	C13	1.337393
C13	C14	1.460655
C13	H40	1.086431
C14	C15	1.495034
C14	C16	1.351609
C15	H42	1.091416
C15	H41	1.082112
C15	H43	1.091171
C16	C17	1.463837
C16	H44	1.083915
C18	H46	1.088873
C18	H45	1.090957
C18	C19	1.511772
C19	H47	1.089232
C19	H49	1.090393
C19	H48	1.090044

Solvation input


CPCM Dielectric	-0.02016361Eh
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	-816.41525937	Eh
Nuclear Repulsion	1360.91262664	Eh
Electronic Energy	-2177.32788601	Eh
One Electron Energy	-3807.13371632	Eh
Two Electron Energy	1629.80583031	Eh
Potential Energy	-1628.87033841	Eh
Kinetic Energy	812.45507904	Eh
Virial Ratio	2.00487434
Dispersion correction	-0.019175217	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.18812	26.89503	-1.29310
y	21.86167	-21.98586	-0.12419
z	-5.17812	5.11464	-0.06348
μ [Debye]			3.30585

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41525937	Eh
Final Single Point Energy	-816.43443458
CPCM Dielectric	-0.02016361	Eh
Nuclear Repulsion	1360.91262664	Eh
Dispersion correction	-0.019175217	Eh

Report data

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