Kinoprene_CONF234_gas

Title:	Kinoprene_CONF234_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350424
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_CONF234_gas
O	3.264763	-0.676012	1.010723
O	2.972474	-2.279341	-0.522171
C	-4.281464	-0.204723	-0.627217
C	-3.198167	0.742002	-1.153601
C	-2.534354	1.635139	-0.103025
C	-1.111486	2.025357	-0.491291
C	-0.327717	2.756635	0.598514
C	-3.745281	-1.190679	0.432916
C	-5.487016	0.548399	-0.076852
C	1.140500	2.885155	0.205877
C	-0.922505	4.124121	0.917493
C	-2.457064	-1.824276	0.026360
C	-1.281480	-1.526623	0.586024
C	0.029432	-1.966919	0.120698
C	0.077184	-3.010261	-0.950078
C	1.097857	-1.349556	0.663861
C	2.505179	-1.526611	0.290836
C	4.647432	-0.631228	0.698112
C	4.911834	0.153551	-0.500653
C	5.145224	0.819674	-1.470117
H	-4.620785	-0.800677	-1.482611
H	-2.427374	0.143375	-1.646962
H	-3.631280	1.364353	-1.942406
H	-3.145111	2.525736	0.065374
H	-2.494334	1.122393	0.862604
H	-1.126597	2.637179	-1.401221
H	-0.566967	1.111561	-0.753649
H	-0.378916	2.144831	1.508933
H	-4.506491	-1.958634	0.602835
H	-3.615579	-0.675632	1.388576
H	-5.914210	1.213089	-0.829058
H	-6.274407	-0.136281	0.242788
H	-5.215617	1.158909	0.786599
H	1.718314	3.392353	0.979968
H	1.249174	3.462634	-0.715134
H	1.600681	1.909811	0.039471
H	-1.951820	4.055127	1.270879
H	-0.347774	4.634589	1.691813
H	-0.920421	4.764286	0.031762
H	-2.497091	-2.500008	-0.823445
H	-1.274288	-0.831114	1.420742
H	-0.344652	-2.613661	-1.876212
H	-0.532759	-3.867961	-0.663255
H	1.083061	-3.351264	-1.160299
H	0.919339	-0.602048	1.428264
H	5.063280	-1.634997	0.585021
H	5.125443	-0.161391	1.558241
H	5.344810	1.400139	-2.338249

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	1.418275
O1	C17	1.348601
O2	C17	1.202476
C3	C4	1.531960
C3	C9	1.524287
C3	H21	1.096357
C3	C8	1.543853
C4	C5	1.530376
C4	H23	1.094130
C4	H22	1.093564
C5	C6	1.525639
C5	H25	1.094052
C5	H24	1.092953
C6	H27	1.095607
C6	H26	1.096598
C6	C7	1.528639
C7	C10	1.525235
C7	H28	1.098084
C7	C11	1.524972
C8	H30	1.093335
C8	H29	1.094563
C8	C12	1.492058
C9	H32	1.091302
C9	H31	1.090927
C9	H33	1.091754
C10	H34	1.091025
C10	H35	1.092499
C10	H36	1.091216
C11	H39	1.092856
C11	H37	1.090473
C11	H38	1.091084
C12	H40	1.086455
C12	C13	1.335597
C13	H41	1.086526
C13	C14	1.459068
C14	C16	1.348219
C14	C15	1.495795
C15	H44	1.082712
C15	H42	1.092228
C15	H43	1.090847
C16	H45	1.083951
C16	C17	1.466646
C18	H46	1.092370
C18	H47	1.090442
C18	C19	1.456991
C19	C20	1.199188
C20	H48	1.063216

Total SCF energy

	Value	Units
Total Energy	-853.22594078	Eh
Nuclear Repulsion	1558.36717554	Eh
Electronic Energy	-2411.59311632	Eh
One Electron Energy	-4250.90814496	Eh
Two Electron Energy	1839.31502864	Eh
Potential Energy	-1702.41689133	Eh
Kinetic Energy	849.19095055	Eh
Virial Ratio	2.00475157
Dispersion correction	-0.023147704	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.78391	27.00249	-0.78142
y	16.72699	-16.46971	0.25728
z	-0.76982	0.94910	0.17929
μ [Debye]			2.14018

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.22594078	Eh
Final Single Point Energy	-853.24908848
Nuclear Repulsion	1558.36717554	Eh
Dispersion correction	-0.023147704	Eh

Report data

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