cyclosulfamuron_CONF11_gas

Title:	cyclosulfamuron_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428243
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_CONF11_gas
S	-2.034399	2.202777	0.440708
O	-3.597338	-1.291236	-0.872502
O	-3.224666	2.302570	1.231868
O	-1.375739	3.374031	-0.087912
O	-1.890300	-0.484508	1.803355
O	3.300957	2.590842	0.035061
O	4.530878	-1.864438	0.458649
N	-2.381744	1.144441	-0.794338
N	-0.789980	1.440903	1.276747
N	0.363772	-0.534570	1.723282
N	1.830907	1.072787	0.903218
N	2.447358	-1.197027	1.103599
C	-2.214314	-3.113432	-0.345474
C	-3.302235	-4.155839	-0.479113
C	-3.046011	-3.542769	0.840185
C	-2.475580	-1.758747	-0.884453
C	-1.333597	-0.973805	-1.432672
C	-1.343207	0.435377	-1.417061
C	-0.245897	-1.626655	-2.009835
C	-0.276133	1.132960	-1.977156
C	0.820451	-0.928189	-2.546893
C	0.799457	0.456971	-2.526033
C	-0.860920	0.112910	1.617650
C	1.597237	-0.191158	1.215992
C	3.022740	1.349530	0.385400
C	3.636069	-0.902211	0.600889
C	3.994984	0.379687	0.200999
C	2.326406	3.602982	0.248895
C	4.177927	-3.180326	0.852943
H	-1.192533	-3.466593	-0.358825
H	-4.194332	-3.859231	-1.014289
H	-2.981041	-5.173279	-0.658045
H	-2.537538	-4.124325	1.597145
H	-3.751073	-2.817430	1.221422
H	-0.239119	-2.707282	-2.057630
H	-0.300685	2.212858	-1.995154
H	-3.219591	0.593161	-0.619923
H	1.652295	-1.459594	-2.988141
H	1.618900	1.020273	-2.952772
H	0.274307	-1.512277	1.956306
H	4.965757	0.606865	-0.211787
H	2.073754	3.704804	1.305196
H	1.411978	3.421244	-0.316436
H	2.781909	4.526016	-0.098791
H	3.942501	-3.236122	1.916146
H	5.050512	-3.793267	0.642951
H	3.324441	-3.556780	0.288116
H	0.147636	1.813929	1.099825

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	1.681663
S1	N8	1.663148
S1	O4	1.443990
S1	O3	1.432700
O2	C16	1.215340
O5	C23	1.204582
O6	C28	1.421233
O6	C25	1.319469
O7	C29	1.418310
O7	C26	1.321664
N8	C18	1.403252
N8	H37	1.017997
N9	C23	1.372885
N9	H48	1.024487
N10	C23	1.389338
N10	C24	1.377211
N10	H40	1.009066
N11	C25	1.328604
N11	C24	1.322870
N12	C26	1.323884
N12	C24	1.321783
C13	C14	1.512628
C13	C15	1.510575
C13	C16	1.481192
C13	H30	1.081174
C14	C15	1.477177
C14	H32	1.081835
C14	H31	1.081770
C15	H33	1.081545
C15	H34	1.081005
C16	C17	1.490236
C17	C18	1.409301
C17	C19	1.393708
C18	C20	1.392471
C19	C21	1.383251
C19	H35	1.081705
C20	C22	1.383879
C20	H36	1.080327
C21	C22	1.385476
C21	H38	1.081229
C22	H39	1.082082
C25	C27	1.385589
C26	C27	1.389962
C27	H41	1.079075
C28	H42	1.090859
C28	H43	1.090324
C28	H44	1.086444
C29	H47	1.090498
C29	H45	1.090385
C29	H46	1.086829

Total SCF energy

	Value	Units
Total Energy	-1782.70222397	Eh
Nuclear Repulsion	3287.91095911	Eh
Electronic Energy	-5070.61318308	Eh
One Electron Energy	-8979.52676867	Eh
Two Electron Energy	3908.91358558	Eh
Potential Energy	-3558.90549678	Eh
Kinetic Energy	1776.20327281	Eh
Virial Ratio	2.00365890
Dispersion correction	-0.032842353	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.67466	-5.78451	2.89015
y	-16.63618	14.73164	-1.90455
z	-3.80341	3.27046	-0.53295
μ [Debye]			8.90149

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.70222397	Eh
Final Single Point Energy	-1782.73506633
Nuclear Repulsion	3287.91095911	Eh
Dispersion correction	-0.032842353	Eh

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