pyrazosulfuron_CONF73_water

Title:	pyrazosulfuron_CONF73_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426410
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_CONF73_water
S	1.826106	-1.359711	1.353763
O	1.824737	-0.457870	2.482675
O	2.346058	-2.696968	1.520094
O	1.655514	2.810068	-0.811471
O	0.585790	1.503781	0.656327
O	0.734677	-2.662772	-1.006550
O	-2.981616	1.082301	2.400550
O	-5.232389	0.475228	-1.611200
N	3.685633	-1.147134	-0.677125
N	0.255629	-1.430247	0.837631
N	4.158284	-0.318603	-1.597635
N	-1.312360	-1.726206	-0.853790
N	-2.137384	-0.334171	0.814074
N	-3.273795	-0.641351	-1.231612
C	2.669078	-0.591008	0.006496
C	2.478187	0.684827	-0.508215
C	3.447030	0.785255	-1.511764
C	4.273970	-2.472295	-0.578187
C	1.473092	1.685268	-0.142201
C	-0.055051	-1.987578	-0.378340
C	0.720911	3.882744	-0.589365
C	-2.280047	-0.855473	-0.390550
C	1.144248	5.045349	-1.448315
C	-3.075769	0.521322	1.207674
C	-4.207010	0.206337	-0.821183
C	-4.162435	0.842925	0.413180
C	-1.897593	0.722800	3.255485
C	-5.309081	-0.155500	-2.887987
H	3.646031	1.613736	-2.171687
H	-0.427854	-0.775110	1.246032
H	3.526294	-3.237667	-0.757289
H	4.739750	-2.623862	0.390221
H	5.034097	-2.532164	-1.348477
H	0.724320	4.156325	0.466803
H	-0.284177	3.547675	-0.850908
H	2.138360	5.403443	-1.181501
H	1.136373	4.789585	-2.507638
H	0.444025	5.866727	-1.299258
H	-4.926764	1.534771	0.734413
H	-0.937364	1.018096	2.833606
H	-2.058524	1.272370	4.178360
H	-1.893874	-0.344622	3.475228
H	-5.387131	-1.238323	-2.797830
H	-6.213547	0.229983	-3.349781
H	-4.453469	0.094432	-3.514051
H	-1.497657	-2.123629	-1.765324

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	1.765399
S1	N10	1.654619
S1	O2	1.444909
S1	O3	1.444393
O4	C21	1.439947
O4	C19	1.321505
O5	C19	1.207431
O6	C20	1.214168
O7	C27	1.426626
O7	C24	1.321558
O8	C28	1.426143
O8	C25	1.322056
N9	C18	1.453266
N9	C15	1.345362
N9	N11	1.325595
N10	C20	1.373217
N10	H30	1.031089
N11	C17	1.315963
N12	C22	1.381733
N12	C20	1.369377
N12	H46	1.011521
N13	C24	1.329419
N13	C22	1.320313
N14	C25	1.325865
N14	C22	1.319382
C15	C16	1.388928
C16	C19	1.464604
C16	C17	1.398518
C17	H29	1.077720
C18	H32	1.085236
C18	H31	1.084846
C18	H33	1.083847
C21	C23	1.506207
C21	H35	1.091274
C21	H34	1.091031
C23	H36	1.089807
C23	H37	1.089790
C23	H38	1.089583
C24	C26	1.384013
C25	C26	1.389562
C26	H39	1.079833
C27	H42	1.089812
C27	H40	1.089597
C27	H41	1.086105
C28	H43	1.089369
C28	H45	1.089263
C28	H44	1.086236

Solvation input


CPCM Dielectric	-0.04275523Eh
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	-1797.80077159	Eh
Nuclear Repulsion	3101.53485603	Eh
Electronic Energy	-4899.33562762	Eh
One Electron Energy	-8632.34364176	Eh
Two Electron Energy	3733.00801414	Eh
Potential Energy	-3589.16551900	Eh
Kinetic Energy	1791.36474741	Eh
Virial Ratio	2.00359280
Dispersion correction	-0.025693369	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.19830	4.19950	-1.99881
y	15.81549	-13.99082	1.82467
z	-7.82354	6.15486	-1.66868
μ [Debye]			8.08161

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.80077159	Eh
Final Single Point Energy	-1797.82646496
CPCM Dielectric	-0.04275523	Eh
Nuclear Repulsion	3101.53485603	Eh
Dispersion correction	-0.025693369	Eh

Report data

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