cumyluron_CONF22_gas

Title:	cumyluron_CONF22_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379637
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H19ClN2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
cumyluron_CONF22_gas
Cl	-2.015476	1.201579	0.689273
O	1.539915	-2.811265	1.503071
N	2.598921	-1.072898	0.520327
N	0.280357	-1.120778	0.653974
C	2.713558	-0.102912	-0.566502
C	1.997474	1.197059	-0.200878
C	2.225676	-0.707087	-1.888213
C	4.206189	0.223010	-0.698033
C	1.312783	1.957936	-1.142969
C	2.063189	1.674003	1.108581
C	1.462970	-1.742687	0.927909
C	-0.966262	-1.636514	1.167362
C	0.716705	3.161574	-0.791494
C	1.466542	2.872818	1.461393
C	0.790748	3.624734	0.510635
C	-2.084984	-1.459165	0.175721
C	-2.636687	-0.211709	-0.104888
C	-2.607753	-2.554429	-0.503719
C	-3.671816	-0.054376	-1.012107
C	-3.642425	-2.418897	-1.415586
C	-4.176793	-1.165465	-1.667862
H	2.750622	-1.645525	-2.069088
H	2.432616	-0.054183	-2.736335
H	4.363410	0.974942	-1.470005
H	4.776921	-0.666532	-0.976590
H	4.608703	0.613912	0.236651
H	3.418464	-1.640510	0.669266
H	1.225835	1.617172	-2.165417
H	2.573780	1.086754	1.861162
H	0.294306	-0.136681	0.438552
H	-1.230641	-1.157684	2.116226
H	-0.828417	-2.694589	1.378562
H	0.183601	3.731222	-1.541203
H	1.524136	3.217975	2.485434
H	0.319595	4.558933	0.786276
H	-2.190561	-3.534143	-0.306707
H	-4.077539	0.929728	-1.201747
H	-4.030196	-3.289934	-1.926180
H	-4.986832	-1.046231	-2.374750
H	1.157275	-0.920068	-1.871726

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C17	1.736081
O2	C11	1.215973
N3	C5	1.461236
N3	H27	1.007977
N3	C11	1.380263
N4	C12	1.443471
N4	H30	1.007496
N4	C11	1.363959
C5	C8	1.533451
C5	C7	1.532963
C5	C6	1.528523
C6	C9	1.391140
C6	C10	1.395162
C7	H40	1.089547
C7	H22	1.090390
C7	H23	1.090146
C8	H26	1.090163
C8	H24	1.089064
C8	H25	1.092984
C9	H28	1.081240
C9	C13	1.388376
C10	H29	1.082563
C10	C14	1.384782
C12	C16	1.505438
C12	H32	1.087718
C12	H31	1.095225
C13	H33	1.082018
C13	C15	1.384030
C14	H34	1.082179
C14	C15	1.387810
C15	H35	1.081985
C16	C18	1.390874
C16	C17	1.392575
C17	C19	1.385385
C18	C20	1.385791
C18	H36	1.082914
C19	H37	1.081219
C19	C21	1.385473
C20	C21	1.385743
C20	H38	1.081563
C21	H39	1.081698

Total SCF energy

	Value	Units
Total Energy	-1304.29562219	Eh
Nuclear Repulsion	1837.76251144	Eh
Electronic Energy	-3142.05813364	Eh
One Electron Energy	-5432.94271325	Eh
Two Electron Energy	2290.88457961	Eh
Potential Energy	-2604.17039810	Eh
Kinetic Energy	1299.87477591	Eh
Virial Ratio	2.00340098
Dispersion correction	-0.022495240	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.49204	-14.71992	-0.22788
y	-1.65102	2.57062	0.91960
z	-9.05313	7.94179	-1.11134
μ [Debye]			3.71196

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1304.29562219	Eh
Final Single Point Energy	-1304.31811743
Nuclear Repulsion	1837.76251144	Eh
Dispersion correction	-0.022495240	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License