Kinoprene_CONF724_gas

Title:	Kinoprene_CONF724_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350316
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_CONF724_gas
O	3.974990	-1.987894	-0.726223
O	3.799367	-0.793274	1.154618
C	-3.548567	-0.509330	-0.690614
C	-3.564966	0.939128	-0.201655
C	-3.865689	1.959470	-1.293256
C	-3.804576	3.411590	-0.825480
C	-2.479294	3.869044	-0.209209
C	-3.028173	-1.473247	0.391232
C	-4.917374	-0.972846	-1.174878
C	-1.286663	3.583564	-1.115449
C	-2.550878	5.353954	0.131560
C	-1.669352	-1.109747	0.899215
C	-0.531817	-1.557925	0.361906
C	0.813937	-1.174785	0.779897
C	0.940464	-0.249960	1.949604
C	1.841618	-1.671812	0.063408
C	3.271828	-1.413933	0.269961
C	5.384397	-1.834910	-0.679782
C	6.013898	-2.722472	0.288723
C	6.556639	-3.462539	1.059718
H	-2.845587	-0.568054	-1.530856
H	-4.291159	1.042772	0.614217
H	-2.588297	1.171131	0.231868
H	-3.168779	1.808165	-2.123875
H	-4.861198	1.782064	-1.708211
H	-4.605666	3.586892	-0.099216
H	-4.031177	4.059088	-1.680112
H	-2.326954	3.324952	0.729888
H	-3.007380	-2.483877	-0.025635
H	-3.739939	-1.494495	1.222727
H	-5.660283	-0.896778	-0.377248
H	-5.275954	-0.382084	-2.017239
H	-4.890517	-2.014132	-1.500098
H	-1.412056	4.059616	-2.091107
H	-1.140640	2.516056	-1.286373
H	-0.363221	3.968175	-0.679853
H	-3.391465	5.573396	0.792048
H	-1.641961	5.694010	0.629988
H	-2.676137	5.957045	-0.770847
H	-1.627900	-0.411352	1.728310
H	-0.592308	-2.256922	-0.468217
H	1.970226	-0.042663	2.211415
H	0.442861	-0.678266	2.821310
H	0.442605	0.697490	1.732374
H	1.612999	-2.322730	-0.772173
H	5.662801	-0.799891	-0.466712
H	5.734523	-2.078106	-1.683497
H	7.029989	-4.109837	1.757629

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	1.418446
O1	C17	1.347683
O2	C17	1.202553
C3	C4	1.528849
C3	H21	1.097103
C3	C9	1.524136
C3	C8	1.539590
C4	H23	1.093458
C4	H22	1.097153
C4	C5	1.524180
C5	C6	1.526827
C5	H24	1.094762
C5	H25	1.093023
C6	H27	1.095900
C6	H26	1.095416
C6	C7	1.531479
C7	C11	1.525190
C7	H28	1.095968
C7	C10	1.524840
C8	C12	1.495518
C8	H29	1.093427
C8	H30	1.094736
C9	H33	1.091222
C9	H31	1.092664
C9	H32	1.089565
C10	H35	1.090922
C10	H34	1.092821
C10	H36	1.091061
C11	H38	1.090962
C11	H39	1.092587
C11	H37	1.091323
C12	H40	1.084837
C12	C13	1.335496
C13	C14	1.460331
C13	H41	1.086904
C14	C15	1.496504
C14	C16	1.347784
C15	H43	1.091296
C15	H42	1.082556
C15	H44	1.092114
C16	C17	1.467878
C16	H45	1.083585
C18	H47	1.090494
C18	C19	1.456722
C18	H46	1.092782
C19	C20	1.198624
C20	H48	1.063078

Total SCF energy

	Value	Units
Total Energy	-853.22780319	Eh
Nuclear Repulsion	1467.56702662	Eh
Electronic Energy	-2320.79482981	Eh
One Electron Energy	-4069.17001518	Eh
Two Electron Energy	1748.37518538	Eh
Potential Energy	-1702.42040850	Eh
Kinetic Energy	849.19260531	Eh
Virial Ratio	2.00475181
Dispersion correction	-0.019578131	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.11480	38.25689	-0.85791
y	23.89708	-23.91113	-0.01404
z	-4.70226	4.30915	-0.39311
μ [Debye]			2.39893

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.22780319	Eh
Final Single Point Energy	-853.24738132
Nuclear Repulsion	1467.56702662	Eh
Dispersion correction	-0.019578131	Eh

Report data

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