Kinoprene_CONF227_gas

Title:	Kinoprene_CONF227_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350428
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H28O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Kinoprene_CONF227_gas
O	3.865165	-2.559473	1.556643
O	3.656208	-2.179344	-0.637086
C	-3.720681	0.078748	0.266962
C	-2.923274	1.226406	0.894684
C	-3.167573	2.594110	0.257445
C	-2.486821	2.745664	-1.099481
C	-2.811420	4.039662	-1.847450
C	-3.083371	-1.283295	0.582780
C	-5.175390	0.096818	0.723339
C	-2.374904	5.279871	-1.073944
C	-2.172907	4.023495	-3.232657
C	-1.748383	-1.456385	-0.058954
C	-0.612374	-1.708060	0.596131
C	0.706885	-1.854503	-0.013978
C	0.807354	-1.694453	-1.498582
C	1.737551	-2.114662	0.814706
C	3.150484	-2.273605	0.449938
C	5.270786	-2.666537	1.401222
C	5.916757	-1.361097	1.360302
C	6.462226	-0.293457	1.353385
H	-3.708833	0.196151	-0.823703
H	-3.163397	1.267584	1.962526
H	-1.852335	1.007788	0.839447
H	-4.242350	2.778823	0.153040
H	-2.799838	3.365915	0.937691
H	-2.760938	1.901469	-1.741085
H	-1.400857	2.673462	-0.963853
H	-3.899587	4.087061	-1.977612
H	-3.752715	-2.073059	0.222810
H	-3.005125	-1.414095	1.666671
H	-5.249100	-0.087614	1.797492
H	-5.651431	1.057293	0.523680
H	-5.763318	-0.669217	0.215351
H	-1.300754	5.255902	-0.874226
H	-2.887305	5.371842	-0.116276
H	-2.582439	6.189378	-1.639679
H	-1.084022	3.972340	-3.160283
H	-2.504005	3.163096	-3.816679
H	-2.421594	4.922095	-3.799235
H	-1.732447	-1.348706	-1.140077
H	-0.652283	-1.808114	1.677157
H	0.444797	-0.707792	-1.793346
H	0.172352	-2.428625	-1.997816
H	1.819252	-1.810034	-1.865322
H	1.528302	-2.210144	1.873581
H	5.530594	-3.238574	0.507690
H	5.619176	-3.222346	2.272301
H	6.943000	0.654660	1.332300

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	1.418234
O1	C17	1.348067
O2	C17	1.202607
C3	C8	1.536576
C3	H21	1.097030
C3	C9	1.524724
C3	C4	1.531996
C4	H23	1.094420
C4	C5	1.528519
C4	H22	1.095281
C5	H25	1.092541
C5	H24	1.095520
C5	C6	1.525661
C6	C7	1.529462
C6	H26	1.095199
C6	H27	1.096780
C7	H28	1.096949
C7	C11	1.525372
C7	C10	1.525443
C8	H30	1.094555
C8	H29	1.096051
C8	C12	1.491300
C9	H31	1.092361
C9	H33	1.091110
C9	H32	1.090409
C10	H36	1.091022
C10	H35	1.090019
C10	H34	1.092822
C11	H38	1.091327
C11	H39	1.091026
C11	H37	1.092486
C12	C13	1.335288
C12	H40	1.086589
C13	H41	1.086380
C13	C14	1.460864
C14	C16	1.347840
C14	C15	1.496582
C15	H42	1.091711
C15	H44	1.082495
C15	H43	1.091545
C16	H45	1.083567
C16	C17	1.467889
C18	H46	1.092303
C18	H47	1.090448
C18	C19	1.457095
C19	C20	1.198933
C20	H48	1.063256

Total SCF energy

	Value	Units
Total Energy	-853.22937377	Eh
Nuclear Repulsion	1454.01709119	Eh
Electronic Energy	-2307.24646495	Eh
One Electron Energy	-4042.10939966	Eh
Two Electron Energy	1734.86293471	Eh
Potential Energy	-1702.41532242	Eh
Kinetic Energy	849.18594865	Eh
Virial Ratio	2.00476153
Dispersion correction	-0.019051107	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.21572	37.33916	-0.87656
y	25.89430	-25.79752	0.09678
z	-9.43742	9.75331	0.31589
μ [Debye]			2.38104

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.22937377	Eh
Final Single Point Energy	-853.24842487
Nuclear Repulsion	1454.01709119	Eh
Dispersion correction	-0.019051107	Eh

Report data

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