butralin_CONF22_gas

Title:	butralin_CONF22_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378584
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H21N3O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
butralin_CONF22_gas
O	-0.471165	3.539964	0.515492
O	0.424860	-3.135512	-0.756483
O	1.340722	2.701258	1.255547
O	1.213407	-2.579614	1.157159
N	1.930617	0.204247	0.630783
N	0.235331	2.593370	0.755866
N	0.592199	-2.354044	0.149181
C	-3.718297	-0.121523	-0.513667
C	-2.230902	0.006837	-0.213267
C	-4.352016	-1.095736	0.488215
C	-3.906724	-0.655368	-1.939218
C	-4.439060	1.220946	-0.402076
C	3.002117	-0.476943	-0.092621
C	0.605081	0.140946	0.391090
C	-1.622443	1.185838	0.159807
C	-1.405058	-1.113757	-0.275633
C	-0.259685	1.268431	0.440096
C	-0.069390	-1.057004	0.047568
C	3.596355	0.494626	-1.120241
C	4.036349	-0.991269	0.897802
C	4.697776	-0.114050	-1.977559
H	2.595726	-1.317766	-0.654879
H	-5.420187	-1.203653	0.291378
H	-3.911305	-2.092007	0.431534
H	-4.234304	-0.740065	1.512588
H	-4.968899	-0.757814	-2.168599
H	-3.468886	0.020594	-2.674697
H	-3.451230	-1.636655	-2.079165
H	-5.498036	1.089465	-0.626715
H	-4.374624	1.641913	0.602813
H	-4.049654	1.957845	-1.106627
H	-2.200080	2.094602	0.231121
H	-1.822014	-2.077772	-0.536988
H	2.214212	1.091960	1.019214
H	3.980904	1.377737	-0.599643
H	2.788427	0.847522	-1.766840
H	4.804146	-1.578302	0.396098
H	4.532170	-0.160887	1.405333
H	3.571666	-1.621675	1.651702
H	4.361942	-1.028875	-2.468847
H	5.004826	0.580936	-2.758343
H	5.585197	-0.357756	-1.394545

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	N6	1.205386
O2	N7	1.207858
O3	N6	1.217871
O4	N7	1.205322
N5	H34	1.009623
N5	C14	1.348520
N5	C13	1.461316
N6	C17	1.449212
N7	C18	1.459568
C8	C9	1.522846
C8	C12	1.527801
C8	C11	1.533848
C8	C10	1.534424
C9	C15	1.378205
C9	C16	1.393427
C10	H25	1.090733
C10	H23	1.091504
C10	H24	1.090869
C11	H28	1.090864
C11	H26	1.091479
C11	H27	1.090668
C12	H31	1.091352
C12	H29	1.090495
C12	H30	1.091406
C13	H22	1.090078
C13	C20	1.521547
C13	C19	1.533971
C14	C17	1.421775
C14	C18	1.417040
C15	H32	1.079167
C15	C17	1.393733
C16	C18	1.375387
C16	H33	1.082351
C19	H35	1.094891
C19	C21	1.522698
C19	H36	1.093331
C20	H38	1.092227
C20	H37	1.088957
C20	H39	1.087064
C21	H41	1.089453
C21	H42	1.089410
C21	H40	1.091354

Total SCF energy

	Value	Units
Total Energy	-1011.21261673	Eh
Nuclear Repulsion	1802.81557754	Eh
Electronic Energy	-2814.02819427	Eh
One Electron Energy	-4956.78390185	Eh
Two Electron Energy	2142.75570758	Eh
Potential Energy	-2018.24830021	Eh
Kinetic Energy	1007.03568349	Eh
Virial Ratio	2.00414775
Dispersion correction	-0.020982402	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.79060	3.17913	-0.61147
y	-3.28750	3.16331	-0.12419
z	-10.25472	9.62499	-0.62973
μ [Debye]			2.25328

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1011.21261673	Eh
Final Single Point Energy	-1011.23359913
Nuclear Repulsion	1802.81557754	Eh
Dispersion correction	-0.020982402	Eh

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