cinmethylin_CONF117_gas

Title:	cinmethylin_CONF117_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375280
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H26O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
cinmethylin_CONF117_gas
O	2.639854	0.168218	-0.812516
O	-0.354155	-0.116059	-1.231302
C	2.466727	1.085482	0.257480
C	1.822610	-0.885098	-0.330144
C	0.463363	-0.179903	-0.085034
C	0.935580	1.232170	0.299030
C	2.893957	0.246191	1.481198
C	2.432763	-1.160029	1.059019
C	3.278313	2.352532	0.032393
C	1.824043	-2.055825	-1.277921
C	2.980184	3.029444	-1.301362
C	3.087504	3.328570	1.190026
C	-1.374902	-1.072132	-1.277697
C	-2.526935	-0.779061	-0.342506
C	-3.433330	-1.790832	-0.002995
C	-2.714897	0.503216	0.159936
C	-4.495391	-1.485903	0.841127
C	-3.277265	-3.187305	-0.535793
C	-3.775998	0.790887	1.004477
C	-4.670469	-0.207894	1.349085
H	-0.080222	-0.662767	0.736294
H	0.588600	1.939826	-0.456107
H	0.554364	1.560262	1.266530
H	2.433419	0.588486	2.408263
H	3.976370	0.288775	1.618961
H	3.276034	-1.846764	0.970855
H	1.720531	-1.611878	1.751621
H	4.331179	2.046164	0.020701
H	1.418602	-1.783964	-2.251554
H	2.840171	-2.424571	-1.422359
H	1.231233	-2.877702	-0.873619
H	1.961316	3.418853	-1.341174
H	3.651887	3.876351	-1.450086
H	3.111220	2.347280	-2.139364
H	3.340868	2.882677	2.152702
H	2.056193	3.682573	1.247610
H	3.722883	4.205561	1.061515
H	-0.987670	-2.080969	-1.082713
H	-1.737635	-1.084527	-2.310950
H	-2.023247	1.288677	-0.114007
H	-5.197960	-2.266751	1.107246
H	-2.347399	-3.651159	-0.198450
H	-4.094753	-3.826246	-0.205194
H	-3.267790	-3.212233	-1.627233
H	-3.902381	1.794871	1.388076
H	-5.502295	0.003644	2.007993

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	C3	1.419943
O1	C4	1.417761
O2	C5	1.409376
O2	C13	1.399340
C3	C9	1.521431
C3	C7	1.544157
C3	C6	1.538719
C4	C10	1.506282
C4	C8	1.541962
C4	C5	1.550784
C5	H21	1.096915
C5	C6	1.537675
C6	H23	1.090425
C6	H22	1.091515
C7	H24	1.090280
C7	H25	1.091975
C7	C8	1.538957
C8	H26	1.091093
C8	H27	1.091393
C9	C12	1.526163
C9	H28	1.096597
C9	C11	1.525121
C10	H31	1.091039
C10	H30	1.090574
C10	H29	1.089152
C11	H34	1.088469
C11	H32	1.091474
C11	H33	1.091126
C12	H35	1.090761
C12	H36	1.091896
C12	H37	1.090566
C13	C14	1.512499
C13	H39	1.095144
C13	H38	1.098053
C14	C15	1.400179
C14	C16	1.389968
C15	C17	1.390503
C15	C18	1.502786
C16	H40	1.081838
C16	C19	1.386340
C17	H41	1.083580
C17	C20	1.386355
C18	H44	1.091766
C18	H43	1.088957
C18	H42	1.092525
C19	H45	1.082176
C19	C20	1.384340
C20	H46	1.082055

Total SCF energy

	Value	Units
Total Energy	-852.10199425	Eh
Nuclear Repulsion	1652.67814358	Eh
Electronic Energy	-2504.78013782	Eh
One Electron Energy	-4438.96896643	Eh
Two Electron Energy	1934.18882861	Eh
Potential Energy	-1700.19026888	Eh
Kinetic Energy	848.08827463	Eh
Virial Ratio	2.00473267
Dispersion correction	-0.023336160	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.54052	-10.74918	-0.20866
y	2.37955	-2.84232	-0.46277
z	2.10806	-1.48059	0.62747
μ [Debye]			2.05149

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.10199425	Eh
Final Single Point Energy	-852.12533041
Nuclear Repulsion	1652.67814358	Eh
Dispersion correction	-0.023336160	Eh

Report data

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