ethaboxam_CONF77_water

Title:	ethaboxam_CONF77_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396930
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_CONF77_water
S	-2.018235	0.924742	0.504279
S	3.509579	2.071030	0.052664
O	0.818640	-1.624344	-0.553705
N	0.843644	0.012993	0.972369
N	-3.308004	-0.566512	-1.142878
N	-4.569488	1.196189	-0.277803
N	2.932660	-2.576854	1.861045
C	-2.052298	-1.069662	-1.091653
C	-1.180822	-0.413437	-0.251167
C	-1.768209	-2.292950	-1.903293
C	2.258480	-0.131419	1.220785
C	-3.447634	0.481909	-0.368830
C	0.212138	-0.723961	0.022287
C	3.144210	0.389464	0.120876
C	-1.900532	-3.568787	-1.073860
C	-4.803844	2.208485	0.733594
C	3.717661	-0.279265	-0.918086
C	-5.157998	1.643303	2.097824
C	4.456867	0.575589	-1.778162
C	2.613165	-1.517386	1.546254
C	4.428018	1.874228	-1.375854
H	-2.485920	-2.321975	-2.723564
H	-0.776918	-2.240123	-2.347672
H	2.457006	0.430328	2.137810
H	0.394090	0.766971	1.466932
H	-1.735422	-4.445889	-1.699472
H	-2.895492	-3.655704	-0.636921
H	-1.174146	-3.596567	-0.262254
H	-5.378625	0.789846	-0.726146
H	-3.925151	2.854828	0.796183
H	-5.610759	2.841583	0.369771
H	3.624952	-1.345158	-1.069300
H	-4.366524	1.007035	2.494946
H	-5.315559	2.457482	2.805288
H	-6.075306	1.056890	2.050799
H	4.983697	0.236027	-2.657738
H	4.901147	2.725851	-1.840841

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	1.750052
S1	C12	1.732513
S2	C14	1.722153
S2	C21	1.709656
O3	C13	1.228943
N4	H25	1.007559
N4	C11	1.443720
N4	C13	1.358145
N5	C8	1.353729
N5	C12	1.310661
N6	C16	1.450031
N6	H29	1.010361
N6	C12	1.333056
N7	C20	1.150497
C8	C9	1.377141
C8	C10	1.495292
C9	C13	1.453114
C10	H22	1.090319
C10	C15	1.527491
C10	H23	1.087622
C11	C20	1.467186
C11	H24	1.093575
C11	C14	1.505203
C14	C17	1.362162
C15	H27	1.090145
C15	H26	1.089936
C15	H28	1.089547
C16	H31	1.088252
C16	H30	1.092602
C16	C18	1.518545
C17	H32	1.080550
C17	C19	1.420187
C18	H35	1.089746
C18	H33	1.090401
C18	H34	1.090054
C19	C21	1.359834
C19	H36	1.080049
C21	H37	1.079503

Solvation input


CPCM Dielectric	-0.04966132Eh
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	-1633.85021843	Eh
Nuclear Repulsion	1899.89435122	Eh
Electronic Energy	-3533.74456965	Eh
One Electron Energy	-6014.59595112	Eh
Two Electron Energy	2480.85138147	Eh
Potential Energy	-3262.72014904	Eh
Kinetic Energy	1628.86993061	Eh
Virial Ratio	2.00305751
Dispersion correction	-0.017001549	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.33859	18.91188	-2.42670
y	-2.71743	6.65108	3.93365
z	-1.30806	2.00437	0.69631
μ [Debye]			11.88065

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.85021843	Eh
Final Single Point Energy	-1633.86721998
CPCM Dielectric	-0.04966132	Eh
Nuclear Repulsion	1899.89435122	Eh
Dispersion correction	-0.017001549	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License