Hydroprene_CONF547_water

Title:	Hydroprene_CONF547_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350551
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_CONF547_water
O	3.889925	-0.887302	0.481559
O	3.302817	-2.476069	-0.971406
C	-4.083662	-0.361438	-0.150708
C	-3.288323	0.635228	-0.998396
C	-2.563679	1.730799	-0.222755
C	-1.644668	2.546439	-1.126255
C	-0.742941	3.558804	-0.413519
C	-3.202935	-1.091493	0.879510
C	-5.271546	0.287909	0.546968
C	-1.541726	4.623311	0.330271
C	0.258771	2.881189	0.517831
C	-1.989106	-1.697501	0.264971
C	-0.737313	-1.337007	0.569148
C	0.470091	-1.863882	-0.059117
C	0.297467	-2.927830	-1.094742
C	1.643918	-1.326664	0.341668
C	2.987739	-1.650494	-0.137912
C	5.272414	-1.064653	0.140431
C	6.080416	-0.102605	0.973904
H	-4.474790	-1.119938	-0.838207
H	-3.966023	1.094977	-1.725391
H	-2.552192	0.082856	-1.592100
H	-1.974564	1.282471	0.580768
H	-3.290414	2.386738	0.264671
H	-1.007003	1.855425	-1.688978
H	-2.250217	3.072364	-1.872414
H	-0.167616	4.066293	-1.195833
H	-3.805788	-1.880857	1.340591
H	-2.914990	-0.408703	1.683023
H	-4.951794	1.031898	1.279134
H	-5.925104	0.788759	-0.169621
H	-5.871925	-0.453692	1.077216
H	-2.266787	5.110376	-0.325116
H	-0.886473	5.399800	0.729588
H	-2.091079	4.199789	1.173471
H	-0.230909	2.421337	1.378663
H	0.819702	2.097758	0.002636
H	0.981252	3.601145	0.906897
H	-2.168406	-2.450829	-0.497068
H	-0.585989	-0.571875	1.326117
H	1.233267	-3.305317	-1.485786
H	-0.289933	-2.542316	-1.930216
H	-0.262932	-3.767711	-0.681386
H	1.608251	-0.555886	1.103316
H	5.418061	-0.871471	-0.924492
H	5.573065	-2.095435	0.339582
H	7.135998	-0.222613	0.731438
H	5.809093	0.933626	0.771820
H	5.960862	-0.293096	2.040520

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	1.434956
O1	C17	1.334221
O2	C17	1.214727
C3	C4	1.531170
C3	H20	1.095882
C3	C9	1.522981
C3	C8	1.539484
C4	H22	1.095211
C4	C5	1.525452
C4	H21	1.095065
C5	H23	1.092567
C5	H24	1.093610
C5	C6	1.525176
C6	C7	1.531662
C6	H26	1.095463
C6	H25	1.095798
C7	H27	1.095700
C7	C11	1.526434
C7	C10	1.524617
C8	C12	1.489391
C8	H28	1.095045
C8	H29	1.093045
C9	H30	1.091709
C9	H32	1.091600
C9	H31	1.091553
C10	H34	1.091671
C10	H35	1.091854
C10	H33	1.092006
C11	H38	1.091645
C11	H37	1.092627
C11	H36	1.091917
C12	H39	1.086441
C12	C13	1.337709
C13	C14	1.459499
C13	H40	1.086889
C14	C16	1.351703
C14	C15	1.494759
C15	H41	1.082189
C15	H42	1.091639
C15	H43	1.091013
C16	C17	1.463119
C16	H44	1.084195
C18	H45	1.092059
C18	H46	1.092046
C18	C19	1.507674
C19	H49	1.090069
C19	H48	1.090059
C19	H47	1.089700

Solvation input


CPCM Dielectric	-0.02079983Eh
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	-816.41399146	Eh
Nuclear Repulsion	1458.38260407	Eh
Electronic Energy	-2274.79659553	Eh
One Electron Energy	-4002.13329951	Eh
Two Electron Energy	1727.33670398	Eh
Potential Energy	-1628.87760647	Eh
Kinetic Energy	812.46361501	Eh
Virial Ratio	2.00486222
Dispersion correction	-0.021531029	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.29737	15.33643	-0.96094
y	17.73844	-17.11760	0.62084
z	1.86183	-1.35998	0.50185
μ [Debye]			3.17541

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41399146	Eh
Final Single Point Energy	-816.43552249
CPCM Dielectric	-0.02079983	Eh
Nuclear Repulsion	1458.38260407	Eh
Dispersion correction	-0.021531029	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License