Kinoprene_CONF132_gas

Title:	Kinoprene_CONF132_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350472
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_CONF132_gas
O	3.785794	-0.317081	0.572428
O	3.286162	-2.053026	-0.744031
C	-4.284762	-0.546693	0.109387
C	-3.671219	0.416249	-0.912426
C	-3.066698	1.692924	-0.339013
C	-2.386984	2.536765	-1.411503
C	-1.753043	3.834481	-0.907235
C	-3.269503	-1.021789	1.162241
C	-5.513661	0.037415	0.797681
C	-0.629246	3.574229	0.092196
C	-1.238470	4.663622	-2.079410
C	-2.022847	-1.581979	0.566559
C	-0.802221	-1.079290	0.769370
C	0.438291	-1.573490	0.178856
C	0.355076	-2.772454	-0.712509
C	1.566213	-0.901401	0.483910
C	2.926100	-1.193898	0.016562
C	5.160864	-0.498925	0.276280
C	5.753030	-1.587439	1.042892
C	6.259113	-2.464228	1.684788
H	-4.610576	-1.431721	-0.450440
H	-2.892676	-0.111750	-1.472370
H	-4.438685	0.678418	-1.648263
H	-3.837366	2.291449	0.157603
H	-2.337824	1.433187	0.431998
H	-3.120129	2.779397	-2.188560
H	-1.614275	1.935313	-1.905211
H	-2.532117	4.416095	-0.399247
H	-3.752010	-1.790422	1.776220
H	-3.022180	-0.202833	1.843405
H	-5.987535	-0.697013	1.451027
H	-5.260158	0.902372	1.413074
H	-6.259576	0.358225	0.069122
H	0.146232	2.942601	-0.348484
H	-0.984865	3.078023	0.995513
H	-0.155691	4.506552	0.403627
H	-0.454814	4.129891	-2.622150
H	-2.034718	4.890145	-2.790212
H	-0.816535	5.612030	-1.743374
H	-2.151305	-2.441106	-0.086296
H	-0.704411	-0.216369	1.422637
H	-0.295459	-2.562007	-1.563626
H	-0.090730	-3.609080	-0.171455
H	1.320621	-3.083347	-1.090806
H	1.487650	-0.051232	1.151282
H	5.641929	0.442884	0.541844
H	5.317808	-0.670436	-0.791175
H	6.697244	-3.250800	2.250109

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	1.418305
O1	C17	1.347913
O2	C17	1.202600
C3	C4	1.532251
C3	H21	1.096739
C3	C9	1.524836
C3	C8	1.537845
C4	H23	1.095077
C4	H22	1.094737
C4	C5	1.524515
C5	H25	1.092327
C5	H24	1.094892
C5	C6	1.524570
C6	C7	1.529782
C6	H26	1.095532
C6	H27	1.096618
C7	H28	1.096943
C7	C11	1.525206
C7	C10	1.526274
C8	C12	1.490906
C8	H29	1.095710
C8	H30	1.093546
C9	H31	1.091239
C9	H33	1.090920
C9	H32	1.091386
C10	H35	1.090260
C10	H34	1.092940
C10	H36	1.091087
C11	H38	1.091129
C11	H37	1.092498
C11	H39	1.091067
C12	H40	1.086656
C12	C13	1.335573
C13	C14	1.460072
C13	H41	1.086719
C14	C16	1.347950
C14	C15	1.496319
C15	H44	1.082608
C15	H42	1.091734
C15	H43	1.091524
C16	H45	1.083672
C16	C17	1.467400
C18	H46	1.090391
C18	H47	1.092478
C18	C19	1.457126
C19	C20	1.198712
C20	H48	1.063128

Total SCF energy

	Value	Units
Total Energy	-853.22959581	Eh
Nuclear Repulsion	1495.35639231	Eh
Electronic Energy	-2348.58598812	Eh
One Electron Energy	-4124.80162689	Eh
Two Electron Energy	1776.21563877	Eh
Potential Energy	-1702.41977705	Eh
Kinetic Energy	849.19018124	Eh
Virial Ratio	2.00475678
Dispersion correction	-0.020306109	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.54495	33.69122	-0.85372
y	18.89959	-18.55052	0.34908
z	-5.19494	5.43748	0.24254
μ [Debye]			2.42408

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.22959581	Eh
Final Single Point Energy	-853.24990192
Nuclear Repulsion	1495.35639231	Eh
Dispersion correction	-0.020306109	Eh

Report data

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