pyrazosulfuron_CONF83_water

Title:	pyrazosulfuron_CONF83_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426399
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_CONF83_water
S	1.877515	-1.680036	1.124495
O	1.855070	-1.037463	2.418841
O	2.468455	-2.991889	0.996600
O	1.153859	2.703905	-0.444579
O	0.443805	1.176858	1.025191
O	0.799672	-2.534029	-1.448980
O	-2.874080	0.534660	2.615115
O	-4.755954	1.288284	-1.559310
N	3.704862	-0.928394	-0.804439
N	0.302327	-1.724985	0.615193
N	4.073510	0.080051	-1.582657
N	-1.210820	-1.553384	-1.144265
N	-2.058406	-0.555185	0.774821
N	-2.987991	-0.147847	-1.355905
C	2.642992	-0.600137	-0.046747
C	2.306305	0.711678	-0.359955
C	3.244891	1.071129	-1.332687
C	4.435811	-2.180947	-0.910794
C	1.209025	1.530568	0.160204
C	0.013741	-1.981703	-0.706731
C	0.086888	3.595777	-0.067052
C	-2.123571	-0.710763	-0.534145
C	0.234743	4.859347	-0.872651
C	-2.912960	0.309182	1.313489
C	-3.856341	0.686812	-0.800023
C	-3.862275	0.977324	0.558837
C	-1.902001	-0.139878	3.412302
C	-4.761791	1.033043	-2.963026
H	3.345245	2.009339	-1.853421
H	-0.391435	-1.174735	1.143538
H	3.787043	-2.974520	-1.268233
H	4.877767	-2.458880	0.040622
H	5.227458	-2.016795	-1.632850
H	0.145035	3.804249	1.002323
H	-0.872399	3.113817	-0.266692
H	-0.574169	5.540033	-0.608699
H	1.176818	5.364918	-0.661486
H	0.171562	4.667145	-1.943540
H	-4.563183	1.671553	0.998196
H	-2.011819	-1.222542	3.355187
H	-0.887490	0.144879	3.134540
H	-2.087905	0.181071	4.433409
H	-3.825076	1.334339	-3.430542
H	-4.954191	-0.016674	-3.181517
H	-5.571390	1.635499	-3.364971
H	-1.366440	-1.706411	-2.132778

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	1.767468
S1	N10	1.656088
S1	O2	1.445246
S1	O3	1.444481
O4	C21	1.440968
O4	C19	1.321183
O5	C19	1.207839
O6	C20	1.213954
O7	C27	1.426691
O7	C24	1.321583
O8	C28	1.426745
O8	C25	1.321964
N9	C18	1.454128
N9	C15	1.345146
N9	N11	1.326079
N10	C20	1.377196
N10	H30	1.031130
N11	C17	1.315800
N12	C22	1.383969
N12	C20	1.369103
N12	H46	1.012321
N13	C24	1.329495
N13	C22	1.319789
N14	C25	1.326534
N14	C22	1.318858
C15	C16	1.390078
C16	C19	1.464640
C16	C17	1.398698
C17	H29	1.077716
C18	H31	1.085551
C18	H32	1.085248
C18	H33	1.083981
C21	C23	1.505809
C21	H35	1.091958
C21	H34	1.091057
C23	H38	1.089833
C23	H37	1.089816
C23	H36	1.089653
C24	C26	1.384598
C25	C26	1.389580
C26	H39	1.079936
C27	H40	1.089717
C27	H41	1.089711
C27	H42	1.086383
C28	H43	1.089397
C28	H44	1.089340
C28	H45	1.086261

Solvation input


CPCM Dielectric	-0.04335434Eh
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	-1797.79892267	Eh
Nuclear Repulsion	3148.25423803	Eh
Electronic Energy	-4946.05316070	Eh
One Electron Energy	-8725.58220623	Eh
Two Electron Energy	3779.52904552	Eh
Potential Energy	-3589.14860930	Eh
Kinetic Energy	1791.34968663	Eh
Virial Ratio	2.00360021
Dispersion correction	-0.027162023	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.90453	5.81909	-2.08545
y	17.09402	-14.83265	2.26137
z	-5.87440	4.46993	-1.40447
μ [Debye]			8.59542

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.79892267	Eh
Final Single Point Energy	-1797.82608469
CPCM Dielectric	-0.04335434	Eh
Nuclear Repulsion	3148.25423803	Eh
Dispersion correction	-0.027162023	Eh

Report data

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