sulfometuron_CONF179_gas

Title:	sulfometuron_CONF179_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426310
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_CONF179_gas
S	-1.403802	-0.091532	-1.725550
O	-1.229043	-1.526760	-1.789185
O	-1.888201	0.651972	-2.859237
O	-2.110819	-2.811575	1.220865
O	-0.478490	2.693061	-1.160983
O	-0.305093	-1.504790	1.041266
N	0.092467	0.486610	-1.270704
N	1.599885	2.092636	-0.526807
N	3.660182	1.895101	0.417939
N	2.485725	-0.040004	-0.263088
C	-2.454514	0.275952	-0.335069
C	-2.477959	-0.555684	0.783890
C	-3.321685	1.350209	-0.446188
C	-3.405393	-0.296901	1.784369
C	-4.221887	1.610955	0.575147
C	-4.266650	0.785331	1.685176
C	0.326831	1.810358	-1.006431
C	-1.493989	-1.661387	0.999827
C	2.617306	1.265263	-0.114293
C	4.651077	1.136284	0.854923
C	3.469156	-0.814769	0.190595
C	4.593243	-0.254800	0.767812
C	5.837251	1.823488	1.452097
C	3.275148	-2.286373	0.039328
C	-1.282621	-3.945555	1.446605
H	-3.294931	1.974818	-1.326928
H	-3.450750	-0.939429	2.653426
H	-4.893733	2.454256	0.493610
H	-4.977001	0.977740	2.477949
H	1.760948	3.073513	-0.353695
H	5.399495	-0.871513	1.139366
H	5.680999	2.898405	1.485393
H	6.025757	1.463923	2.464290
H	6.735088	1.620343	0.866628
H	3.227412	-2.553227	-1.017185
H	4.079616	-2.853808	0.502205
H	2.325268	-2.579606	0.486659
H	-1.958123	-4.779443	1.612936
H	-0.644698	-3.812397	2.320369
H	-0.657359	-4.151780	0.578336
H	0.800928	-0.195837	-0.970170

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	1.781145
S1	N7	1.667319
S1	O2	1.447228
S1	O3	1.439683
O4	C25	1.422245
O4	C18	1.323733
O5	C17	1.204821
O6	C18	1.199881
N7	C17	1.370064
N7	H41	1.028577
N8	C17	1.389384
N8	C19	1.374722
N8	H30	1.008974
N9	C19	1.329495
N9	C20	1.322358
N10	C21	1.331625
N10	C19	1.320294
C11	C12	1.394359
C11	C13	1.385049
C12	C18	1.495796
C12	C14	1.388546
C13	C15	1.386174
C13	H26	1.080072
C14	C16	1.386661
C14	H27	1.081739
C15	C16	1.384133
C15	H28	1.081287
C16	H29	1.081716
C20	C23	1.495284
C20	C22	1.395008
C21	C24	1.492025
C21	C22	1.382142
C22	H31	1.080939
C23	H34	1.090941
C23	H33	1.090576
C23	H32	1.086724
C24	H35	1.090738
C24	H37	1.090120
C24	H36	1.087845
C25	H39	1.090019
C25	H40	1.089666
C25	H38	1.085973

Total SCF energy

	Value	Units
Total Energy	-1574.72186096	Eh
Nuclear Repulsion	2494.29053396	Eh
Electronic Energy	-4069.01239493	Eh
One Electron Energy	-7114.59689084	Eh
Two Electron Energy	3045.58449592	Eh
Potential Energy	-3143.84617029	Eh
Kinetic Energy	1569.12430933	Eh
Virial Ratio	2.00356731
Dispersion correction	-0.021586318	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.86281	-13.58149	1.28132
y	-8.34266	7.41705	-0.92561
z	13.28964	-10.92105	2.36859
μ [Debye]			7.23798

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1574.72186096	Eh
Final Single Point Energy	-1574.74344728
Nuclear Repulsion	2494.29053396	Eh
Dispersion correction	-0.021586318	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License