orthosulfamuron_CONF420_gas

Title:	orthosulfamuron_CONF420_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425903
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_CONF420_gas
S	0.643688	-1.654058	1.629265
O	0.238214	-1.385517	2.986571
O	0.670345	-2.983324	1.085213
O	2.705967	1.514002	0.416616
O	0.467287	-0.911696	-1.308117
O	-3.994034	1.108096	2.651906
O	-5.454323	2.376998	-1.568985
N	2.113988	-0.969721	1.395468
N	2.778310	1.439088	-1.832659
N	-0.441206	-0.699470	0.767327
N	-1.495221	0.180043	-1.104300
N	-2.733866	0.632794	0.809463
N	-3.470194	1.276881	-1.338419
C	3.058152	-1.387659	0.437237
C	3.524161	-0.488352	-0.529349
C	2.954432	0.889308	-0.607236
C	3.599500	-2.665355	0.508755
C	4.583519	-0.869041	-1.347924
C	4.615376	-3.042063	-0.351312
C	5.128481	-2.137742	-1.268458
C	2.369495	2.824220	-1.904359
C	2.582452	0.691113	-3.056175
C	-0.414815	-0.521960	-0.582015
C	-2.611387	0.714403	-0.505345
C	-3.827725	1.164953	1.344933
C	-4.555445	1.802117	-0.789988
C	-4.803186	1.781026	0.577892
C	-2.989308	0.492969	3.448007
C	-5.224047	2.397490	-2.968462
H	2.146234	0.030051	1.589175
H	3.239569	-3.356419	1.256235
H	4.990245	-0.158271	-2.055970
H	5.028357	-4.039424	-0.281061
H	5.950636	-2.416365	-1.913411
H	-1.229684	-0.303985	1.287463
H	2.729181	3.251385	-2.840699
H	2.785841	3.393838	-1.079274
H	1.280668	2.927715	-1.877065
H	2.645837	-0.377623	-2.889533
H	1.585886	0.894618	-3.454166
H	3.315602	0.979184	-3.813063
H	-5.691684	2.213102	1.011569
H	-3.340974	0.569121	4.472910
H	-2.030209	1.004804	3.360891
H	-2.852535	-0.559110	3.195320
H	-5.151851	1.391110	-3.381772
H	-4.314688	2.943272	-3.221579
H	-6.082866	2.905246	-3.399147
H	-1.467692	0.283259	-2.107117

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	1.682608
S1	N8	1.638524
S1	O2	1.441805
S1	O3	1.436541
O4	C16	1.224847
O5	C23	1.207155
O6	C28	1.421841
O6	C25	1.318738
O7	C29	1.418444
O7	C26	1.321100
N8	C14	1.408661
N8	H30	1.018875
N9	C22	1.447349
N9	C21	1.445981
N9	C16	1.354599
N10	C23	1.361224
N10	H35	1.024035
N11	C23	1.390276
N11	C24	1.374814
N11	H49	1.008491
N12	C25	1.329078
N12	C24	1.323020
N13	C26	1.324545
N13	C24	1.322098
C14	C15	1.400074
C14	C17	1.389489
C15	C16	1.492851
C15	C18	1.391844
C17	C19	1.383340
C17	H31	1.079744
C18	C20	1.383077
C18	H32	1.082566
C19	C20	1.386445
C19	H33	1.081766
C20	H34	1.081450
C21	H38	1.094075
C21	H36	1.090219
C21	H37	1.085621
C22	H41	1.092416
C22	H40	1.092225
C22	H39	1.083505
C25	C27	1.385432
C26	C27	1.390294
C27	H42	1.078978
C28	H44	1.090612
C28	H45	1.090609
C28	H43	1.086229
C29	H47	1.090358
C29	H46	1.090339
C29	H48	1.086681

Total SCF energy

	Value	Units
Total Energy	-1799.99347972	Eh
Nuclear Repulsion	3174.98462664	Eh
Electronic Energy	-4974.97810636	Eh
One Electron Energy	-8778.60032870	Eh
Two Electron Energy	3803.62222234	Eh
Potential Energy	-3593.43813459	Eh
Kinetic Energy	1793.44465486	Eh
Virial Ratio	2.00365153
Dispersion correction	-0.027997384	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.69862	-4.43508	-0.73646
y	10.91618	-9.57364	1.34254
z	-14.89871	13.01398	-1.88473
μ [Debye]			6.17243

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1799.99347972	Eh
Final Single Point Energy	-1800.02147711
Nuclear Repulsion	3174.98462664	Eh
Dispersion correction	-0.027997384	Eh

Report data

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