pyrazosulfuron_CONF63_water

Title:	pyrazosulfuron_CONF63_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426421
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_CONF63_water
S	1.887801	-0.944704	-1.539146
O	2.423711	-2.182089	-2.055481
O	1.943253	0.245177	-2.356500
O	1.726744	2.552726	1.572066
O	0.586374	1.596322	-0.098283
O	0.663522	-2.867987	0.272379
O	-2.863212	1.756339	-2.103110
O	-5.420381	-0.079113	1.305194
N	3.618377	-1.353965	0.577271
N	0.290377	-1.144925	-1.157262
N	4.054191	-0.812914	1.705979
N	-1.381699	-1.916820	0.261766
N	-2.107336	-0.078532	-0.962606
N	-3.402481	-1.013591	0.774986
C	2.652588	-0.603867	0.015492
C	2.460149	0.498134	0.838395
C	3.372659	0.299813	1.878729
C	4.198120	-2.615421	0.150201
C	1.492434	1.587916	0.699840
C	-0.091660	-2.032643	-0.182590
C	0.829285	3.679240	1.577846
C	-2.334757	-0.950784	0.002479
C	1.328006	4.659346	2.607276
C	-3.038353	0.850748	-1.157039
C	-4.325573	-0.085362	0.564031
C	-4.199583	0.901798	-0.405282
C	-1.675029	1.718951	-2.892206
C	-5.578851	-1.071954	2.316155
H	3.547381	0.918286	2.743916
H	-0.369503	-0.386483	-1.388083
H	4.737437	-2.502101	-0.785251
H	3.432545	-3.377476	0.050187
H	4.895250	-2.914663	0.924270
H	-0.179218	3.337202	1.816707
H	0.808562	4.133536	0.585965
H	0.656819	5.517415	2.630257
H	1.345901	4.223821	3.606280
H	2.326132	5.024344	2.365572
H	-4.956919	1.655121	-0.564870
H	-1.576888	0.776751	-3.431216
H	-1.775393	2.527485	-3.610637
H	-0.787550	1.893949	-2.285790
H	-6.530367	-0.854145	2.792750
H	-5.612052	-2.075498	1.893481
H	-4.785567	-1.019929	3.060969
H	-1.626571	-2.570949	0.993685

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	1.765777
S1	N10	1.654596
S1	O3	1.444631
S1	O2	1.443926
O4	C21	1.440312
O4	C19	1.321566
O5	C19	1.207483
O6	C20	1.214535
O7	C27	1.426832
O7	C24	1.321295
O8	C28	1.425794
O8	C25	1.322107
N9	C18	1.452502
N9	C15	1.345731
N9	N11	1.325387
N10	C20	1.372582
N10	H30	1.031482
N11	C17	1.316241
N12	C22	1.381584
N12	C20	1.369331
N12	H46	1.011708
N13	C24	1.329721
N13	C22	1.320581
N14	C25	1.325975
N14	C22	1.319373
C15	C16	1.388743
C16	C19	1.464000
C16	C17	1.397963
C17	H29	1.077769
C18	H31	1.085714
C18	H32	1.084821
C18	H33	1.083844
C21	C23	1.506339
C21	H34	1.091386
C21	H35	1.091166
C23	H37	1.089959
C23	H38	1.089908
C23	H36	1.089634
C24	C26	1.384269
C25	C26	1.389218
C26	H39	1.080056
C27	H40	1.089910
C27	H42	1.089029
C27	H41	1.086252
C28	H44	1.089429
C28	H45	1.089382
C28	H43	1.086263

Solvation input


CPCM Dielectric	-0.04221753Eh
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	-1797.80117833	Eh
Nuclear Repulsion	3094.29699226	Eh
Electronic Energy	-4892.09817059	Eh
One Electron Energy	-8617.91259741	Eh
Two Electron Energy	3725.81442681	Eh
Potential Energy	-3589.16628897	Eh
Kinetic Energy	1791.36511064	Eh
Virial Ratio	2.00359283
Dispersion correction	-0.025582508	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.90921	3.91026	-1.99895
y	13.67399	-12.29333	1.38066
z	10.86716	-8.93536	1.93180
μ [Debye]			7.88934

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.80117833	Eh
Final Single Point Energy	-1797.82676084
CPCM Dielectric	-0.04221753	Eh
Nuclear Repulsion	3094.29699226	Eh
Dispersion correction	-0.025582508	Eh

Report data

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