Hydroprene_CONF1_water

Title:	Hydroprene_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350713
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_CONF1_water
O	3.300601	-0.664917	1.217305
O	3.147000	-1.415442	-0.884708
C	-4.171219	-0.144984	0.089445
C	-3.218978	0.937225	0.619047
C	-2.192373	1.447775	-0.394918
C	-0.972746	2.061494	0.281287
C	0.035465	2.732929	-0.652438
C	-3.602331	-1.560654	0.322527
C	-5.541268	-0.049247	0.750083
C	1.192496	3.309822	0.156059
C	0.568738	1.787658	-1.723383
C	-2.267957	-1.769099	-0.303378
C	-1.117592	-1.774600	0.379260
C	0.209812	-1.779200	-0.226444
C	0.303539	-2.074473	-1.689465
C	1.237957	-1.429588	0.578574
C	2.628500	-1.194543	0.191388
C	4.667263	-0.275101	1.020316
C	4.786063	1.062377	0.324765
H	-4.302152	-0.000984	-0.989414
H	-2.700976	0.545437	1.502311
H	-3.800957	1.790333	0.980662
H	-2.668833	2.185493	-1.049771
H	-1.874680	0.632728	-1.047853
H	-1.307528	2.800024	1.018545
H	-0.459540	1.278783	0.854486
H	-0.475205	3.561639	-1.157668
H	-4.311729	-2.289902	-0.080397
H	-3.538989	-1.732308	1.401307
H	-5.461319	-0.154672	1.834637
H	-6.011012	0.914361	0.546913
H	-6.216230	-0.828782	0.391980
H	1.904195	3.837510	-0.481746
H	1.740220	2.514976	0.670212
H	0.843885	4.013716	0.914458
H	1.281472	2.298884	-2.373555
H	1.090683	0.939061	-1.273321
H	-0.222028	1.391130	-2.361491
H	-2.255788	-1.847912	-1.386482
H	-1.152495	-1.664060	1.459599
H	-0.090377	-1.234529	-2.266820
H	-0.306075	-2.942230	-1.941262
H	1.316074	-2.262609	-2.023359
H	1.012740	-1.221870	1.618264
H	5.212364	-1.052672	0.483432
H	5.081137	-0.216530	2.025604
H	4.244080	1.839977	0.863590
H	5.836719	1.352352	0.293395
H	4.420602	1.033183	-0.700943

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	1.434756
O1	C17	1.335938
O2	C17	1.214752
C3	H20	1.096274
C3	C8	1.543400
C3	C9	1.524022
C3	C4	1.535714
C4	H21	1.096348
C4	H22	1.094193
C4	C5	1.530589
C5	H24	1.091584
C5	H23	1.095479
C5	C6	1.523612
C6	H25	1.095927
C6	H26	1.097531
C6	C7	1.529430
C7	C10	1.524859
C7	C11	1.524743
C7	H27	1.096723
C8	C12	1.488543
C8	H28	1.094256
C8	H29	1.094186
C9	H30	1.092595
C9	H32	1.091552
C9	H31	1.091090
C10	H35	1.091863
C10	H34	1.093680
C10	H33	1.091680
C11	H38	1.090746
C11	H37	1.093206
C11	H36	1.091817
C12	C13	1.337671
C12	H39	1.086036
C13	H40	1.086540
C13	C14	1.459075
C14	C15	1.495460
C14	C16	1.351801
C15	H43	1.082639
C15	H41	1.092710
C15	H42	1.089969
C16	H44	1.083893
C16	C17	1.462453
C18	H45	1.090869
C18	H46	1.088727
C18	C19	1.512201
C19	H47	1.090293
C19	H48	1.090389
C19	H49	1.089262

Solvation input


CPCM Dielectric	-0.02027668Eh
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	-816.41125927	Eh
Nuclear Repulsion	1529.23444003	Eh
Electronic Energy	-2345.64569929	Eh
One Electron Energy	-4143.98684294	Eh
Two Electron Energy	1798.34114364	Eh
Potential Energy	-1628.86497900	Eh
Kinetic Energy	812.45371974	Eh
Virial Ratio	2.00487110
Dispersion correction	-0.025395417	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.29806	11.11834	-1.17972
y	14.72658	-14.22317	0.50341
z	-2.09719	2.56697	0.46978
μ [Debye]			3.47200

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41125927	Eh
Final Single Point Energy	-816.43665468
CPCM Dielectric	-0.02027668	Eh
Nuclear Repulsion	1529.23444003	Eh
Dispersion correction	-0.025395417	Eh

Report data

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