pyrazosulfuron_CONF18_water

Title:	pyrazosulfuron_CONF18_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426459
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H18N6O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
pyrazosulfuron_CONF18_water
S	1.834247	-1.843273	0.805765
O	1.742733	-1.512843	2.209462
O	2.368128	-3.126992	0.414770
O	1.403408	2.802291	0.138076
O	0.539149	1.053996	1.240185
O	0.917248	-1.955415	-1.961462
O	-2.989998	0.030846	2.529362
O	-4.804004	1.606990	-1.440324
N	3.863797	-0.796594	-0.741928
N	0.301895	-1.670284	0.204838
N	4.343150	0.332661	-1.245129
N	-1.122155	-1.083868	-1.536324
N	-2.065274	-0.572065	0.525133
N	-2.970830	0.241815	-1.496459
C	2.742430	-0.579749	-0.031544
C	2.484779	0.784799	-0.079559
C	3.526537	1.291178	-0.863963
C	4.559219	-2.035381	-1.048822
C	1.373963	1.533701	0.511564
C	0.086364	-1.601449	-1.150306
C	0.347979	3.672314	0.587925
C	-2.092964	-0.443181	-0.788853
C	-0.909621	3.510601	-0.232780
C	-2.985420	0.100247	1.210076
C	-3.895053	0.891051	-0.801052
C	-3.953703	0.869133	0.587202
C	-2.005613	-0.763909	3.188719
C	-4.753534	1.682033	-2.863578
H	3.712097	2.312124	-1.155070
H	-0.420495	-1.259050	0.815685
H	5.434717	-1.764878	-1.627677
H	3.930162	-2.692314	-1.641470
H	4.878484	-2.540152	-0.142859
H	0.755890	4.673508	0.468522
H	0.156473	3.511945	1.648834
H	-0.712447	3.645350	-1.295708
H	-1.378425	2.538741	-0.084396
H	-1.628683	4.271094	0.071538
H	-4.703666	1.412923	1.142191
H	-2.065408	-1.810458	2.890754
H	-0.999170	-0.384300	3.013030
H	-2.228408	-0.685745	4.248954
H	-3.816394	2.115291	-3.211541
H	-4.892845	0.704905	-3.324466
H	-5.574894	2.332406	-3.150275
H	-1.234358	-1.003656	-2.538988

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	C15	1.767025
S1	N10	1.655035
S1	O2	1.444965
S1	O3	1.444244
O4	C21	1.439873
O4	C19	1.322755
O5	C19	1.207444
O6	C20	1.213933
O7	C27	1.426675
O7	C24	1.321118
O8	C28	1.426124
O8	C25	1.321904
N9	C18	1.453406
N9	C15	1.345039
N9	N11	1.325974
N10	C20	1.373902
N10	H30	1.031550
N11	C17	1.315636
N12	C22	1.382629
N12	C20	1.370189
N12	H46	1.012106
N13	C24	1.329594
N13	C22	1.320582
N14	C25	1.326381
N14	C22	1.319308
C15	C16	1.389489
C16	C19	1.464306
C16	C17	1.398917
C17	H29	1.077732
C18	H32	1.085590
C18	H33	1.085123
C18	H31	1.083855
C21	C23	1.510386
C21	H35	1.089918
C21	H34	1.087675
C23	H38	1.089958
C23	H36	1.089427
C23	H37	1.089177
C24	C26	1.384460
C25	C26	1.389665
C26	H39	1.079891
C27	H41	1.089907
C27	H40	1.089781
C27	H42	1.086207
C28	H43	1.089505
C28	H44	1.089314
C28	H45	1.086192

Solvation input


CPCM Dielectric	-0.04347895Eh
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	-1797.79946874	Eh
Nuclear Repulsion	3167.37030453	Eh
Electronic Energy	-4965.16977327	Eh
One Electron Energy	-8763.93309792	Eh
Two Electron Energy	3798.76332465	Eh
Potential Energy	-3589.16392246	Eh
Kinetic Energy	1791.36445372	Eh
Virial Ratio	2.00359224
Dispersion correction	-0.028663437	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.25188	8.22543	-2.02645
y	14.60362	-12.19054	2.41308
z	-3.24863	2.28370	-0.96494
μ [Debye]			8.37658

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.79946874	Eh
Final Single Point Energy	-1797.82813218
CPCM Dielectric	-0.04347895	Eh
Nuclear Repulsion	3167.37030453	Eh
Dispersion correction	-0.028663437	Eh

Report data

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