Hydroprene_CONF322_gas

Title:	Hydroprene_CONF322_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351041
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_CONF322_gas
O	3.912323	-1.119567	-1.032889
O	3.597303	-1.070746	1.181499
C	-3.535101	-0.111042	-0.699128
C	-3.699752	0.838350	0.490473
C	-3.679897	2.325069	0.138790
C	-2.394479	2.804146	-0.539172
C	-1.088783	2.447523	0.176494
C	-3.126915	-1.524790	-0.247247
C	-4.796995	-0.164320	-1.552144
C	0.108792	2.909198	-0.647489
C	-1.028083	3.025644	1.586312
C	-1.817650	-1.518753	0.479309
C	-0.636494	-1.540733	-0.144016
C	0.669728	-1.393091	0.492062
C	0.703197	-1.258042	1.982144
C	1.742962	-1.353665	-0.321978
C	3.150050	-1.172782	0.066407
C	5.315538	-0.929531	-0.863638
C	6.039170	-2.222210	-0.547994
H	-2.714813	0.253127	-1.327183
H	-2.913110	0.650451	1.226325
H	-4.639662	0.602617	1.002106
H	-3.845758	2.896543	1.056094
H	-4.526767	2.570201	-0.508560
H	-2.350943	2.407513	-1.558688
H	-2.447497	3.892638	-0.654494
H	-1.022576	1.356411	0.254006
H	-3.056698	-2.167023	-1.129749
H	-3.912324	-1.948173	0.386057
H	-5.640254	-0.558445	-0.980234
H	-5.080707	0.823396	-1.917007
H	-4.661666	-0.805320	-2.424701
H	0.119962	3.996464	-0.755791
H	0.091461	2.478112	-1.649883
H	1.049004	2.612334	-0.180527
H	-0.083086	2.775616	2.071654
H	-1.108874	4.115352	1.567420
H	-1.829155	2.649027	2.224398
H	-1.851288	-1.423578	1.559348
H	-0.629066	-1.637693	-1.226935
H	1.710265	-1.198535	2.374574
H	0.197173	-2.104947	2.448840
H	0.163061	-0.358080	2.285463
H	1.575116	-1.450115	-1.388400
H	5.507946	-0.182040	-0.091779
H	5.656260	-0.524593	-1.816499
H	5.845179	-2.979822	-1.307201
H	7.114557	-2.041012	-0.525620
H	5.748215	-2.618331	0.423236

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	1.338784
O1	C18	1.426104
O2	C17	1.205768
C3	C8	1.539317
C3	H20	1.095420
C3	C9	1.524090
C3	C4	1.530884
C4	C5	1.527877
C4	H21	1.093430
C4	H22	1.095796
C5	H24	1.093774
C5	C6	1.530179
C5	H23	1.093407
C6	C7	1.531078
C6	H26	1.095867
C6	H25	1.094818
C7	H27	1.095864
C7	C11	1.524957
C7	C10	1.525214
C8	H29	1.094164
C8	C12	1.497363
C8	H28	1.093711
C9	H31	1.090505
C9	H30	1.092475
C9	H32	1.091124
C10	H35	1.090954
C10	H33	1.092704
C10	H34	1.091297
C11	H38	1.091197
C11	H37	1.092862
C11	H36	1.091371
C12	H39	1.084746
C12	C13	1.335720
C13	C14	1.460346
C13	H40	1.087276
C14	C15	1.496564
C14	C16	1.347608
C15	H41	1.082464
C15	H42	1.091381
C15	H43	1.092557
C16	C17	1.470870
C16	H44	1.083850
C18	H46	1.089959
C18	H45	1.091572
C18	C19	1.514693
C19	H47	1.089956
C19	H48	1.090775
C19	H49	1.088510

Total SCF energy

	Value	Units
Total Energy	-816.40976296	Eh
Nuclear Repulsion	1483.79482430	Eh
Electronic Energy	-2300.20458726	Eh
One Electron Energy	-4052.63761918	Eh
Two Electron Energy	1752.43303193	Eh
Potential Energy	-1628.88364551	Eh
Kinetic Energy	812.47388255	Eh
Virial Ratio	2.00484432
Dispersion correction	-0.023048973	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.92087	16.39971	-0.52116
y	12.24601	-12.25247	-0.00646
z	-0.52646	0.06382	-0.46264
μ [Debye]			1.77140

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.40976296	Eh
Final Single Point Energy	-816.43281193
Nuclear Repulsion	1483.7948243	Eh
Dispersion correction	-0.023048973	Eh

Report data

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