cyclosulfamuron_CONF64_gas

Title:	cyclosulfamuron_CONF64_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428197
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_CONF64_gas
S	-0.885197	2.118995	-0.892842
O	-2.789539	-0.891924	0.620764
O	-0.921884	3.214138	0.044130
O	-0.522281	2.302515	-2.270731
O	-0.082917	-0.762424	-1.464732
O	2.894695	2.479168	3.035673
O	5.225063	-1.521652	2.683252
N	-2.344689	1.360886	-0.841459
N	0.191739	1.070941	-0.140495
N	1.583692	-0.777004	0.054080
N	2.220603	0.883247	1.550370
N	3.399784	-1.152699	1.367111
C	-2.413125	-2.919085	-0.511890
C	-3.159994	-3.861620	0.410597
C	-1.738244	-3.540019	0.676802
C	-2.764177	-1.478347	-0.445880
C	-3.102434	-0.791413	-1.717922
C	-2.851923	0.576692	-1.896512
C	-3.684406	-1.509478	-2.759667
C	-3.151418	1.179782	-3.110770
C	-3.994195	-0.903822	-3.963321
C	-3.709317	0.441256	-4.139393
C	0.508694	-0.177217	-0.591558
C	2.431801	-0.316407	1.032834
C	3.065075	1.289161	2.492883
C	4.232915	-0.734237	2.307800
C	4.121028	0.505279	2.927946
C	1.814718	3.289787	2.590888
C	5.364719	-2.783995	2.051319
H	-2.134422	-3.301278	-1.484359
H	-3.909486	-3.423296	1.056354
H	-3.416714	-4.836039	0.016950
H	-0.990930	-4.293704	0.468085
H	-1.512145	-2.888316	1.509776
H	-3.911195	-2.558507	-2.621068
H	-2.959822	2.234139	-3.243622
H	-2.577382	1.004867	0.082502
H	-4.452663	-1.476492	-4.757771
H	-3.939386	0.927569	-5.077907
H	1.795625	-1.703022	-0.285176
H	4.808559	0.833886	3.691835
H	1.896555	3.536188	1.531564
H	1.875966	4.204588	3.173526
H	0.848304	2.816774	2.769226
H	4.493508	-3.418407	2.216663
H	6.238736	-3.243398	2.505206
H	5.523099	-2.684006	0.977199
H	0.765175	1.462831	0.613307

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	1.680546
S1	N8	1.645444
S1	O3	1.441735
S1	O4	1.436651
O2	C16	1.217483
O5	C23	1.206194
O6	C28	1.421720
O6	C25	1.319002
O7	C29	1.418574
O7	C26	1.321115
N8	C18	1.409036
N8	H37	1.017153
N9	C23	1.364484
N9	H48	1.025000
N10	C23	1.390041
N10	C24	1.374554
N10	H40	1.008722
N11	C25	1.328996
N11	C24	1.323487
N12	C26	1.324430
N12	C24	1.322164
C13	C14	1.515641
C13	C15	1.501337
C13	C16	1.484359
C13	H30	1.081408
C14	C15	1.481778
C14	H31	1.082067
C14	H32	1.081830
C15	H33	1.081703
C15	H34	1.081519
C16	C17	1.484718
C17	C18	1.402270
C17	C19	1.392674
C18	C20	1.388466
C19	C21	1.382596
C19	H35	1.082176
C20	C22	1.383740
C20	H36	1.079827
C21	C22	1.386143
C21	H38	1.081339
C22	H39	1.081777
C25	C27	1.385203
C26	C27	1.390503
C27	H41	1.078985
C28	H42	1.090678
C28	H44	1.090643
C28	H43	1.086315
C29	H45	1.090333
C29	H47	1.090328
C29	H46	1.086725

Total SCF energy

	Value	Units
Total Energy	-1782.70526887	Eh
Nuclear Repulsion	3112.36236450	Eh
Electronic Energy	-4895.06763337	Eh
One Electron Energy	-8629.59708267	Eh
Two Electron Energy	3734.52944930	Eh
Potential Energy	-3558.91172534	Eh
Kinetic Energy	1776.20645647	Eh
Virial Ratio	2.00365882
Dispersion correction	-0.026536876	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.06287	1.78927	0.72639
y	-16.02870	14.18367	-1.84504
z	3.49234	-2.98703	0.50531
μ [Debye]			5.20116

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.70526887	Eh
Final Single Point Energy	-1782.73180575
Nuclear Repulsion	3112.3623645	Eh
Dispersion correction	-0.026536876	Eh

Report data

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