pyrazosulfuron_CONF88_water

Title:	pyrazosulfuron_CONF88_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426396
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_CONF88_water
S	1.876781	-0.566825	1.631716
O	1.908659	0.788346	2.136546
O	2.302577	-1.652332	2.484046
O	0.867087	1.501520	-0.577954
O	2.296404	2.180011	-2.161169
O	0.731490	-2.710158	-0.008342
O	-2.919531	2.050956	1.832083
O	-5.271811	0.026894	-1.618165
N	3.784130	-1.532119	-0.101935
N	0.313535	-0.809400	1.154292
N	4.400094	-1.284962	-1.248123
N	-1.285050	-1.720752	-0.258155
N	-2.082387	0.183314	0.810745
N	-3.278232	-0.859367	-0.936285
C	2.808401	-0.633326	0.135464
C	2.805994	0.256963	-0.931259
C	3.830317	-0.214345	-1.757024
C	4.207007	-2.693506	0.663408
C	1.975414	1.412900	-1.283075
C	-0.029723	-1.810976	0.284842
C	-0.044798	2.578981	-0.866552
C	-2.251779	-0.745412	-0.115265
C	-0.934936	2.270080	-2.046211
C	-3.037369	1.103626	0.917212
C	-4.218504	0.069579	-0.822802
C	-4.155831	1.104333	0.103938
C	-1.820412	2.010140	2.739983
C	-5.361151	-1.004541	-2.599610
H	4.154612	0.184951	-2.704190
H	-0.374497	-0.057603	1.308608
H	3.372512	-3.364934	0.835189
H	4.652739	-2.399980	1.608544
H	4.953909	-3.201925	0.064750
H	0.506328	3.507393	-1.015281
H	-0.630662	2.691863	0.042456
H	-1.687752	3.053501	-2.132774
H	-0.381694	2.234211	-2.983419
H	-1.458001	1.321606	-1.924225
H	-4.930831	1.851607	0.188481
H	-1.796829	1.078005	3.303842
H	-0.865043	2.157188	2.234064
H	-1.975871	2.836706	3.426944
H	-5.385512	-1.993695	-2.144290
H	-6.297029	-0.828969	-3.122270
H	-4.538324	-0.953414	-3.311737
H	-1.499023	-2.443070	-0.933620

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	1.763833
S1	N10	1.652427
S1	O2	1.446499
S1	O3	1.444332
O4	C21	1.440745
O4	C19	1.316601
O5	C19	1.209356
O6	C20	1.214055
O7	C27	1.426188
O7	C24	1.322236
O8	C28	1.426560
O8	C25	1.320560
N9	C18	1.453752
N9	C15	1.347677
N9	N11	1.324479
N10	C20	1.370009
N10	H30	1.030728
N11	C17	1.315236
N12	C22	1.380678
N12	C20	1.370705
N12	H46	1.011820
N13	C24	1.330526
N13	C22	1.322392
N14	C25	1.326624
N14	C22	1.319343
C15	C16	1.389431
C16	C19	1.466229
C16	C17	1.397590
C17	H29	1.077835
C18	H32	1.085411
C18	H31	1.084761
C18	H33	1.083856
C21	C23	1.509755
C21	H34	1.089867
C21	H35	1.087324
C23	H38	1.089991
C23	H36	1.089942
C23	H37	1.088909
C24	C26	1.382886
C25	C26	1.390500
C26	H39	1.079903
C27	H41	1.091012
C27	H40	1.089665
C27	H42	1.085953
C28	H45	1.089396
C28	H43	1.089190
C28	H44	1.086217

Solvation input


CPCM Dielectric	-0.04500625Eh
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	-1797.79870237	Eh
Nuclear Repulsion	3163.13654367	Eh
Electronic Energy	-4960.93524604	Eh
One Electron Energy	-8753.95305377	Eh
Two Electron Energy	3793.01780772	Eh
Potential Energy	-3589.16185717	Eh
Kinetic Energy	1791.36315479	Eh
Virial Ratio	2.00359254
Dispersion correction	-0.029685249	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.17159	9.78368	-3.38791
y	6.05042	-5.89199	0.15844
z	-6.96445	6.49104	-0.47341
μ [Debye]			8.70438

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.79870237	Eh
Final Single Point Energy	-1797.82838762
CPCM Dielectric	-0.04500625	Eh
Nuclear Repulsion	3163.13654367	Eh
Dispersion correction	-0.029685249	Eh

Report data

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