ethaboxam_CONF106_water

Title:	ethaboxam_CONF106_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396991
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H16N4OS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
ethaboxam_CONF106_water
S	-2.032443	1.193128	-0.443263
S	3.146515	-1.435405	-0.350366
O	0.866498	-0.804411	1.370671
N	0.937517	1.099546	0.206376
N	-3.300104	-0.918195	0.291277
N	-4.613388	0.603750	-0.889872
N	3.128665	1.106174	2.874997
C	-2.024672	-1.087466	0.710087
C	-1.156879	-0.061917	0.407619
C	-1.689248	-2.368498	1.403858
C	2.365623	1.210570	0.373495
C	-3.461926	0.220335	-0.338068
C	0.262232	0.030618	0.698954
C	3.199459	0.283798	-0.465925
C	-1.073742	-3.391141	0.450166
C	-4.878969	1.950334	-1.356628
C	4.102852	0.686455	-1.404098
C	-5.197917	2.930407	-0.241008
C	4.758203	-0.398289	-2.042580
C	2.753566	1.120476	1.786744
C	4.337768	-1.602182	-1.568576
H	-1.017802	-2.188433	2.240657
H	-2.613217	-2.773880	1.816911
H	2.631917	2.225201	0.067381
H	0.526039	1.751406	-0.442957
H	-0.138337	-3.032177	0.022077
H	-1.751199	-3.622486	-0.371782
H	-0.863079	-4.320586	0.979129
H	-5.411627	0.029820	-0.656957
H	-4.026270	2.294952	-1.946318
H	-5.714035	1.888740	-2.051726
H	4.292186	1.727996	-1.625595
H	-6.094856	2.625858	0.298462
H	-4.380639	3.011541	0.476262
H	-5.376592	3.921860	-0.656967
H	5.503374	-0.284400	-2.816293
H	4.661703	-2.584063	-1.880480

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C9	1.750928
S1	C12	1.732286
S2	C14	1.723896
S2	C21	1.711997
O3	C13	1.230290
N4	C11	1.442131
N4	H25	1.007903
N4	C13	1.356927
N5	C12	1.310920
N5	C8	1.353064
N6	C16	1.449718
N6	C12	1.333176
N6	H29	1.010362
N7	C20	1.151173
C8	C9	1.377063
C8	C10	1.494948
C9	C13	1.451659
C10	H22	1.087886
C10	C15	1.527801
C10	H23	1.090260
C11	C14	1.502935
C11	C20	1.468295
C11	H24	1.092746
C14	C17	1.363239
C15	H27	1.089985
C15	H26	1.089540
C15	H28	1.089976
C16	H30	1.092516
C16	H31	1.088251
C16	C18	1.518841
C17	H32	1.081534
C17	C19	1.419089
C18	H34	1.090414
C18	H33	1.090081
C18	H35	1.089920
C19	H36	1.080223
C19	C21	1.360442
C21	H37	1.079958

Solvation input


CPCM Dielectric	-0.05185260Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1633.85071772	Eh
Nuclear Repulsion	1917.34555718	Eh
Electronic Energy	-3551.19627489	Eh
One Electron Energy	-6049.73326220	Eh
Two Electron Energy	2498.53698730	Eh
Potential Energy	-3262.72742667	Eh
Kinetic Energy	1628.87670895	Eh
Virial Ratio	2.00305364
Dispersion correction	-0.016964295	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.74699	16.26496	-2.48203
y	0.59761	1.72561	2.32322
z	-6.34899	2.57719	-3.77180
μ [Debye]			12.90679

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.85071772	Eh
Final Single Point Energy	-1633.86768201
CPCM Dielectric	-0.0518526	Eh
Nuclear Repulsion	1917.34555718	Eh
Dispersion correction	-0.016964295	Eh

Report data

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