sulfometuron_CONF178_gas

Title:	sulfometuron_CONF178_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426311
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H16N4O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
sulfometuron_CONF178_gas
S	-1.544457	0.331827	1.543919
O	-2.109896	1.339648	2.402246
O	-1.393372	-1.036323	1.991229
O	-2.071570	-3.071793	-0.563056
O	-0.531187	2.897668	0.393708
O	-0.253236	-1.772945	-0.661892
N	-0.008708	0.784581	1.078208
N	1.586372	2.177522	0.117002
N	3.727734	1.783451	-0.540377
N	2.458914	0.047375	0.441372
C	-2.470817	0.314588	0.023856
C	-2.417263	-0.786255	-0.829725
C	-3.319520	1.378827	-0.232417
C	-3.249128	-0.806408	-1.940970
C	-4.122752	1.355113	-1.361956
C	-4.090708	0.262141	-2.210812
C	0.270431	2.008478	0.528563
C	-1.445352	-1.909561	-0.650793
C	2.628036	1.286355	0.012298
C	4.746370	0.950624	-0.689013
C	3.468597	-0.803071	0.278782
C	4.655723	-0.382514	-0.295326
C	6.000912	1.507696	-1.280072
C	3.239692	-2.203336	0.740489
C	-1.256231	-4.222965	-0.381168
H	-3.353606	2.216619	0.448452
H	-3.234847	-1.658881	-2.606841
H	-4.780279	2.188276	-1.568530
H	-4.726232	0.234174	-3.085713
H	1.778421	3.092159	-0.263278
H	5.482656	-1.064143	-0.434930
H	6.615718	1.952516	-0.494929
H	6.595261	0.736648	-1.767584
H	5.771401	2.291876	-1.998329
H	3.104227	-2.225528	1.822622
H	2.324859	-2.593843	0.294766
H	4.070766	-2.857058	0.484607
H	-1.939626	-5.064817	-0.318241
H	-0.680413	-4.152165	0.541391
H	-0.572247	-4.369525	-1.217444
H	0.709950	0.052226	1.012333

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	C11	1.780177
S1	N7	1.667453
S1	O3	1.447324
S1	O2	1.439496
O4	C25	1.422342
O4	C18	1.323114
O5	C17	1.204756
O6	C18	1.199970
N7	C17	1.370384
N7	H41	1.028179
N8	C17	1.389122
N8	C19	1.374847
N8	H30	1.008988
N9	C19	1.327362
N9	C20	1.324127
N10	C21	1.330095
N10	C19	1.322036
C11	C12	1.394032
C11	C13	1.385127
C12	C18	1.496143
C12	C14	1.388262
C13	C15	1.386219
C13	H26	1.080111
C14	C16	1.386675
C14	H27	1.081803
C15	C16	1.384258
C15	H28	1.081284
C16	H29	1.081723
C20	C23	1.494508
C20	C22	1.393005
C21	C24	1.492083
C21	C22	1.384101
C22	H31	1.080706
C23	H32	1.091925
C23	H33	1.088776
C23	H34	1.087891
C24	H35	1.090805
C24	H36	1.089993
C24	H37	1.087893
C25	H40	1.090262
C25	H39	1.089814
C25	H38	1.086141

Total SCF energy

	Value	Units
Total Energy	-1574.72221544	Eh
Nuclear Repulsion	2492.30572293	Eh
Electronic Energy	-4067.02793837	Eh
One Electron Energy	-7110.60812796	Eh
Two Electron Energy	3043.58018959	Eh
Potential Energy	-3143.84507801	Eh
Kinetic Energy	1569.12286257	Eh
Virial Ratio	2.00356846
Dispersion correction	-0.021537608	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.82978	-14.37297	1.45681
y	-11.17818	9.71173	-1.46645
z	-9.11265	7.23276	-1.87989
μ [Debye]			7.10193

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1574.72221544	Eh
Final Single Point Energy	-1574.74375304
Nuclear Repulsion	2492.30572293	Eh
Dispersion correction	-0.021537608	Eh

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