Kinoprene_CONF142_gas

Title:	Kinoprene_CONF142_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350464
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_CONF142_gas
O	3.774799	-0.587094	1.374823
O	3.419216	-1.071537	-0.778974
C	-4.358801	-0.453205	0.243653
C	-3.998524	1.032155	0.356173
C	-2.957392	1.543425	-0.633984
C	-2.732737	3.046760	-0.508070
C	-1.553631	3.601602	-1.314807
C	-3.289878	-1.390658	0.830646
C	-5.691312	-0.722657	0.937775
C	-0.211044	3.096403	-0.793421
C	-1.695063	3.331343	-2.809527
C	-1.978816	-1.389414	0.120763
C	-0.793919	-1.201768	0.707857
C	0.496097	-1.183114	0.024027
C	0.499426	-1.396501	-1.457514
C	1.588417	-0.955621	0.780430
C	2.983023	-0.893671	0.327802
C	5.170812	-0.543880	1.129235
C	5.764982	-1.873627	1.096302
C	6.270316	-2.960728	1.095251
H	-4.477109	-0.698105	-0.819761
H	-4.914070	1.618638	0.221007
H	-3.664637	1.240779	1.379577
H	-2.014565	1.018506	-0.481427
H	-3.283358	1.299898	-1.650300
H	-2.576973	3.296223	0.547342
H	-3.647386	3.570884	-0.806169
H	-1.567234	4.688533	-1.175813
H	-3.688920	-2.411694	0.796727
H	-3.144093	-1.156708	1.890106
H	-5.981784	-1.771685	0.862443
H	-5.637604	-0.471083	1.999400
H	-6.492722	-0.126262	0.500540
H	-0.094740	2.019537	-0.930782
H	-0.092772	3.304149	0.271366
H	0.617775	3.576294	-1.315962
H	-0.915704	3.843762	-3.375457
H	-1.609931	2.266977	-3.037254
H	-2.658497	3.675044	-3.190736
H	-2.025394	-1.562048	-0.950908
H	-0.769379	-1.026012	1.779571
H	-0.101659	-0.626355	-1.946283
H	0.042566	-2.357489	-1.700360
H	1.494562	-1.375044	-1.883123
H	1.449137	-0.803338	1.844137
H	5.594125	0.028290	1.955356
H	5.394867	-0.014232	0.200463
H	6.712458	-3.927389	1.077448

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	1.348018
O1	C18	1.418109
O2	C17	1.202852
C3	C4	1.532565
C3	H21	1.097644
C3	C8	1.538173
C3	C9	1.526432
C4	C5	1.525045
C4	H22	1.095654
C4	H23	1.096522
C5	C6	1.525235
C5	H25	1.094741
C5	H24	1.089833
C6	C7	1.532633
C6	H27	1.095514
C6	H26	1.095623
C7	C10	1.526306
C7	C11	1.525526
C7	H28	1.095866
C8	H29	1.096768
C8	H30	1.094733
C8	C12	1.490912
C9	H32	1.092347
C9	H31	1.091104
C9	H33	1.090468
C10	H36	1.091002
C10	H34	1.091804
C10	H35	1.091292
C11	H38	1.091779
C11	H39	1.091630
C11	H37	1.090986
C12	H40	1.086485
C12	C13	1.335616
C13	H41	1.086307
C13	C14	1.460176
C14	C15	1.496833
C14	C16	1.347984
C15	H44	1.082543
C15	H43	1.091418
C15	H42	1.092393
C16	C17	1.467527
C16	H45	1.083541
C18	H47	1.092403
C18	H46	1.090435
C18	C19	1.456829
C19	C20	1.198813
C20	H48	1.063127

Total SCF energy

	Value	Units
Total Energy	-853.22702709	Eh
Nuclear Repulsion	1506.14141233	Eh
Electronic Energy	-2359.36843942	Eh
One Electron Energy	-4146.42068625	Eh
Two Electron Energy	1787.05224683	Eh
Potential Energy	-1702.41663984	Eh
Kinetic Energy	849.18961274	Eh
Virial Ratio	2.00475443
Dispersion correction	-0.021033514	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.48102	34.61790	-0.86311
y	16.13508	-15.95609	0.17899
z	-7.73637	8.07846	0.34209
μ [Debye]			2.40335

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.22702709	Eh
Final Single Point Energy	-853.24806061
Nuclear Repulsion	1506.14141233	Eh
Dispersion correction	-0.021033514	Eh

Report data

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