Kinoprene_CONF65_gas

Title:	Kinoprene_CONF65_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350330
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_CONF65_gas
O	3.569881	-1.431528	1.257653
O	3.204841	-2.133859	-0.833494
C	-4.288488	-0.180190	-0.307007
C	-3.469763	1.082326	-0.598978
C	-2.957312	1.832971	0.624789
C	-2.320158	3.180289	0.289713
C	-1.126332	3.144252	-0.667556
C	-3.505151	-1.221895	0.507000
C	-5.617663	0.129323	0.374142
C	-0.619127	4.560635	-0.918848
C	-0.000135	2.254475	-0.153095
C	-2.208786	-1.600279	-0.124889
C	-1.016946	-1.467084	0.462574
C	0.274851	-1.786073	-0.139049
C	0.276938	-2.341405	-1.528513
C	1.370346	-1.537959	0.605727
C	2.770823	-1.746578	0.218996
C	4.967676	-1.534907	1.042479
C	5.499034	-0.404073	0.293116
C	5.958841	0.531025	-0.299708
H	-4.518105	-0.635546	-1.278207
H	-2.621741	0.810978	-1.234811
H	-4.086533	1.759021	-1.200843
H	-3.780283	2.016205	1.321574
H	-2.240034	1.212947	1.169638
H	-2.001939	3.659330	1.222563
H	-3.088952	3.835633	-0.134582
H	-1.464431	2.740735	-1.628795
H	-4.129461	-2.117290	0.605893
H	-3.334214	-0.857388	1.523872
H	-5.477305	0.543329	1.373872
H	-6.198276	0.850758	-0.202402
H	-6.224683	-0.771209	0.480389
H	-0.250223	5.014633	0.003825
H	-1.407652	5.205729	-1.310304
H	0.200760	4.567721	-1.638563
H	0.348694	2.590524	0.826763
H	-0.305364	1.212049	-0.055960
H	0.857152	2.273433	-0.827569
H	-2.270651	-1.989844	-1.137411
H	-0.985223	-1.071413	1.474205
H	1.271495	-2.577758	-1.884736
H	-0.170092	-1.622048	-2.217507
H	-0.332601	-3.245637	-1.572717
H	1.228892	-1.133932	1.601199
H	5.223203	-2.468505	0.535592
H	5.413029	-1.558240	2.037661
H	6.355723	1.358505	-0.836721

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	1.418033
O1	C17	1.347798
O2	C17	1.202536
C3	C9	1.525277
C3	H21	1.096951
C3	C8	1.536676
C3	C4	1.532809
C4	H23	1.095702
C4	C5	1.524362
C4	H22	1.094100
C5	C6	1.527582
C5	H24	1.093785
C5	H25	1.093516
C6	H27	1.095694
C6	H26	1.095880
C6	C7	1.530648
C7	H28	1.095955
C7	C11	1.524694
C7	C10	1.525302
C8	H29	1.096027
C8	H30	1.093670
C8	C12	1.490980
C9	H32	1.090863
C9	H31	1.091129
C9	H33	1.091201
C10	H36	1.090988
C10	H34	1.092488
C10	H35	1.091401
C11	H37	1.093038
C11	H38	1.090528
C11	H39	1.090970
C12	C13	1.335416
C12	H40	1.086641
C13	H41	1.086719
C13	C14	1.460289
C14	C16	1.347724
C14	C15	1.496332
C15	H42	1.082544
C15	H43	1.091798
C15	H44	1.091388
C16	C17	1.467794
C16	H45	1.083610
C18	H47	1.090537
C18	H46	1.092627
C18	C19	1.456939
C19	C20	1.198862
C20	H48	1.063307

Total SCF energy

	Value	Units
Total Energy	-853.22890704	Eh
Nuclear Repulsion	1524.44683780	Eh
Electronic Energy	-2377.67574484	Eh
One Electron Energy	-4183.06351849	Eh
Two Electron Energy	1805.38777365	Eh
Potential Energy	-1702.41891916	Eh
Kinetic Energy	849.19001212	Eh
Virial Ratio	2.00475617
Dispersion correction	-0.021892418	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.97052	31.13816	-0.83236
y	18.57717	-18.48278	0.09439
z	-2.78813	3.08953	0.30141
μ [Debye]			2.26288

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.22890704	Eh
Final Single Point Energy	-853.25079946
Nuclear Repulsion	1524.4468378	Eh
Dispersion correction	-0.021892418	Eh

Report data

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