pyrazosulfuron_CONF26_gas

Title:	pyrazosulfuron_CONF26_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426628
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_CONF26_gas
S	1.748888	-0.886668	1.482028
O	1.719994	0.305449	2.290279
O	2.204112	-2.139579	2.026680
O	2.170092	2.690576	-1.529770
O	0.723406	1.744170	-0.105785
O	0.637195	-2.781057	-0.506532
O	-3.090084	1.743187	1.786405
O	-5.693079	-0.507534	-1.329535
N	3.655838	-1.361738	-0.458949
N	0.200828	-1.050118	0.905768
N	4.259385	-0.828349	-1.510770
N	-1.436180	-1.892999	-0.510692
N	-2.242073	-0.059297	0.670336
N	-3.561654	-1.205648	-0.915623
C	2.688412	-0.558558	0.020082
C	2.668520	0.572964	-0.782649
C	3.683583	0.334761	-1.718397
C	4.076763	-2.683639	-0.029981
C	1.746292	1.709215	-0.739365
C	-0.130405	-1.966101	-0.056772
C	1.361429	3.866166	-1.628522
C	-2.450944	-1.005873	-0.227927
C	1.593200	4.818329	-0.474873
C	-3.246849	0.779593	0.901878
C	-4.555523	-0.364149	-0.672393
C	-4.463483	0.675030	0.245516
C	-1.839871	1.867493	2.456237
C	-5.798745	-1.557029	-2.277880
H	4.000853	0.964368	-2.533549
H	-0.470272	-0.302026	1.112743
H	4.523340	-2.650007	0.959478
H	4.814856	-3.012183	-0.753287
H	3.231889	-3.364557	-0.023149
H	0.307225	3.593874	-1.703547
H	1.659581	4.324409	-2.570812
H	2.644578	5.092506	-0.393514
H	1.021917	5.732398	-0.639770
H	1.270978	4.390245	0.472555
H	-5.280400	1.354366	0.433596
H	-1.023947	2.060428	1.760515
H	-1.952666	2.715512	3.126025
H	-1.606849	0.979084	3.044831
H	-5.069755	-1.451095	-3.081763
H	-5.666573	-2.535782	-1.816209
H	-6.802606	-1.481998	-2.687226
H	-1.661616	-2.577372	-1.216841

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	1.768516
S1	N10	1.659904
S1	O2	1.440572
S1	O3	1.440021
O4	C21	1.430280
O4	C19	1.329442
O5	C19	1.203720
O6	C20	1.206502
O7	C27	1.423783
O7	C24	1.317375
O8	C28	1.418437
O8	C25	1.321525
N9	C18	1.452107
N9	C15	1.345541
N9	N11	1.324802
N10	C20	1.369388
N10	H30	1.026087
N11	C17	1.314337
N12	C20	1.384354
N12	C22	1.377205
N12	H46	1.008878
N13	C24	1.329257
N13	C22	1.321556
N14	C25	1.324786
N14	C22	1.321557
C15	C16	1.387485
C16	C19	1.464051
C16	C17	1.400970
C17	H29	1.077747
C18	H31	1.086090
C18	H33	1.085130
C18	H32	1.084386
C21	C23	1.513684
C21	H34	1.091383
C21	H35	1.089400
C23	H37	1.090448
C23	H36	1.089582
C23	H38	1.088441
C24	C26	1.386342
C25	C26	1.389576
C26	H39	1.078993
C27	H42	1.090877
C27	H40	1.089488
C27	H41	1.086497
C28	H43	1.090356
C28	H44	1.090214
C28	H45	1.086706

Total SCF energy

	Value	Units
Total Energy	-1797.78160223	Eh
Nuclear Repulsion	3079.30224878	Eh
Electronic Energy	-4877.08385102	Eh
One Electron Energy	-8587.13891426	Eh
Two Electron Energy	3710.05506325	Eh
Potential Energy	-3589.20796317	Eh
Kinetic Energy	1791.42636094	Eh
Virial Ratio	2.00354759
Dispersion correction	-0.025497987	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.13178	3.82305	-1.30873
y	13.36407	-12.45372	0.91035
z	-6.02672	4.86625	-1.16047
μ [Debye]			5.01205

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.78160223	Eh
Final Single Point Energy	-1797.80710022
Nuclear Repulsion	3079.30224878	Eh
Dispersion correction	-0.025497987	Eh

Report data

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