Hydroprene_CONF196_water

Title:	Hydroprene_CONF196_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350658
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_CONF196_water
O	4.183684	-1.830883	1.303938
O	3.740812	-2.627900	-0.738488
C	-3.590420	-0.204884	-0.143652
C	-2.735756	1.059541	-0.231814
C	-3.280062	2.124403	-1.178106
C	-2.282567	3.244545	-1.464630
C	-1.820496	4.053719	-0.250526
C	-2.886069	-1.288388	0.689905
C	-4.970974	0.078060	0.435686
C	-0.763436	5.068560	-0.670089
C	-2.982690	4.752585	0.445328
C	-1.621760	-1.764990	0.061695
C	-0.411015	-1.670954	0.621998
C	0.842249	-2.087862	-0.002298
C	0.763915	-2.693474	-1.367020
C	1.971153	-1.876554	0.710116
C	3.351126	-2.162260	0.313227
C	5.594780	-2.004046	1.112212
C	6.212811	-0.854586	0.349296
H	-3.720034	-0.599438	-1.159368
H	-1.728457	0.787720	-0.565149
H	-2.616848	1.473234	0.776270
H	-4.210250	2.545451	-0.787340
H	-3.544988	1.649848	-2.128756
H	-1.402582	2.811129	-1.952900
H	-2.721677	3.935153	-2.193832
H	-1.355777	3.370179	0.468822
H	-3.567318	-2.140348	0.792264
H	-2.693691	-0.911701	1.699143
H	-4.895011	0.489287	1.445488
H	-5.528782	0.793073	-0.169817
H	-5.569212	-0.833009	0.494393
H	-1.168784	5.784465	-1.389745
H	0.094506	4.582127	-1.138450
H	-0.392814	5.637435	0.184783
H	-3.499979	5.427521	-0.241873
H	-3.719982	4.047133	0.831811
H	-2.634223	5.348978	1.290731
H	-1.727151	-2.194052	-0.931005
H	-0.328761	-1.231650	1.612348
H	1.726246	-2.991570	-1.762334
H	0.313611	-1.986016	-2.065598
H	0.115242	-3.570949	-1.351443
H	1.865766	-1.432929	1.693465
H	5.798961	-2.959390	0.626779
H	6.002779	-2.052559	2.120539
H	6.011210	0.099259	0.837198
H	7.294529	-0.989887	0.320593
H	5.858496	-0.800108	-0.679474

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	1.335841
O1	C18	1.434551
O2	C17	1.214405
C3	C4	1.528723
C3	C9	1.523686
C3	H20	1.097338
C3	C8	1.537826
C4	H22	1.096136
C4	C5	1.525014
C4	H21	1.095285
C5	C6	1.527027
C5	H23	1.093265
C5	H24	1.095045
C6	H25	1.095733
C6	C7	1.530464
C6	H26	1.096126
C7	C11	1.524245
C7	C10	1.524241
C7	H27	1.095743
C8	H28	1.095634
C8	H29	1.094287
C8	C12	1.490059
C9	H30	1.092968
C9	H32	1.091504
C9	H31	1.090425
C10	H35	1.091689
C10	H33	1.093038
C10	H34	1.091807
C11	H38	1.091705
C11	H36	1.093331
C11	H37	1.091160
C12	H39	1.086579
C12	C13	1.337418
C13	H40	1.086530
C13	C14	1.460900
C14	C15	1.495115
C14	C16	1.351521
C15	H42	1.091459
C15	H43	1.091321
C15	H41	1.082227
C16	C17	1.464061
C16	H44	1.083921
C18	H46	1.088825
C18	H45	1.090879
C18	C19	1.511708
C19	H48	1.090525
C19	H47	1.090189
C19	H49	1.089438

Solvation input


CPCM Dielectric	-0.02011939Eh
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	-816.41491955	Eh
Nuclear Repulsion	1403.99870753	Eh
Electronic Energy	-2220.41362707	Eh
One Electron Energy	-3893.37227720	Eh
Two Electron Energy	1672.95865013	Eh
Potential Energy	-1628.86439024	Eh
Kinetic Energy	812.44947070	Eh
Virial Ratio	2.00488086
Dispersion correction	-0.019465695	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.60412	19.62408	-0.98004
y	22.71643	-22.30001	0.41642
z	-2.98890	3.55446	0.56556
μ [Debye]			3.06468

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41491955	Eh
Final Single Point Energy	-816.43438524
CPCM Dielectric	-0.02011939	Eh
Nuclear Repulsion	1403.99870753	Eh
Dispersion correction	-0.019465695	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License