sulfometuron_CONF177_water

Title:	sulfometuron_CONF177_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426284
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_CONF177_water
S	-1.609642	0.350154	1.613119
O	-2.228562	1.308363	2.504535
O	-1.459317	-1.032071	2.033739
O	-1.618937	-2.862064	-0.801489
O	-0.633962	2.873645	0.434289
O	-0.008092	-1.310641	-0.790097
N	-0.064337	0.836719	1.267614
N	1.465792	2.117369	0.090851
N	3.518524	1.551559	-0.723044
N	2.375028	0.069979	0.718697
C	-2.492529	0.370779	0.074619
C	-2.283812	-0.629911	-0.876667
C	-3.476121	1.330598	-0.100806
C	-3.084811	-0.648964	-2.009460
C	-4.255175	1.308283	-1.248265
C	-4.060330	0.320527	-2.198355
C	0.195418	1.999718	0.591581
C	-1.170986	-1.623473	-0.792534
C	2.493210	1.191519	0.036389
C	4.512493	0.677428	-0.828020
C	3.354398	-0.831005	0.598474
C	4.460267	-0.555163	-0.180122
C	5.686275	1.044171	-1.669283
C	3.189257	-2.108830	1.343877
C	-0.638892	-3.907244	-0.820915
H	-3.649736	2.089303	0.648022
H	-2.938529	-1.412974	-2.761148
H	-5.018863	2.060152	-1.388722
H	-4.669633	0.295931	-3.091092
H	1.637237	2.977062	-0.412550
H	5.262533	-1.271710	-0.284922
H	6.594890	1.066897	-1.066100
H	5.842990	0.300344	-2.451276
H	5.554242	2.017367	-2.135248
H	3.952692	-2.834132	1.073389
H	3.252219	-1.931484	2.419309
H	2.206803	-2.539708	1.145659
H	-1.198156	-4.837312	-0.833617
H	-0.011192	-3.873857	0.069505
H	-0.013484	-3.845630	-1.711041
H	0.690950	0.126274	1.271616

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	1.773950
S1	N7	1.656529
S1	O3	1.452606
S1	O2	1.447705
O4	C25	1.432922
O4	C18	1.317136
O5	C17	1.215056
O6	C18	1.204239
N7	C17	1.370058
N7	H41	1.036922
N8	C19	1.384107
N8	C17	1.370556
N8	H30	1.010880
N9	C20	1.327818
N9	C19	1.325759
N10	C21	1.336185
N10	C19	1.318091
C11	C12	1.396384
C11	C13	1.385453
C12	C18	1.494197
C12	C14	1.387509
C13	C15	1.387114
C13	H26	1.080055
C14	C16	1.388248
C14	H27	1.081732
C15	C16	1.384304
C15	H28	1.080858
C16	H29	1.081126
C20	C23	1.489962
C20	C22	1.393478
C21	C24	1.488534
C21	C22	1.380307
C22	H31	1.080765
C23	H32	1.090838
C23	H33	1.090574
C23	H34	1.087045
C24	H36	1.091774
C24	H37	1.090946
C24	H35	1.087226
C25	H39	1.089940
C25	H40	1.089613
C25	H38	1.085341

Solvation input


CPCM Dielectric	-0.04958385Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1574.74645929	Eh
Nuclear Repulsion	2520.22809793	Eh
Electronic Energy	-4094.97455721	Eh
One Electron Energy	-7167.98374673	Eh
Two Electron Energy	3073.00918951	Eh
Potential Energy	-3143.83939742	Eh
Kinetic Energy	1569.09293813	Eh
Virial Ratio	2.00360305
Dispersion correction	-0.022396712	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.32088	-14.00882	2.31206
y	-11.82601	9.45729	-2.36872
z	-9.66063	6.64941	-3.01122
μ [Debye]			11.37405

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1574.74645929	Eh
Final Single Point Energy	-1574.768856
CPCM Dielectric	-0.04958385	Eh
Nuclear Repulsion	2520.22809793	Eh
Dispersion correction	-0.022396712	Eh

Report data

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