ethaboxam_CONF92_water

Title:	ethaboxam_CONF92_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396926
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_CONF92_water
S	-1.920492	0.883479	0.599039
S	2.969335	1.915300	-0.502416
O	0.914312	-1.653295	-0.416983
N	0.923801	-0.019021	1.121501
N	-3.328879	-0.893131	-0.623027
N	-4.530758	0.993445	0.054901
N	3.075193	-2.495325	2.120527
C	-2.065646	-1.376730	-0.587790
C	-1.136423	-0.575776	0.036058
C	-1.807470	-2.699120	-1.234799
C	2.350415	-0.114582	1.302268
C	-3.413687	0.281382	-0.043962
C	0.285192	-0.808287	0.213489
C	3.134904	0.307004	0.089619
C	-1.435502	-2.550193	-2.708914
C	-4.608563	2.279432	0.718510
C	4.005794	-0.411835	-0.669818
C	-6.008496	2.846083	0.630935
C	4.552144	0.345630	-1.741144
C	2.755943	-1.460022	1.733062
C	4.076545	1.619041	-1.774689
H	-1.022130	-3.237625	-0.708074
H	-2.716221	-3.296374	-1.150876
H	2.595214	0.546227	2.138621
H	0.416376	0.486924	1.831368
H	-2.224631	-2.049121	-3.269585
H	-1.278765	-3.529831	-3.160300
H	-0.518811	-1.974704	-2.832857
H	-5.369676	0.588802	-0.335330
H	-4.317375	2.173281	1.768062
H	-3.901589	2.974904	0.256058
H	4.252541	-1.447813	-0.481333
H	-6.734917	2.190302	1.111336
H	-6.043125	3.809868	1.135889
H	-6.312406	2.999034	-0.404601
H	5.259063	-0.047086	-2.457495
H	4.315015	2.400992	-2.479662

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	1.749611
S1	C12	1.733667
S2	C14	1.721782
S2	C21	1.712414
O3	C13	1.227732
N4	H25	1.008648
N4	C11	1.441193
N4	C13	1.362075
N5	C8	1.353095
N5	C12	1.312246
N6	C16	1.449204
N6	H29	1.009851
N6	C12	1.328403
N7	C20	1.150609
C8	C9	1.376288
C8	C10	1.494654
C9	C13	1.451390
C10	H23	1.090680
C10	C15	1.527598
C10	H22	1.088203
C11	C20	1.469777
C11	C14	1.504552
C11	H24	1.093655
C14	C17	1.360854
C15	H27	1.089957
C15	H26	1.090023
C15	H28	1.089436
C16	H30	1.094357
C16	C18	1.512804
C16	H31	1.094237
C17	H32	1.081509
C17	C19	1.421264
C18	H35	1.089995
C18	H34	1.088604
C18	H33	1.090193
C19	H36	1.080333
C19	C21	1.359741
C21	H37	1.079492

Solvation input


CPCM Dielectric	-0.05086549Eh
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	-1633.85215908	Eh
Nuclear Repulsion	1900.49068697	Eh
Electronic Energy	-3534.34284605	Eh
One Electron Energy	-6015.98981848	Eh
Two Electron Energy	2481.64697243	Eh
Potential Energy	-3262.71474089	Eh
Kinetic Energy	1628.86258181	Eh
Virial Ratio	2.00306323
Dispersion correction	-0.016622549	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.18011	18.72050	-2.45961
y	2.11107	1.76259	3.87366
z	-7.36450	8.00154	0.63705
μ [Debye]			11.77507

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.85215908	Eh
Final Single Point Energy	-1633.86878163
CPCM Dielectric	-0.05086549	Eh
Nuclear Repulsion	1900.49068697	Eh
Dispersion correction	-0.016622549	Eh

Report data

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