cyclosulfamuron_CONF6_gas

Title:	cyclosulfamuron_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/226516
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H19N5O6S
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

48
cyclosulfamuron_CONF6_gas
S	-2.153015	2.299855	0.460858
O	-3.134163	-1.431003	-0.764785
O	-3.388259	2.393886	1.177714
O	-1.452485	3.462361	-0.028096
O	-2.209128	-0.247786	2.103236
O	3.099955	2.114804	-0.281405
O	3.887885	-2.406988	0.405632
N	-2.423072	1.255805	-0.813170
N	-0.969506	1.526077	1.376816
N	0.020298	-0.523561	1.905262
N	1.567105	0.840834	0.833499
N	1.951296	-1.465467	1.160278
C	-1.379945	-2.872720	-0.152268
C	-2.167457	-4.155868	-0.311125
C	-2.149024	-3.476481	1.000123
C	-1.938785	-1.641938	-0.763327
C	-0.998679	-0.668390	-1.387495
C	-1.302052	0.704303	-1.464591
C	0.172606	-1.130287	-1.986341
C	-0.443868	1.555037	-2.154994
C	1.033809	-0.274718	-2.648714
C	0.716319	1.071304	-2.734814
C	-1.145349	0.234024	1.816488
C	1.229530	-0.361478	1.267506
C	2.725335	0.942130	0.191127
C	3.115288	-1.342193	0.540055
C	3.569424	-0.142087	0.008172
C	2.287013	3.253001	-0.027068
C	3.452886	-3.634999	0.964496
H	-0.302016	-2.960034	-0.105432
H	-3.072805	-4.097551	-0.900501
H	-1.596429	-5.065266	-0.441853
H	-1.560238	-3.910214	1.798154
H	-3.033502	-2.945031	1.322480
H	0.404311	-2.186431	-1.955532
H	-0.699036	2.600604	-2.244689
H	-3.167982	0.591258	-0.617533
H	1.935712	-0.657887	-3.105187
H	1.367731	1.750532	-3.268489
H	-0.152802	-1.467165	2.219786
H	4.518478	-0.055680	-0.498100
H	2.184807	3.443541	1.042189
H	1.294029	3.156730	-0.465868
H	2.802675	4.089850	-0.490054
H	2.522346	-3.980267	0.511808
H	3.307015	-3.561638	2.042527
H	4.243695	-4.349932	0.753720
H	-0.009793	1.782217	1.125004

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	1.684757
S1	N8	1.669167
S1	O4	1.442650
S1	O3	1.431276
O2	C16	1.213847
O5	C23	1.202494
O6	C28	1.421638
O6	C25	1.318632
O7	C29	1.417591
O7	C26	1.322408
N8	C18	1.408968
N8	H37	1.017245
N9	C23	1.376093
N9	H48	1.024727
N10	C23	1.393036
N10	C24	1.376679
N10	H40	1.009593
N11	C25	1.328307
N11	C24	1.322072
N12	C26	1.324670
N12	C24	1.323343
C13	C14	1.513895
C13	C15	1.511296
C13	C16	1.483415
C13	H30	1.082473
C14	C15	1.476915
C14	H31	1.081859
C14	H32	1.081743
C15	H33	1.082426
C15	H34	1.081043
C16	C17	1.490363
C17	C18	1.407929
C17	C19	1.394229
C18	C20	1.391720
C19	C21	1.382898
C19	H35	1.081701
C20	C22	1.384277
C20	H36	1.079984
C21	C22	1.385636
C21	H38	1.081025
C22	H39	1.081895
C25	C27	1.386176
C26	C27	1.389026
C27	H41	1.079111
C28	H42	1.090900
C28	H43	1.089876
C28	H44	1.086545
C29	H45	1.090890
C29	H46	1.090326
C29	H47	1.086708

Total SCF energy

	Value	Units
Total Energy	-1782.70014114	Eh
Nuclear Repulsion	3360.55369316	Eh
Electronic Energy	-5143.25383430	Eh
One Electron Energy	-9124.50374565	Eh
Two Electron Energy	3981.24991135	Eh
Potential Energy	-3558.89840392	Eh
Kinetic Energy	1776.19826277	Eh
Virial Ratio	2.00366056
Dispersion correction	-0.036455369	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.41274	-8.37428	3.03847
y	-16.60947	14.79010	-1.81936
z	-3.94210	3.23960	-0.70250
μ [Debye]			9.17722

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.70014114	Eh
Nuclear Repulsion	3360.55369316	Eh
Dispersion correction	-0.036455369	Eh

Report data

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