ethaboxam_CONF199_water

Title:	ethaboxam_CONF199_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396961
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_CONF199_water
S	-2.640626	-0.912113	-1.215884
S	3.250407	-1.445909	1.410318
O	0.073079	-1.826945	-1.547032
N	1.177705	0.054628	-0.959343
N	-2.896144	1.150583	0.301562
N	-4.925450	0.267546	-0.464359
N	3.692080	0.575874	-3.177527
C	-1.561471	0.961759	0.149364
C	-1.204644	-0.095788	-0.651442
C	-0.645827	1.871993	0.910314
C	2.497974	-0.504866	-1.113580
C	-3.592888	0.266682	-0.372777
C	0.052654	-0.692611	-1.073193
C	3.330601	-0.310300	0.120632
C	0.026668	1.180717	2.094822
C	-5.775136	1.105545	0.361726
C	4.128995	0.746316	0.440156
C	-6.095109	0.492053	1.713272
C	4.685748	0.635303	1.741825
C	3.175768	0.093625	-2.269319
C	4.292765	-0.498720	2.382391
H	0.104533	2.318692	0.253909
H	-1.241509	2.708092	1.274711
H	2.391864	-1.568682	-1.341727
H	1.137964	0.987454	-0.578951
H	0.652584	1.887919	2.638582
H	0.660788	0.350460	1.782991
H	-0.716342	0.788315	2.789050
H	-5.370288	-0.518636	-0.912474
H	-5.294310	2.073825	0.482291
H	-6.693579	1.278820	-0.197285
H	4.316306	1.577246	-0.226642
H	-6.735639	1.163583	2.285671
H	-6.622653	-0.455608	1.599660
H	-5.190962	0.311475	2.294929
H	5.350913	1.366350	2.177462
H	4.569027	-0.835019	3.370292

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	C12	1.734125
S1	C9	1.745573
S2	C21	1.711316
S2	C14	1.720270
O3	C13	1.229493
N4	C13	1.355385
N4	C11	1.442197
N4	H25	1.008187
N5	C8	1.356529
N5	C12	1.312047
N6	C12	1.335706
N6	H29	1.008350
N6	C16	1.451422
N7	C20	1.150645
C8	C10	1.498658
C8	C9	1.373689
C9	C13	1.454259
C10	H23	1.089350
C10	C15	1.527472
C10	H22	1.092450
C11	C20	1.467423
C11	H24	1.093167
C11	C14	1.501467
C14	C17	1.362338
C15	H28	1.089952
C15	H27	1.090263
C15	H26	1.089762
C16	H30	1.087794
C16	H31	1.089062
C16	C18	1.518365
C17	C19	1.420084
C17	H32	1.081735
C18	H35	1.090145
C18	H34	1.090537
C18	H33	1.090354
C19	H36	1.080117
C19	C21	1.360430
C21	H37	1.079521

Solvation input


CPCM Dielectric	-0.04481773Eh
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	-1633.84948715	Eh
Nuclear Repulsion	1893.71695985	Eh
Electronic Energy	-3527.56644700	Eh
One Electron Energy	-6001.18211231	Eh
Two Electron Energy	2473.61566531	Eh
Potential Energy	-3262.70978753	Eh
Kinetic Energy	1628.86030039	Eh
Virial Ratio	2.00306299
Dispersion correction	-0.018122648	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.57657	15.84502	-1.73155
y	12.63344	-11.37156	1.26188
z	16.90433	-14.21391	2.69042
μ [Debye]			8.74207

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.84948715	Eh
Final Single Point Energy	-1633.8676098
CPCM Dielectric	-0.04481773	Eh
Nuclear Repulsion	1893.71695985	Eh
Dispersion correction	-0.018122648	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License