cyclosulfamuron_CONF13_gas

Title:	cyclosulfamuron_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428234
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_CONF13_gas
S	-2.020918	2.190846	0.432927
O	-3.657898	-1.265131	-0.876017
O	-3.203304	2.295494	1.235550
O	-1.364814	3.360528	-0.102610
O	-1.854452	-0.511792	1.767832
O	3.322181	2.642447	0.086224
O	4.603537	-1.801179	0.478505
N	-2.383931	1.131057	-0.795354
N	-0.769902	1.427234	1.257090
N	0.399992	-0.540471	1.691312
N	1.857836	1.095062	0.910714
N	2.501549	-1.168321	1.097621
C	-2.326188	-3.130985	-0.374162
C	-3.447933	-4.136974	-0.505935
C	-3.160621	-3.542827	0.815705
C	-2.549742	-1.764246	-0.899389
C	-1.388871	-1.007079	-1.445859
C	-1.361013	0.401776	-1.418868
C	-0.317599	-1.683910	-2.026090
C	-0.272306	1.075248	-1.967320
C	0.769380	-1.009832	-2.553205
C	0.786874	0.375186	-2.517940
C	-0.830317	0.096634	1.588492
C	1.636113	-0.175118	1.207102
C	3.054573	1.393464	0.416737
C	3.694034	-0.852398	0.616983
C	4.042349	0.438596	0.237228
C	2.331652	3.639481	0.297449
C	4.261005	-3.126338	0.850567
H	-1.316227	-3.515875	-0.398251
H	-4.334590	-3.807308	-1.030630
H	-3.161331	-5.162765	-0.695346
H	-2.663929	-4.145982	1.563517
H	-3.838896	-2.798498	1.208846
H	-0.339781	-2.763885	-2.083583
H	-0.266824	2.155596	-1.975810
H	-3.232036	0.595909	-0.619671
H	1.587896	-1.559486	-2.997153
H	1.623678	0.919884	-2.935307
H	0.320255	-1.521297	1.914688
H	5.016687	0.683000	-0.156870
H	1.429669	3.455626	-0.287015
H	2.781795	4.573114	-0.028243
H	2.058873	3.722283	1.350453
H	4.007432	-3.198382	1.908717
H	5.145041	-3.725545	0.648756
H	3.422660	-3.506701	0.265959
H	0.165023	1.810431	1.087421

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	1.681484
S1	N8	1.662410
S1	O4	1.444101
S1	O3	1.432896
O2	C16	1.215595
O5	C23	1.204657
O6	C28	1.421211
O6	C25	1.319398
O7	C29	1.418381
O7	C26	1.321574
N8	C18	1.402491
N8	H37	1.018101
N9	C23	1.372579
N9	H48	1.024555
N10	C23	1.389293
N10	C24	1.376930
N10	H40	1.009096
N11	C25	1.328622
N11	C24	1.323013
N12	C26	1.323949
N12	C24	1.321899
C13	C14	1.512511
C13	C15	1.510522
C13	C16	1.481153
C13	H30	1.081084
C14	C15	1.477258
C14	H32	1.081788
C14	H31	1.081732
C15	H33	1.081537
C15	H34	1.081038
C16	C17	1.489816
C17	C18	1.409389
C17	C19	1.393697
C18	C20	1.392712
C19	C21	1.383385
C19	H35	1.081732
C20	C22	1.383883
C20	H36	1.080395
C21	C22	1.385577
C21	H38	1.081285
C22	H39	1.082189
C25	C27	1.385532
C26	C27	1.390037
C27	H41	1.079065
C28	H44	1.090909
C28	H42	1.090401
C28	H43	1.086450
C29	H47	1.090534
C29	H45	1.090491
C29	H46	1.086875

Total SCF energy

	Value	Units
Total Energy	-1782.70250640	Eh
Nuclear Repulsion	3278.17519811	Eh
Electronic Energy	-5060.87770451	Eh
One Electron Energy	-8960.09152126	Eh
Two Electron Energy	3899.21381676	Eh
Potential Energy	-3558.90369810	Eh
Kinetic Energy	1776.20119170	Eh
Virial Ratio	2.00366024
Dispersion correction	-0.032395475	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.31193	-5.44527	2.86666
y	-16.62237	14.70660	-1.91577
z	-3.77803	3.25693	-0.52110
μ [Debye]			8.86335

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.7025064	Eh
Final Single Point Energy	-1782.73490187
Nuclear Repulsion	3278.17519811	Eh
Dispersion correction	-0.032395475	Eh

Report data

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