cyclosulfamuron_CONF73_gas

Title:	cyclosulfamuron_CONF73_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428191
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_CONF73_gas
S	-0.898132	2.111511	-0.898670
O	-2.827527	-0.892387	0.596652
O	-0.950345	3.203875	0.040836
O	-0.515659	2.299097	-2.270749
O	-0.084909	-0.769789	-1.461981
O	2.844761	2.482386	3.061436
O	5.214071	-1.494631	2.703838
N	-2.357201	1.352074	-0.869108
N	0.171954	1.064029	-0.134948
N	1.573206	-0.776342	0.066026
N	2.190611	0.884876	1.569123
N	3.388887	-1.139441	1.383578
C	-2.434427	-2.925948	-0.518665
C	-3.198963	-3.863629	0.393961
C	-1.782597	-3.541324	0.685442
C	-2.785359	-1.484756	-0.466148
C	-3.101301	-0.804287	-1.747478
C	-2.846751	0.562642	-1.928801
C	-3.664663	-1.527522	-2.795688
C	-3.124492	1.159681	-3.151178
C	-3.952295	-0.928168	-4.007921
C	-3.663949	0.415829	-4.185861
C	0.498382	-0.181896	-0.584946
C	2.414188	-0.311216	1.048760
C	3.028277	1.295894	2.515336
C	4.215496	-0.715800	2.327723
C	4.090126	0.520656	2.951346
C	1.758424	3.283890	2.615783
C	5.368440	-2.753390	2.068465
H	-2.137475	-3.312999	-1.483771
H	-3.960412	-3.421885	1.023194
H	-3.448512	-4.839856	0.000219
H	-1.031819	-4.296079	0.494087
H	-1.571773	-2.885618	1.519262
H	-3.893932	-2.575782	-2.655764
H	-2.929966	2.213165	-3.286047
H	-2.605374	1.000762	0.052564
H	-4.396327	-1.504822	-4.807634
H	-3.877291	0.897386	-5.130725
H	1.793498	-1.699862	-0.274630
H	4.772223	0.853319	3.718332
H	0.796277	2.799148	2.785533
H	1.843460	3.537714	1.558468
H	1.806412	4.195552	3.204434
H	4.505918	-3.399126	2.234684
H	6.249373	-3.202427	2.519038
H	5.522597	-2.648784	0.994328
H	0.737660	1.457557	0.623785

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	1.680944
S1	N8	1.645145
S1	O3	1.441755
S1	O4	1.436689
O2	C16	1.217466
O5	C23	1.206249
O6	C28	1.421669
O6	C25	1.318964
O7	C29	1.418451
O7	C26	1.321057
N8	C18	1.409188
N8	H37	1.017098
N9	C23	1.364325
N9	H48	1.024970
N10	C23	1.390100
N10	C24	1.374540
N10	H40	1.008694
N11	C25	1.328886
N11	C24	1.323405
N12	C26	1.324449
N12	C24	1.322157
C13	C14	1.515469
C13	C15	1.501147
C13	C16	1.484232
C13	H30	1.081397
C14	C15	1.481531
C14	H31	1.082070
C14	H32	1.081816
C15	H33	1.081637
C15	H34	1.081505
C16	C17	1.484811
C17	C18	1.402201
C17	C19	1.392548
C18	C20	1.388453
C19	C21	1.382558
C19	H35	1.082124
C20	C22	1.383799
C20	H36	1.079749
C21	C22	1.386050
C21	H38	1.081312
C22	H39	1.081749
C25	C27	1.385143
C26	C27	1.390484
C27	H41	1.078976
C28	H43	1.090675
C28	H42	1.090650
C28	H44	1.086251
C29	H45	1.090205
C29	H47	1.090173
C29	H46	1.086597

Total SCF energy

	Value	Units
Total Energy	-1782.70529519	Eh
Nuclear Repulsion	3111.53580345	Eh
Electronic Energy	-4894.24109864	Eh
One Electron Energy	-8627.94593926	Eh
Two Electron Energy	3733.70484062	Eh
Potential Energy	-3558.91533908	Eh
Kinetic Energy	1776.21004389	Eh
Virial Ratio	2.00365680
Dispersion correction	-0.026504835	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.07560	1.80597	0.73037
y	-16.01466	14.16926	-1.84540
z	3.49229	-2.98601	0.50628
μ [Debye]			5.20620

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.70529519	Eh
Final Single Point Energy	-1782.73180002
Nuclear Repulsion	3111.53580345	Eh
Dispersion correction	-0.026504835	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License