ethametsulfuron_CONF402_water

Title:	ethametsulfuron_CONF402_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428414
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H18N6O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
ethametsulfuron_CONF402_water
S	1.863497	-0.225151	-1.459157
O	1.897112	1.226034	-1.492266
O	2.216452	-0.977394	-2.643986
O	2.907518	2.309088	1.367510
O	0.983989	1.167452	1.442753
O	-2.846704	2.395670	-0.102965
O	0.568247	-2.836960	-0.969307
N	0.300869	-0.581983	-1.026636
N	-1.443148	-1.982509	-0.407113
N	-3.565134	-1.493925	0.228761
N	-2.070254	0.253029	-0.282449
N	-4.270257	0.768090	0.369874
N	-5.698341	-0.926546	0.870721
C	2.875408	-0.780023	-0.116137
C	3.011006	0.005242	1.029221
C	3.601536	-1.949638	-0.274813
C	3.893129	-0.404146	2.018091
C	4.462860	-2.356252	0.733241
C	4.608454	-1.585096	1.874153
C	2.177013	1.218696	1.281755
C	-0.134951	-1.860469	-0.816351
C	-2.395734	-1.027122	-0.144903
C	-4.485554	-0.552983	0.482162
C	-3.059348	1.099666	-0.008518
C	-1.558756	2.901395	-0.493295
C	2.219952	3.536822	1.638756
C	-1.348475	2.865329	-1.988399
C	-6.153034	-2.280016	1.073645
H	3.511845	-2.540902	-1.173996
H	-0.342641	0.186905	-0.783119
H	4.014204	0.190877	2.913230
H	5.024465	-3.272233	0.616554
H	5.284971	-1.896631	2.657811
H	-1.561888	3.930921	-0.139858
H	-0.771408	2.373469	0.044409
H	-6.354017	-0.183638	1.053084
H	2.985468	4.305592	1.661530
H	1.502293	3.765374	0.851157
H	1.710031	3.501613	2.600186
H	-2.132404	3.415443	-2.508364
H	-0.397946	3.345044	-2.221695
H	-1.316940	1.852986	-2.388215
H	-5.360231	-2.983586	0.847547
H	-7.002699	-2.498666	0.428147
H	-6.461868	-2.429041	2.107647
H	-1.745674	-2.938160	-0.270083

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	C14	1.770748
S1	N8	1.660184
S1	O2	1.451952
S1	O3	1.447158
O4	C26	1.433057
O4	C20	1.315274
O5	C20	1.204928
O6	C25	1.437681
O6	C24	1.316725
O7	C21	1.213020
N8	C21	1.366999
N8	H30	1.031792
N9	C21	1.376135
N9	C22	1.374387
N9	H46	1.011715
N10	C23	1.340432
N10	C22	1.313403
N11	C24	1.330466
N11	C22	1.328022
N12	C23	1.343203
N12	C24	1.311268
N13	C28	1.442153
N13	C23	1.327170
N13	H36	1.007512
C14	C15	1.395304
C14	C16	1.385799
C15	C20	1.493917
C15	C17	1.386940
C16	C18	1.386862
C16	H29	1.079892
C17	C19	1.388183
C17	H31	1.081659
C18	C19	1.384760
C18	H32	1.080758
C19	H33	1.081133
C25	C27	1.510250
C25	H35	1.089839
C25	H34	1.088509
C26	H38	1.089763
C26	H39	1.088856
C26	H37	1.085145
C27	H41	1.089981
C27	H40	1.089740
C27	H42	1.088892
C28	H45	1.089379
C28	H44	1.089223
C28	H43	1.083821

Solvation input


CPCM Dielectric	-0.05329752Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
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	-1760.72927546	Eh
Nuclear Repulsion	3038.84808610	Eh
Electronic Energy	-4799.57736156	Eh
One Electron Energy	-8456.37961388	Eh
Two Electron Energy	3656.80225232	Eh
Potential Energy	-3515.10123195	Eh
Kinetic Energy	1754.37195649	Eh
Virial Ratio	2.00362370
Dispersion correction	-0.026391666	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.89206	7.96711	-0.92495
y	8.32019	-8.13298	0.18722
z	6.19055	-3.33335	2.85720
μ [Debye]			7.64832

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.72927546	Eh
Final Single Point Energy	-1760.75566713
CPCM Dielectric	-0.05329752	Eh
Nuclear Repulsion	3038.8480861	Eh
Dispersion correction	-0.026391666	Eh

Report data

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