Kinoprene_CONF252_gas

Title:	Kinoprene_CONF252_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350418
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_CONF252_gas
O	4.326373	-1.532803	-0.322881
O	3.583999	-2.117013	1.702405
C	-3.598170	-0.190987	-0.548919
C	-2.779833	1.080752	-0.770275
C	-3.573190	2.374562	-0.626905
C	-2.739731	3.607013	-0.957423
C	-3.505710	4.931244	-0.940468
C	-2.777029	-1.445049	-0.901985
C	-4.176607	-0.274825	0.860806
C	-4.092864	5.243829	0.432444
C	-2.602032	6.070093	-1.401665
C	-1.608534	-1.679595	-0.003925
C	-0.332050	-1.607370	-0.389932
C	0.829533	-1.816416	0.471097
C	0.577179	-2.156486	1.906456
C	2.044579	-1.675588	-0.095121
C	3.349614	-1.814068	0.562398
C	5.659797	-1.628820	0.150428
C	6.126794	-3.005801	0.238368
C	6.542340	-4.128721	0.296760
H	-4.439362	-0.171945	-1.252189
H	-1.930959	1.095033	-0.078022
H	-2.342467	1.045333	-1.774522
H	-4.448848	2.340142	-1.285706
H	-3.962401	2.456314	0.390901
H	-2.293346	3.474528	-1.949059
H	-1.897343	3.673560	-0.258310
H	-4.335190	4.847042	-1.653267
H	-2.437253	-1.370913	-1.938694
H	-3.439974	-2.315888	-0.853522
H	-4.674705	-1.231631	1.028845
H	-3.402110	-0.164998	1.622709
H	-4.916090	0.505352	1.038756
H	-3.307471	5.285433	1.191165
H	-4.820997	4.497952	0.751455
H	-4.599855	6.209913	0.432333
H	-3.141158	7.017798	-1.440376
H	-1.758870	6.199810	-0.719247
H	-2.194071	5.881341	-2.395912
H	-1.839237	-1.919665	1.029219
H	-0.119211	-1.368327	-1.428157
H	1.489374	-2.295810	2.472350
H	-0.012795	-3.072342	1.974909
H	-0.006999	-1.366048	2.381570
H	2.090217	-1.422739	-1.147785
H	5.770980	-1.139113	1.120906
H	6.263870	-1.081949	-0.574274
H	6.897392	-5.129109	0.355324

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	1.418189
O1	C17	1.347920
O2	C17	1.202634
C3	C4	1.528396
C3	C9	1.526087
C3	C8	1.540000
C3	H21	1.096611
C4	C5	1.524439
C4	H23	1.095927
C4	H22	1.095448
C5	H25	1.092748
C5	C6	1.524084
C5	H24	1.096349
C6	C7	1.529902
C6	H26	1.095515
C6	H27	1.096725
C7	C10	1.525564
C7	H28	1.096909
C7	C11	1.525226
C8	H29	1.093485
C8	H30	1.095539
C8	C12	1.492282
C9	H32	1.091972
C9	H33	1.089577
C9	H31	1.091703
C10	H34	1.092809
C10	H36	1.091035
C10	H35	1.090082
C11	H39	1.091140
C11	H37	1.091009
C11	H38	1.092448
C12	H40	1.085469
C12	C13	1.335526
C13	H41	1.086441
C13	C14	1.460940
C14	C16	1.347877
C14	C15	1.496525
C15	H42	1.082473
C15	H43	1.091580
C15	H44	1.091691
C16	H45	1.083567
C16	C17	1.467864
C18	H46	1.092704
C18	H47	1.090488
C18	C19	1.456673
C19	C20	1.198765
C20	H48	1.063141

Total SCF energy

	Value	Units
Total Energy	-853.22971812	Eh
Nuclear Repulsion	1432.71416857	Eh
Electronic Energy	-2285.94388668	Eh
One Electron Energy	-3999.51143272	Eh
Two Electron Energy	1713.56754604	Eh
Potential Energy	-1702.41778718	Eh
Kinetic Energy	849.18806907	Eh
Virial Ratio	2.00475943
Dispersion correction	-0.018701479	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.21699	40.39398	-0.82300
y	29.02071	-28.69765	0.32305
z	-2.60834	2.10932	-0.49903
μ [Debye]			2.58055

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.22971812	Eh
Final Single Point Energy	-853.24841959
Nuclear Repulsion	1432.71416857	Eh
Dispersion correction	-0.018701479	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License