Hydroprene_CONF183_water

Title:	Hydroprene_CONF183_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350663
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_CONF183_water
O	4.392500	-1.549067	1.193162
O	3.912938	-2.353169	-0.837995
C	-3.540575	-0.215230	-0.066545
C	-2.794257	1.105361	-0.256861
C	-3.454432	2.067463	-1.239111
C	-2.585460	3.274930	-1.582850
C	-2.215194	4.185187	-0.409678
C	-2.710093	-1.201743	0.770285
C	-4.904780	-0.011020	0.581183
C	-1.291154	5.301376	-0.884273
C	-3.448364	4.767100	0.270814
C	-1.445251	-1.613068	0.097783
C	-0.221988	-1.467571	0.619101
C	1.025572	-1.851530	-0.037713
C	0.927496	-2.451571	-1.403683
C	2.166743	-1.624773	0.650214
C	3.541233	-1.895805	0.223797
C	5.797397	-1.756303	0.990031
C	6.212746	-3.179955	1.283336
H	-3.695008	-0.666177	-1.054950
H	-1.779152	0.896728	-0.612169
H	-2.676914	1.582412	0.722899
H	-4.421809	2.402546	-0.855520
H	-3.673926	1.527348	-2.165970
H	-1.663127	2.918920	-2.055134
H	-3.097304	3.879181	-2.340594
H	-1.666671	3.593044	0.331305
H	-3.315778	-2.098528	0.943434
H	-2.497951	-0.769438	1.752874
H	-4.804173	0.449698	1.567135
H	-5.550155	0.631721	-0.018188
H	-5.425752	-0.961066	0.713151
H	-0.982741	5.944131	-0.057592
H	-1.787029	5.933668	-1.625175
H	-0.385858	4.902725	-1.346320
H	-4.056092	5.333299	-0.439906
H	-4.084412	3.994319	0.705228
H	-3.169190	5.446153	1.078686
H	-1.564127	-2.054304	-0.888064
H	-0.125487	-1.020808	1.604820
H	0.434581	-1.755148	-2.084097
H	0.308518	-3.349949	-1.375236
H	1.887070	-2.715880	-1.828329
H	2.076822	-1.188935	1.638557
H	6.277963	-1.070550	1.685952
H	6.084537	-1.458142	-0.019166
H	5.939714	-3.472354	2.297385
H	5.772928	-3.892399	0.586380
H	7.296861	-3.258222	1.196862

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	1.335871
O1	C18	1.434554
O2	C17	1.214392
C3	C9	1.523912
C3	C4	1.528781
C3	H20	1.097336
C3	C8	1.537268
C4	H22	1.096028
C4	H21	1.095541
C4	C5	1.525217
C5	H23	1.093271
C5	C6	1.526842
C5	H24	1.094975
C6	H25	1.095670
C6	H26	1.096029
C6	C7	1.530359
C7	H27	1.095704
C7	C11	1.523942
C7	C10	1.524785
C8	H28	1.095928
C8	H29	1.094245
C8	C12	1.490393
C9	H30	1.092925
C9	H32	1.091519
C9	H31	1.090353
C10	H33	1.091629
C10	H35	1.091774
C10	H34	1.092987
C11	H36	1.093178
C11	H38	1.091654
C11	H37	1.091083
C12	C13	1.337652
C12	H39	1.086607
C13	H40	1.086532
C13	C14	1.461244
C14	C15	1.495173
C14	C16	1.351641
C15	H41	1.091299
C15	H42	1.091341
C15	H43	1.082112
C16	H44	1.083911
C16	C17	1.464415
C18	C19	1.511730
C18	H45	1.088810
C18	H46	1.090792
C19	H47	1.090110
C19	H49	1.090371
C19	H48	1.089387

Solvation input


CPCM Dielectric	-0.02012216Eh
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	-816.41507324	Eh
Nuclear Repulsion	1395.63449581	Eh
Electronic Energy	-2212.04956906	Eh
One Electron Energy	-3876.64492789	Eh
Two Electron Energy	1664.59535883	Eh
Potential Energy	-1628.86158035	Eh
Kinetic Energy	812.44650711	Eh
Virial Ratio	2.00488471
Dispersion correction	-0.019388278	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.81709	21.83490	-0.98219
y	18.56964	-18.32947	0.24017
z	-1.70971	2.36478	0.65508
μ [Debye]			3.06232

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41507324	Eh
Final Single Point Energy	-816.43446152
CPCM Dielectric	-0.02012216	Eh
Nuclear Repulsion	1395.63449581	Eh
Dispersion correction	-0.019388278	Eh

Report data

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