Kinoprene_CONF479_gas

Title:	Kinoprene_CONF479_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350362
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_CONF479_gas
O	4.000791	-3.129072	1.010207
O	4.269600	-1.163580	-0.021707
C	-3.270495	0.173767	0.924945
C	-3.117381	1.650953	0.558868
C	-3.664882	2.041261	-0.809088
C	-3.585437	3.546179	-1.044160
C	-4.093838	4.041166	-2.402126
C	-2.625259	-0.779422	-0.099104
C	-2.731351	-0.086144	2.326815
C	-3.274270	3.491095	-3.565829
C	-5.580595	3.761921	-2.599763
C	-1.172319	-0.523489	-0.322317
C	-0.194815	-1.332664	0.093872
C	1.236884	-1.100710	-0.078473
C	1.657189	0.138556	-0.804876
C	2.069977	-2.024914	0.439731
C	3.537475	-2.006708	0.424516
C	5.408347	-3.250089	1.136653
C	5.927962	-2.483628	2.261821
C	6.364936	-1.882770	3.202843
H	-4.342317	-0.057460	0.926709
H	-3.628671	2.243710	1.324781
H	-2.062100	1.939323	0.627089
H	-3.112248	1.518366	-1.595337
H	-4.702112	1.700408	-0.890125
H	-2.544541	3.865787	-0.922719
H	-4.146330	4.055764	-0.253211
H	-3.964674	5.129281	-2.399323
H	-3.154945	-0.694352	-1.052775
H	-2.771605	-1.808634	0.239486
H	-2.874034	-1.126297	2.624748
H	-1.663590	0.130138	2.389633
H	-3.238831	0.538674	3.063141
H	-3.403045	2.413212	-3.679877
H	-2.208524	3.684895	-3.432013
H	-3.575454	3.951149	-4.508059
H	-5.947167	4.221574	-3.518744
H	-5.786872	2.692427	-2.671142
H	-6.174752	4.158700	-1.774571
H	-0.920422	0.393432	-0.846644
H	-0.469609	-2.244589	0.616784
H	1.213373	0.155815	-1.801900
H	2.731876	0.223709	-0.904407
H	1.290735	1.022320	-0.278771
H	1.632215	-2.881914	0.937873
H	5.917254	-2.951470	0.217170
H	5.596319	-4.312230	1.297691
H	6.745668	-1.337448	4.032294

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	1.418396
O1	C17	1.348109
O2	C17	1.202492
C3	C4	1.529554
C3	H21	1.096481
C3	C9	1.524293
C3	C8	1.540641
C4	H22	1.095172
C4	C5	1.524271
C4	H23	1.096097
C5	H24	1.094080
C5	H25	1.094803
C5	C6	1.525237
C6	H26	1.095610
C6	C7	1.532173
C6	H27	1.095389
C7	C11	1.525610
C7	H28	1.095758
C7	C10	1.525934
C8	H30	1.093315
C8	H29	1.094209
C8	C12	1.492099
C9	H33	1.090921
C9	H31	1.091348
C9	H32	1.091255
C10	H36	1.090944
C10	H34	1.091523
C10	H35	1.091458
C11	H39	1.091512
C11	H37	1.090955
C11	H38	1.091541
C12	C13	1.335474
C12	H40	1.085871
C13	C14	1.460571
C13	H41	1.086534
C14	C15	1.496696
C14	C16	1.347862
C15	H42	1.091479
C15	H43	1.082640
C15	H44	1.091840
C16	C17	1.467690
C16	H45	1.083619
C18	C19	1.457211
C18	H47	1.090601
C18	H46	1.092524
C19	C20	1.198957
C20	H48	1.063166

Total SCF energy

	Value	Units
Total Energy	-853.22849180	Eh
Nuclear Repulsion	1447.42020776	Eh
Electronic Energy	-2300.64869956	Eh
One Electron Energy	-4028.86306689	Eh
Two Electron Energy	1728.21436733	Eh
Potential Energy	-1702.41612395	Eh
Kinetic Energy	849.18763215	Eh
Virial Ratio	2.00475850
Dispersion correction	-0.019479891	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.72184	41.75928	-0.96256
y	25.03957	-25.06769	-0.02812
z	-11.38648	11.41363	0.02715
μ [Debye]			2.44864

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.2284918	Eh
Final Single Point Energy	-853.24797169
Nuclear Repulsion	1447.42020776	Eh
Dispersion correction	-0.019479891	Eh

Report data

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