pyrazosulfuron_CONF100_water

Title:	pyrazosulfuron_CONF100_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426476
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_CONF100_water
S	1.830905	-0.722221	-1.350116
O	2.073858	-1.979685	-2.019248
O	1.938935	0.508164	-2.099775
O	1.352194	1.887923	0.360338
O	2.608871	2.381656	2.145234
O	0.616576	-2.545805	0.580323
O	-2.947278	1.898880	-2.055002
O	-5.798457	-0.327121	0.851457
N	3.774763	-1.590114	0.391345
N	0.305824	-0.711523	-0.713591
N	4.466863	-1.255602	1.470752
N	-1.430864	-1.592936	0.549520
N	-2.159187	0.182205	-0.764715
N	-3.607560	-0.962148	0.706300
C	2.875039	-0.639377	0.069804
C	3.003421	0.376885	1.009804
C	4.018131	-0.081189	1.854922
C	4.061324	-2.875317	-0.225402
C	2.307248	1.647224	1.232038
C	-0.120957	-1.679261	0.156996
C	0.578708	3.093664	0.502993
C	-2.437456	-0.743227	0.138288
C	-0.578406	2.902692	1.453444
C	-3.164683	0.968412	-1.140827
C	-4.596692	-0.164534	0.327416
C	-4.437242	0.846529	-0.613151
C	-1.666127	1.976888	-2.673266
C	-6.006782	-1.370275	1.802012
H	4.427621	0.406317	2.724597
H	-0.367759	0.005537	-1.016724
H	4.443783	-2.750461	-1.233357
H	3.177917	-3.505089	-0.235553
H	4.824465	-3.344680	0.384623
H	0.227772	3.316161	-0.502505
H	1.219714	3.918130	0.814047
H	-0.245761	2.722731	2.475054
H	-1.186412	3.807360	1.455703
H	-1.217869	2.073950	1.147605
H	-5.252489	1.485314	-0.919039
H	-0.888292	2.245661	-1.958349
H	-1.399875	1.046132	-3.173877
H	-1.742443	2.768140	-3.413176
H	-7.058378	-1.315898	2.068654
H	-5.795668	-2.350668	1.376734
H	-5.402315	-1.226159	2.696673
H	-1.709099	-2.292819	1.225203

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	1.764441
S1	N10	1.652619
S1	O2	1.444984
S1	O3	1.444821
O4	C21	1.439598
O4	C19	1.315266
O5	C19	1.210080
O6	C20	1.214108
O7	C27	1.424670
O7	C24	1.322404
O8	C28	1.426578
O8	C25	1.321095
N9	C18	1.454043
N9	C15	1.347885
N9	N11	1.325149
N10	C20	1.369883
N10	H30	1.029456
N11	C17	1.314608
N12	C22	1.379980
N12	C20	1.370176
N12	H46	1.011829
N13	C24	1.330640
N13	C22	1.322601
N14	C25	1.325942
N14	C22	1.318980
C15	C16	1.390277
C16	C19	1.465539
C16	C17	1.397746
C17	H29	1.077812
C18	H31	1.085282
C18	H32	1.084953
C18	H33	1.083889
C21	C23	1.509550
C21	H35	1.089673
C21	H34	1.087974
C23	H38	1.090534
C23	H37	1.090000
C23	H36	1.089369
C24	C26	1.383005
C25	C26	1.390086
C26	H39	1.079927
C27	H40	1.090125
C27	H41	1.089866
C27	H42	1.085988
C28	H44	1.089312
C28	H45	1.089297
C28	H43	1.086236

Solvation input


CPCM Dielectric	-0.04563102Eh
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	-1797.79796142	Eh
Nuclear Repulsion	3117.94861514	Eh
Electronic Energy	-4915.74657656	Eh
One Electron Energy	-8663.77322711	Eh
Two Electron Energy	3748.02665055	Eh
Potential Energy	-3589.16076453	Eh
Kinetic Energy	1791.36280311	Eh
Virial Ratio	2.00359233
Dispersion correction	-0.027874000	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.59863	9.31458	-3.28404
y	7.36308	-6.99887	0.36421
z	3.90953	-3.90520	0.00433
μ [Debye]			8.39855

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.79796142	Eh
Final Single Point Energy	-1797.82583542
CPCM Dielectric	-0.04563102	Eh
Nuclear Repulsion	3117.94861514	Eh
Dispersion correction	-0.027874000	Eh

Report data

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