Kinoprene_CONF210_gas

Title:	Kinoprene_CONF210_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350434
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_CONF210_gas
O	4.092598	-1.369005	1.733124
O	3.916636	-1.406242	-0.495217
C	-3.672222	-0.103644	0.104194
C	-3.070639	1.078875	0.868206
C	-3.413622	2.456269	0.305184
C	-2.728587	2.744913	-1.026948
C	-2.869058	4.184870	-1.522126
C	-2.925970	-1.406072	0.440308
C	-5.161234	-0.254377	0.393443
C	-2.017430	4.401474	-2.768817
C	-4.321434	4.560562	-1.796805
C	-1.550267	-1.431426	-0.133971
C	-0.419328	-1.452416	0.575917
C	0.931539	-1.435562	0.019390
C	1.068015	-1.408157	-1.470796
C	1.954139	-1.435305	0.897272
C	3.388078	-1.407854	0.584813
C	5.505833	-1.351076	1.615445
C	6.061188	-2.669027	1.338845
C	6.547160	-3.746519	1.139303
H	-3.553182	0.070603	-0.971811
H	-3.402347	1.016262	1.910703
H	-1.980781	0.982680	0.894436
H	-4.497582	2.565395	0.209618
H	-3.103307	3.215177	1.030424
H	-3.108415	2.070408	-1.802776
H	-1.662594	2.512122	-0.925492
H	-2.489629	4.847796	-0.734827
H	-3.492787	-2.251653	0.035488
H	-2.893158	-1.543447	1.525658
H	-5.604821	-1.055053	-0.200182
H	-5.331584	-0.489624	1.446400
H	-5.712058	0.659352	0.169136
H	-2.356582	3.765398	-3.589657
H	-0.968386	4.166294	-2.582424
H	-2.067631	5.435413	-3.113359
H	-4.755594	3.904486	-2.555282
H	-4.943250	4.490167	-0.904248
H	-4.400364	5.584176	-2.165671
H	-1.500189	-1.402604	-1.218787
H	-0.489762	-1.475482	1.659797
H	2.099764	-1.399492	-1.797976
H	0.569529	-0.525047	-1.875089
H	0.575587	-2.278833	-1.907485
H	1.718600	-1.453201	1.954781
H	5.872426	-0.993744	2.578084
H	5.830090	-0.645474	0.847178
H	6.963806	-4.706016	0.949054

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	1.347767
O1	C18	1.418239
O2	C17	1.202431
C3	C9	1.524317
C3	H21	1.096503
C3	C4	1.531002
C3	C8	1.538240
C4	C5	1.527038
C4	H22	1.095788
C4	H23	1.094409
C5	H25	1.094628
C5	H24	1.093623
C5	C6	1.525504
C6	C7	1.529186
C6	H26	1.095963
C6	H27	1.095822
C7	C10	1.525263
C7	H28	1.096940
C7	C11	1.525119
C8	H30	1.094501
C8	H29	1.095522
C8	C12	1.490972
C9	H32	1.092281
C9	H31	1.090982
C9	H33	1.090239
C10	H35	1.091121
C10	H36	1.090990
C10	H34	1.092426
C11	H39	1.090907
C11	H37	1.092803
C11	H38	1.090077
C12	C13	1.335442
C12	H40	1.086354
C13	C14	1.461112
C13	H41	1.086411
C14	C16	1.347734
C14	C15	1.496673
C15	H44	1.091448
C15	H43	1.091707
C15	H42	1.082418
C16	C17	1.467844
C16	H45	1.083570
C18	H47	1.092360
C18	H46	1.090298
C18	C19	1.456682
C19	C20	1.198739
C20	H48	1.063214

Total SCF energy

	Value	Units
Total Energy	-853.22936023	Eh
Nuclear Repulsion	1452.69527510	Eh
Electronic Energy	-2305.92463533	Eh
One Electron Energy	-4039.44615023	Eh
Two Electron Energy	1733.52151490	Eh
Potential Energy	-1702.42406432	Eh
Kinetic Energy	849.19470410	Eh
Virial Ratio	2.00475116
Dispersion correction	-0.019141124	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.05993	41.21542	-0.84451
y	23.78109	-23.55819	0.22290
z	-10.74458	11.06497	0.32039
μ [Debye]			2.36474

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.22936023	Eh
Final Single Point Energy	-853.24850135
Nuclear Repulsion	1452.6952751	Eh
Dispersion correction	-0.019141124	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License