ethaboxam_CONF261_water

Title:	ethaboxam_CONF261_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396941
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_CONF261_water
S	-2.127306	1.311295	-0.030702
S	3.559256	-1.002594	1.592369
O	0.575127	1.105044	-0.894508
N	0.972720	-1.085396	-0.625019
N	-3.357427	-0.920648	0.331013
N	-4.689217	0.958104	0.694507
N	2.736521	0.102987	-3.304110
C	-2.081313	-1.245872	0.010089
C	-1.240933	-0.181863	-0.214750
C	-1.746011	-2.702478	-0.046719
C	2.375545	-0.946128	-0.933769
C	-3.532606	0.380270	0.359147
C	0.151250	-0.011669	-0.596332
C	3.178632	-0.215378	0.108665
C	-1.268549	-3.240309	1.301841
C	-4.974407	2.362689	0.477154
C	3.674231	1.052781	0.084595
C	-5.282818	2.710801	-0.968677
C	4.371087	1.392178	1.274831
C	2.567052	-0.329665	-2.251593
C	4.382893	0.377755	2.180361
H	-2.648027	-3.237632	-0.345157
H	-1.010312	-2.909206	-0.824924
H	2.760904	-1.964326	-1.036885
H	0.670861	-1.994430	-0.315437
H	-0.348893	-2.755129	1.630753
H	-1.075075	-4.310521	1.235664
H	-2.020951	-3.084316	2.074485
H	-5.479048	0.332656	0.765514
H	-5.820341	2.619443	1.111829
H	-4.134492	2.955040	0.847906
H	3.554394	1.726502	-0.752154
H	-4.453288	2.467361	-1.633322
H	-6.166354	2.176622	-1.318097
H	-5.478386	3.779342	-1.060110
H	4.836861	2.351491	1.447467
H	4.833004	0.366479	3.161212

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	1.746153
S1	C12	1.730219
S2	C14	1.722197
S2	C21	1.711571
O3	C13	1.231109
N4	C13	1.352230
N4	H25	1.006629
N4	C11	1.443136
N5	C12	1.312961
N5	C8	1.355445
N6	C16	1.449633
N6	C12	1.335705
N6	H29	1.009980
N7	C20	1.150521
C8	C10	1.495779
C8	C9	1.374375
C9	C13	1.453528
C10	H22	1.090453
C10	C15	1.528348
C10	H23	1.090684
C11	C20	1.467434
C11	H24	1.093555
C11	C14	1.505195
C14	C17	1.361773
C15	H27	1.089571
C15	H28	1.089689
C15	H26	1.090573
C16	H31	1.092609
C16	H30	1.088274
C16	C18	1.518791
C17	C19	1.420373
C17	H32	1.080930
C18	H33	1.090475
C18	H35	1.090132
C18	H34	1.089990
C19	C21	1.359845
C19	H36	1.080292
C21	H37	1.079257

Solvation input


CPCM Dielectric	-0.05287346Eh
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	-1633.85177582	Eh
Nuclear Repulsion	1904.14273693	Eh
Electronic Energy	-3537.99451274	Eh
One Electron Energy	-6023.05635784	Eh
Two Electron Energy	2485.06184510	Eh
Potential Energy	-3262.71774404	Eh
Kinetic Energy	1628.86596822	Eh
Virial Ratio	2.00306091
Dispersion correction	-0.017234569	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.69924	17.93854	-1.76070
y	-1.65254	0.06641	-1.58613
z	4.15960	-1.83909	2.32050
μ [Debye]			8.43043

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.85177582	Eh
Final Single Point Energy	-1633.86901039
CPCM Dielectric	-0.05287346	Eh
Nuclear Repulsion	1904.14273693	Eh
Dispersion correction	-0.017234569	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License