cyclosulfamuron_CONF3_water

Title:	cyclosulfamuron_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428118
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H19N5O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
cyclosulfamuron_CONF3_water
S	-2.025278	2.319939	0.481365
O	-3.088406	-1.262716	-0.800701
O	-3.284327	2.381467	1.178658
O	-1.348308	3.532377	0.084600
O	-2.190143	-0.190260	2.125472
O	3.758286	-2.526885	0.124682
O	3.235066	2.078002	-0.088786
N	-2.273179	1.362642	-0.848510
N	-0.874737	1.520877	1.395152
N	0.016094	-0.583123	1.868309
N	1.895217	-1.555562	1.025306
N	1.631384	0.786909	0.910727
C	-1.414886	-2.823711	-0.253042
C	-2.292744	-4.050369	-0.389646
C	-2.172476	-3.396629	0.927044
C	-1.900808	-1.551563	-0.820032
C	-0.910577	-0.611954	-1.413838
C	-1.142594	0.776381	-1.467868
C	0.257498	-1.112503	-1.990093
C	-0.222703	1.607080	-2.094775
C	1.178630	-0.278016	-2.599044
C	0.934837	1.084881	-2.650032
C	-1.095494	0.223902	1.815560
C	1.236100	-0.432119	1.230656
C	3.057266	-1.438914	0.396116
C	2.796169	0.886624	0.276045
C	3.578999	-0.218084	-0.010787
C	3.211477	-3.801081	0.455647
C	2.462847	3.233586	0.227663
H	-0.347317	-2.992328	-0.249813
H	-3.216612	-3.928960	-0.940056
H	-1.778731	-4.986335	-0.559739
H	-1.567977	-3.869997	1.689462
H	-3.009815	-2.822153	1.298326
H	0.444233	-2.177414	-1.990464
H	-0.417680	2.667387	-2.164930
H	-3.058019	0.725655	-0.726256
H	2.072906	-0.693954	-3.041034
H	1.637603	1.747331	-3.136372
H	-0.187393	-1.531471	2.157191
H	4.523955	-0.136098	-0.527212
H	3.083622	-3.919694	1.530791
H	3.932597	-4.530407	0.097953
H	2.255866	-3.969955	-0.041103
H	3.038706	4.080001	-0.135270
H	2.314705	3.339225	1.302200
H	1.496668	3.226420	-0.277430
H	0.104070	1.746475	1.161252

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	N9	1.672499
S1	N8	1.657239
S1	O4	1.444201
S1	O3	1.440558
O2	C16	1.222373
O5	C23	1.210716
O6	C28	1.425522
O6	C25	1.322417
O7	C29	1.425425
O7	C26	1.321028
N8	C18	1.416167
N8	H37	1.018171
N9	C23	1.381166
N9	H48	1.031342
N10	C24	1.384853
N10	C23	1.374663
N10	H40	1.012039
N11	C25	1.326591
N11	C24	1.318608
N12	C26	1.330221
N12	C24	1.320846
C13	C15	1.514853
C13	C14	1.514591
C13	C16	1.475113
C13	H30	1.080808
C14	C15	1.474962
C14	H31	1.082231
C14	H32	1.081283
C15	H33	1.082025
C15	H34	1.081207
C16	C17	1.488633
C17	C18	1.408625
C17	C19	1.395356
C18	C20	1.388983
C19	C21	1.384079
C19	H35	1.081159
C20	C22	1.385966
C20	H36	1.080365
C21	C22	1.385469
C21	H38	1.080782
C22	H39	1.081317
C25	C27	1.388597
C26	C27	1.384007
C27	H41	1.079981
C28	H44	1.090170
C28	H42	1.089197
C28	H43	1.086221
C29	H47	1.090262
C29	H46	1.089833
C29	H45	1.086164

Solvation input


CPCM Dielectric	-0.05194873Eh
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	-1782.72555432	Eh
Nuclear Repulsion	3374.47236898	Eh
Electronic Energy	-5157.19792330	Eh
One Electron Energy	-9152.82015501	Eh
Two Electron Energy	3995.62223171	Eh
Potential Energy	-3558.87690039	Eh
Kinetic Energy	1776.15134606	Eh
Virial Ratio	2.00370138
Dispersion correction	-0.037158510	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.80273	-5.98903	4.81370
y	-16.86399	13.89859	-2.96540
z	-4.78970	3.36916	-1.42054
μ [Debye]			14.81746

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.72555432	Eh
Final Single Point Energy	-1782.76271283
CPCM Dielectric	-0.05194873	Eh
Nuclear Repulsion	3374.47236898	Eh
Dispersion correction	-0.037158510	Eh

Report data

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