Kinoprene_CONF480_gas

Title:	Kinoprene_CONF480_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350360
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_CONF480_gas
O	4.043042	-3.175774	0.970947
O	4.340391	-1.166406	0.038290
C	-3.234185	0.193332	0.890335
C	-3.132024	1.676364	0.528454
C	-3.705380	2.046787	-0.834808
C	-3.721635	3.554827	-1.061179
C	-4.294111	4.023780	-2.403187
C	-2.551393	-0.735404	-0.131391
C	-2.700571	-0.054577	2.296390
C	-3.473843	3.529459	-3.591055
C	-5.765721	3.654303	-2.564776
C	-1.093916	-0.468914	-0.306967
C	-0.127312	-1.298564	0.094257
C	1.308639	-1.065501	-0.036543
C	1.749278	0.212939	-0.677478
C	2.127343	-2.025147	0.438626
C	3.594967	-2.021614	0.437334
C	5.448574	-3.314224	1.098714
C	5.974306	-2.580697	2.243012
C	6.414795	-2.004891	3.197745
H	-4.297890	-0.073085	0.881891
H	-3.660491	2.247791	1.298996
H	-2.087803	2.003013	0.591238
H	-3.125573	1.564011	-1.627040
H	-4.720563	1.644297	-0.913307
H	-2.699668	3.937195	-0.963015
H	-4.293540	4.025663	-0.254220
H	-4.231853	5.117741	-2.397334
H	-3.053522	-0.635658	-1.098605
H	-2.701012	-1.771821	0.183105
H	-1.642254	0.199727	2.373089
H	-3.239200	0.546294	3.030495
H	-2.807877	-1.101238	2.586380
H	-3.539672	2.446086	-3.706861
H	-2.418714	3.787475	-3.484755
H	-3.827996	3.973231	-4.522608
H	-6.359759	3.997278	-1.715750
H	-6.186747	4.106195	-3.464064
H	-5.905635	2.575317	-2.652011
H	-0.829545	0.470823	-0.782570
H	-0.415299	-2.233623	0.566822
H	1.343891	0.283756	-1.688496
H	2.826461	0.306601	-0.731846
H	1.357984	1.064955	-0.118239
H	1.676067	-2.905914	0.879988
H	5.963309	-2.998719	0.188041
H	5.624610	-4.381980	1.233699
H	6.799033	-1.481636	4.039534

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	1.418102
O1	C17	1.348184
O2	C17	1.202611
C3	C8	1.540350
C3	H21	1.096594
C3	C9	1.524203
C3	C4	1.529960
C4	C5	1.524609
C4	H22	1.095236
C4	H23	1.095919
C5	H24	1.094020
C5	H25	1.094878
C5	C6	1.525022
C6	C7	1.532524
C6	H26	1.095563
C6	H27	1.095420
C7	H28	1.095747
C7	C11	1.525864
C7	C10	1.525852
C8	C12	1.492006
C8	H29	1.094343
C8	H30	1.093368
C9	H33	1.091379
C9	H32	1.090907
C9	H31	1.091141
C10	H34	1.091532
C10	H36	1.090939
C10	H35	1.091407
C11	H38	1.090957
C11	H39	1.091511
C11	H37	1.091494
C12	C13	1.335524
C12	H40	1.085908
C13	C14	1.460610
C13	H41	1.086549
C14	C15	1.496452
C14	C16	1.347955
C15	H42	1.091564
C15	H43	1.082613
C15	H44	1.091692
C16	C17	1.467629
C16	H45	1.083606
C18	C19	1.457352
C18	H47	1.090556
C18	H46	1.092621
C19	C20	1.198790
C20	H48	1.063035

Total SCF energy

	Value	Units
Total Energy	-853.22849288	Eh
Nuclear Repulsion	1443.36097618	Eh
Electronic Energy	-2296.58946906	Eh
One Electron Energy	-4020.74967644	Eh
Two Electron Energy	1724.16020738	Eh
Potential Energy	-1702.41534266	Eh
Kinetic Energy	849.18684978	Eh
Virial Ratio	2.00475943
Dispersion correction	-0.019388080	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.55596	42.58270	-0.97326
y	25.24913	-25.27283	-0.02370
z	-11.41673	11.41929	0.00256
μ [Debye]			2.47457

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.22849288	Eh
Final Single Point Energy	-853.24788096
Nuclear Repulsion	1443.36097618	Eh
Dispersion correction	-0.019388080	Eh

Report data

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