cyclosulfamuron_CONF36_water

Title:	cyclosulfamuron_CONF36_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428115
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_CONF36_water
S	-1.599322	1.914076	0.410984
O	-4.125379	-1.034593	-0.310756
O	-2.329104	1.958834	1.656707
O	-1.118260	3.145565	-0.175535
O	-1.223564	-0.951362	1.128582
O	3.729101	2.860832	0.678992
O	5.514660	-1.227042	1.955701
N	-2.568406	1.100938	-0.632561
N	-0.216952	1.003485	0.548179
N	1.031201	-0.839778	1.198583
N	2.373379	1.033672	0.901620
N	3.267742	-1.045021	1.569042
C	-3.218284	-3.116162	-0.907165
C	-4.470788	-3.906795	-0.594213
C	-3.451462	-3.726280	0.457815
C	-3.329246	-1.650631	-1.009692
C	-2.447217	-0.931113	-1.964096
C	-2.079697	0.412446	-1.755673
C	-1.986853	-1.576279	-3.112340
C	-1.243708	1.051599	-2.663398
C	-1.168828	-0.932220	-4.022915
C	-0.786842	0.379363	-3.784847
C	-0.212708	-0.297900	0.976722
C	2.276941	-0.246014	1.219396
C	3.584276	1.578622	0.966186
C	4.471319	-0.489986	1.615386
C	4.703119	0.849722	1.326463
C	2.575898	3.625872	0.333932
C	5.323003	-2.605587	2.263897
H	-2.476157	-3.605318	-1.520702
H	-5.395068	-3.349199	-0.516350
H	-4.558263	-4.869780	-1.078452
H	-2.814552	-4.561488	0.715063
H	-3.662097	-3.043791	1.270258
H	-2.286238	-2.595924	-3.311798
H	-0.965885	2.085417	-2.514552
H	-3.325521	0.606038	-0.157469
H	-0.834038	-1.450353	-4.910556
H	-0.143832	0.894946	-4.485053
H	1.016370	-1.812951	1.474047
H	5.687294	1.291009	1.380937
H	1.850141	3.647729	1.147069
H	2.105820	3.256222	-0.577607
H	2.935085	4.635710	0.157763
H	6.307473	-2.986951	2.520021
H	4.936489	-3.159324	1.408983
H	4.655148	-2.740187	3.113888
H	0.694565	1.482720	0.491964

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	1.661007
S1	N8	1.639910
S1	O4	1.446371
S1	O3	1.444441
O2	C16	1.225497
O5	C23	1.213220
O6	C28	1.426264
O6	C25	1.321937
O7	C29	1.425519
O7	C26	1.321978
N8	C18	1.405076
N8	H37	1.021695
N9	C23	1.370135
N9	H48	1.031353
N10	C24	1.380166
N10	C23	1.374832
N10	H40	1.011517
N11	C25	1.329440
N11	C24	1.322073
N12	C26	1.326201
N12	C24	1.319981
C13	C14	1.513871
C13	C15	1.513204
C13	C16	1.473297
C13	H30	1.080025
C14	C15	1.475932
C14	H31	1.082252
C14	H32	1.081425
C15	H34	1.081768
C15	H33	1.081390
C16	C17	1.485452
C17	C18	1.408425
C17	C19	1.395220
C18	C20	1.389733
C19	C21	1.383157
C19	H35	1.081245
C20	C22	1.385018
C20	H36	1.080796
C21	C22	1.386665
C21	H38	1.080950
C22	H39	1.081469
C25	C27	1.383078
C26	C27	1.389973
C27	H41	1.079955
C28	H43	1.090192
C28	H42	1.090134
C28	H44	1.086197
C29	H46	1.089447
C29	H47	1.089326
C29	H45	1.086379

Solvation input


CPCM Dielectric	-0.04926960Eh
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	-1782.73262977	Eh
Nuclear Repulsion	3119.23170378	Eh
Electronic Energy	-4901.96433355	Eh
One Electron Energy	-8643.96639901	Eh
Two Electron Energy	3742.00206547	Eh
Potential Energy	-3558.87953163	Eh
Kinetic Energy	1776.14690187	Eh
Virial Ratio	2.00370787
Dispersion correction	-0.026340953	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.71786	-0.26293	3.45493
y	-15.22378	12.49007	-2.73370
z	-5.35733	3.47658	-1.88075
μ [Debye]			12.17595

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.73262977	Eh
Final Single Point Energy	-1782.75897072
CPCM Dielectric	-0.0492696	Eh
Nuclear Repulsion	3119.23170378	Eh
Dispersion correction	-0.026340953	Eh

Report data

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