pyrazosulfuron_CONF32_water

Title:	pyrazosulfuron_CONF32_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426444
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_CONF32_water
S	1.898908	-0.952145	-1.502413
O	2.298710	-2.256580	-1.976865
O	1.986692	0.178820	-2.396432
O	1.947991	2.514556	1.675273
O	0.962227	1.788885	-0.201563
O	0.675035	-2.686431	0.481123
O	-2.832042	1.845824	-2.098621
O	-5.549220	-0.060136	1.143447
N	3.746362	-1.385979	0.503717
N	0.324522	-1.001589	-0.996893
N	4.257343	-0.856793	1.606956
N	-1.353956	-1.701649	0.451857
N	-2.065762	0.089129	-0.848401
N	-3.447585	-0.890741	0.795854
C	2.790136	-0.597940	-0.019904
C	2.681014	0.515327	0.803357
C	3.629400	0.282625	1.804422
C	4.242063	-2.681423	0.070520
C	1.769837	1.654942	0.685146
C	-0.068236	-1.852410	0.005175
C	1.092265	3.671301	1.732576
C	-2.327454	-0.785833	0.106164
C	-0.265118	3.345679	2.310622
C	-3.033029	0.952386	-1.146324
C	-4.400153	-0.020260	0.490834
C	-4.253595	0.949366	-0.493552
C	-1.576902	1.867003	-2.778005
C	-5.733521	-1.036716	2.166277
H	3.873748	0.899053	2.653870
H	-0.313847	-0.237400	-1.259382
H	3.443732	-3.416432	0.064867
H	4.995728	-2.980480	0.789684
H	4.698390	-2.617336	-0.912123
H	1.008395	4.123023	0.743668
H	1.625927	4.369109	2.374392
H	-0.833100	4.270487	2.414967
H	-0.838918	2.675872	1.671689
H	-0.179570	2.896399	3.299739
H	-5.037833	1.651823	-0.734473
H	-0.758656	2.099226	-2.097680
H	-1.379118	0.925744	-3.291488
H	-1.657803	2.659431	-3.516652
H	-6.736004	-0.870568	2.550404
H	-5.664250	-2.050710	1.773835
H	-5.015059	-0.912135	2.975497
H	-1.612332	-2.341809	1.191334

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	1.765667
S1	N10	1.654293
S1	O2	1.444471
S1	O3	1.444319
O4	C21	1.440003
O4	C19	1.323264
O5	C19	1.206825
O6	C20	1.214318
O7	C27	1.427371
O7	C24	1.321173
O8	C28	1.426133
O8	C25	1.322062
N9	C18	1.453119
N9	C15	1.345196
N9	N11	1.326000
N10	C20	1.371968
N10	H30	1.029757
N11	C17	1.315895
N12	C22	1.380551
N12	C20	1.369427
N12	H46	1.011627
N13	C24	1.330254
N13	C22	1.321074
N14	C25	1.325956
N14	C22	1.319610
C15	C16	1.388895
C16	C19	1.463878
C16	C17	1.398470
C17	H29	1.077614
C18	H33	1.085324
C18	H31	1.085174
C18	H32	1.083809
C21	C23	1.510846
C21	H34	1.090425
C21	H35	1.087961
C23	H36	1.090303
C23	H38	1.089735
C23	H37	1.089093
C24	C26	1.384161
C25	C26	1.389485
C26	H39	1.080055
C27	H41	1.090299
C27	H40	1.089172
C27	H42	1.086318
C28	H44	1.089492
C28	H45	1.089287
C28	H43	1.086338

Solvation input


CPCM Dielectric	-0.04247974Eh
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	-1797.80036789	Eh
Nuclear Repulsion	3107.69520376	Eh
Electronic Energy	-4905.49557165	Eh
One Electron Energy	-8644.62553192	Eh
Two Electron Energy	3739.12996027	Eh
Potential Energy	-3589.15920263	Eh
Kinetic Energy	1791.35883474	Eh
Virial Ratio	2.00359589
Dispersion correction	-0.026170218	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.67886	7.59501	-2.08385
y	10.60789	-9.29721	1.31069
z	10.08472	-8.13279	1.95193
μ [Debye]			7.98560

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.80036789	Eh
Final Single Point Energy	-1797.82653811
CPCM Dielectric	-0.04247974	Eh
Nuclear Repulsion	3107.69520376	Eh
Dispersion correction	-0.026170218	Eh

Report data

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