Hydroprene_CONF1091_water

Title:	Hydroprene_CONF1091_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350702
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_CONF1091_water
O	3.857639	-1.208241	-0.653171
O	3.248134	-1.282307	1.492016
C	-4.207428	-0.357377	-0.590706
C	-3.605810	0.965719	-1.082039
C	-2.615879	1.652653	-0.143049
C	-1.876487	2.795789	-0.832450
C	-0.697244	3.379554	-0.047387
C	-3.260346	-1.558785	-0.787254
C	-4.743832	-0.269523	0.833297
C	-1.120068	3.935305	1.307524
C	0.437206	2.370589	0.112421
C	-2.031522	-1.550723	0.054868
C	-0.782588	-1.544908	-0.426028
C	0.425039	-1.486173	0.392548
C	0.248388	-1.498474	1.876990
C	1.604057	-1.395380	-0.263293
C	2.943901	-1.292983	0.315609
C	5.236958	-1.101588	-0.270599
C	6.061616	-1.028587	-1.530693
H	-5.061901	-0.567575	-1.242228
H	-4.424259	1.661910	-1.293623
H	-3.117269	0.781541	-2.045496
H	-1.893670	0.925313	0.230412
H	-3.145835	2.031331	0.735110
H	-1.500376	2.442550	-1.799060
H	-2.586913	3.597393	-1.061683
H	-0.309729	4.214949	-0.641296
H	-2.984850	-1.626383	-1.842796
H	-3.828518	-2.465915	-0.551038
H	-5.472539	0.538121	0.924468
H	-5.244416	-1.196192	1.120179
H	-3.958989	-0.081771	1.567011
H	-1.448289	3.142627	1.983312
H	-1.941659	4.648407	1.211237
H	-0.291547	4.452874	1.794711
H	0.151245	1.534301	0.753942
H	0.743528	1.957914	-0.851045
H	1.314954	2.836092	0.564608
H	-2.189549	-1.545292	1.128730
H	-0.635437	-1.545170	-1.502498
H	-0.322484	-2.376841	2.181931
H	-0.330055	-0.626529	2.189841
H	1.182982	-1.495608	2.422017
H	1.575035	-1.389016	-1.346726
H	5.522665	-1.968945	0.328539
H	5.383368	-0.207606	0.339473
H	5.809126	-0.153036	-2.128867
H	7.114834	-0.953701	-1.260661
H	5.938502	-1.919706	-2.146102

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	1.435360
O1	C17	1.334404
O2	C17	1.215156
C3	C8	1.542393
C3	H20	1.094892
C3	C9	1.524215
C3	C4	1.534254
C4	H22	1.095830
C4	C5	1.527594
C4	H21	1.095129
C5	H23	1.090909
C5	H24	1.093350
C5	C6	1.526019
C6	C7	1.532227
C6	H26	1.095364
C6	H25	1.095706
C7	C11	1.526606
C7	H27	1.095801
C7	C10	1.524278
C8	C12	1.489712
C8	H28	1.092994
C8	H29	1.096131
C9	H32	1.090672
C9	H30	1.091611
C9	H31	1.091605
C10	H33	1.092134
C10	H34	1.092153
C10	H35	1.091639
C11	H36	1.092108
C11	H38	1.091608
C11	H37	1.091971
C12	H39	1.085441
C12	C13	1.338331
C13	H40	1.086481
C13	C14	1.460096
C14	C15	1.494967
C14	C16	1.352203
C15	H41	1.091060
C15	H43	1.081910
C15	H42	1.092136
C16	C17	1.463145
C16	H44	1.083840
C18	C19	1.507722
C18	H46	1.092166
C18	H45	1.092201
C19	H47	1.090024
C19	H48	1.089859
C19	H49	1.089944

Solvation input


CPCM Dielectric	-0.02107733Eh
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	-816.41080070	Eh
Nuclear Repulsion	1480.38621099	Eh
Electronic Energy	-2296.79701170	Eh
One Electron Energy	-4046.28944323	Eh
Two Electron Energy	1749.49243153	Eh
Potential Energy	-1628.86742068	Eh
Kinetic Energy	812.45661998	Eh
Virial Ratio	2.00486694
Dispersion correction	-0.022808158	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.04151	14.00617	-1.03533
y	13.79675	-13.71811	0.07864
z	-0.23233	-0.63971	-0.87204
μ [Debye]			3.44651

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.4108007	Eh
Final Single Point Energy	-816.43360886
CPCM Dielectric	-0.02107733	Eh
Nuclear Repulsion	1480.38621099	Eh
Dispersion correction	-0.022808158	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License