orthosulfamuron_CONF443_gas

Title:	orthosulfamuron_CONF443_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425891
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H20N6O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
orthosulfamuron_CONF443_gas
S	1.555665	0.890373	1.999127
O	1.795571	2.287389	2.225990
O	1.326927	-0.025587	3.091788
O	4.192247	1.156301	-1.237084
O	0.795247	1.843378	-0.772351
O	-5.752679	0.111454	-1.067840
O	-3.414170	-1.320594	2.679586
N	2.788955	0.364622	1.053265
N	2.842949	0.628289	-2.967136
N	0.172835	0.663240	1.073803
N	-1.324476	1.080415	-0.649827
N	-3.533751	0.595374	-0.861804
N	-2.351150	-0.135397	1.044916
C	2.742444	-0.847441	0.344916
C	2.996772	-0.859888	-1.033417
C	3.375701	0.403151	-1.742646
C	2.465912	-2.041772	1.004274
C	3.026961	-2.078981	-1.703739
C	2.463624	-3.238136	0.308472
C	2.758216	-3.266105	-1.045787
C	3.288733	1.799557	-3.690607
C	1.575593	0.096924	-3.413667
C	-0.040916	1.243883	-0.140814
C	-2.445304	0.484547	-0.120154
C	-4.630015	0.031331	-0.376930
C	-3.459460	-0.694956	1.519270
C	-4.663933	-0.646369	0.836855
C	-5.742079	0.815531	-2.299455
C	-2.182979	-1.365433	3.388782
H	3.285142	1.118834	0.583529
H	2.285219	-2.036630	2.068944
H	3.273096	-2.094037	-2.758109
H	2.256977	-4.158514	0.838358
H	2.789453	-4.204311	-1.582711
H	-0.608316	0.161454	1.506286
H	2.725024	2.688497	-3.395661
H	3.142744	1.632398	-4.757918
H	4.342656	1.986194	-3.508717
H	1.170990	-0.621834	-2.708740
H	0.849618	0.907270	-3.512949
H	1.676356	-0.392262	-4.385064
H	-5.564791	-1.098581	1.221861
H	-6.758350	0.755611	-2.679590
H	-5.057659	0.364064	-3.018221
H	-5.465210	1.861603	-2.165125
H	-1.827306	-0.369447	3.655663
H	-1.404361	-1.878221	2.822463
H	-2.388839	-1.923349	4.297781
H	-1.471712	1.532253	-1.539488

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	N10	1.679295
S1	N8	1.640754
S1	O3	1.444026
S1	O2	1.435505
O4	C16	1.220482
O5	C23	1.207229
O6	C28	1.418701
O6	C25	1.320663
O7	C29	1.421549
O7	C26	1.319018
N8	C14	1.404642
N8	H30	1.017688
N9	C21	1.447067
N9	C22	1.444967
N9	C16	1.354211
N10	C23	1.363133
N10	H35	1.024220
N11	C23	1.390447
N11	C24	1.375452
N11	H49	1.008629
N12	C25	1.324780
N12	C24	1.321758
N13	C26	1.329086
N13	C24	1.323096
C14	C15	1.401656
C14	C17	1.391995
C15	C16	1.497284
C15	C18	1.391557
C17	C19	1.383992
C17	H31	1.079907
C18	C20	1.383614
C18	H32	1.082823
C19	C20	1.386212
C19	H33	1.081932
C20	H34	1.081431
C21	H36	1.093149
C21	H37	1.090141
C21	H38	1.085666
C22	H40	1.092500
C22	H41	1.092277
C22	H39	1.085006
C25	C27	1.390576
C26	C27	1.385210
C27	H42	1.079014
C28	H45	1.090398
C28	H44	1.090357
C28	H43	1.086692
C29	H47	1.090832
C29	H46	1.090741
C29	H48	1.086245

Total SCF energy

	Value	Units
Total Energy	-1799.99587612	Eh
Nuclear Repulsion	3201.08803217	Eh
Electronic Energy	-5001.08390829	Eh
One Electron Energy	-8830.16362748	Eh
Two Electron Energy	3829.07971919	Eh
Potential Energy	-3593.43424965	Eh
Kinetic Energy	1793.43837353	Eh
Virial Ratio	2.00365639
Dispersion correction	-0.028688118	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.93111	1.58583	-2.34529
y	-5.81623	4.27903	-1.53720
z	-18.15694	16.18518	-1.97177
μ [Debye]			8.71330

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1799.99587612	Eh
Final Single Point Energy	-1800.02456424
Nuclear Repulsion	3201.08803217	Eh
Dispersion correction	-0.028688118	Eh

Report data

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