pyrazosulfuron_CONF17_gas

Title:	pyrazosulfuron_CONF17_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426637
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_CONF17_gas
S	1.733640	-1.757817	0.763917
O	1.591634	-1.416977	2.155756
O	2.216531	-3.054761	0.366211
O	2.008079	2.951233	0.710637
O	0.656118	1.248942	1.246667
O	0.869710	-1.801264	-2.066710
O	-3.208642	0.121421	2.322660
O	-5.362896	0.827347	-1.728506
N	3.792786	-0.821561	-0.819154
N	0.236823	-1.483187	0.096991
N	4.409213	0.277657	-1.228798
N	-1.221504	-1.059641	-1.662695
N	-2.199493	-0.482253	0.365410
N	-3.290843	-0.125189	-1.696637
C	2.741816	-0.538371	-0.028543
C	2.676175	0.844271	0.075267
C	3.754992	1.287638	-0.701259
C	4.286493	-2.097989	-1.304812
C	1.668807	1.666159	0.747341
C	0.034081	-1.480948	-1.257763
C	1.095041	3.899735	1.270217
C	-2.278376	-0.535152	-0.952588
C	-0.057422	4.213081	0.339020
C	-3.236525	0.045649	1.008157
C	-4.318801	0.395294	-1.042922
C	-4.357062	0.516400	0.340843
C	-2.059305	-0.354009	3.017061
C	-5.339218	0.710984	-3.141769
H	4.065369	2.301356	-0.894841
H	-0.481084	-1.053206	0.691324
H	5.106682	-1.865687	-1.975020
H	3.504002	-2.625060	-1.841385
H	4.645066	-2.716357	-0.487280
H	1.700560	4.788485	1.442915
H	0.730779	3.546294	2.236228
H	-0.655648	5.019682	0.764057
H	0.299986	4.543593	-0.636065
H	-0.711074	3.354037	0.199589
H	-5.200914	0.943516	0.860223
H	-2.276224	-0.206656	4.071377
H	-1.888081	-1.415763	2.834446
H	-1.164091	0.205747	2.749237
H	-6.281718	1.128290	-3.486071
H	-4.512157	1.269500	-3.581102
H	-5.263977	-0.328874	-3.461392
H	-1.347884	-1.062262	-2.663649

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	1.769593
S1	N10	1.661527
S1	O2	1.439984
S1	O3	1.439937
O4	C21	1.430533
O4	C19	1.329612
O5	C19	1.203717
O6	C20	1.206347
O7	C27	1.424501
O7	C24	1.316980
O8	C28	1.418243
O8	C25	1.321677
N9	C18	1.452198
N9	C15	1.345288
N9	N11	1.325168
N10	C20	1.369842
N10	H30	1.026404
N11	C17	1.313912
N12	C20	1.384905
N12	C22	1.377069
N12	H46	1.008904
N13	C24	1.329376
N13	C22	1.321416
N14	C25	1.324743
N14	C22	1.321654
C15	C16	1.388087
C16	C19	1.463548
C16	C17	1.401218
C17	H29	1.077698
C18	H33	1.085961
C18	H32	1.085360
C18	H31	1.084368
C21	C23	1.514425
C21	H35	1.091231
C21	H34	1.089199
C23	H36	1.090475
C23	H37	1.089848
C23	H38	1.088420
C24	C26	1.386549
C25	C26	1.389581
C26	H39	1.079013
C27	H41	1.090865
C27	H42	1.089250
C27	H40	1.086439
C28	H45	1.090470
C28	H44	1.090405
C28	H43	1.086736

Total SCF energy

	Value	Units
Total Energy	-1797.78085184	Eh
Nuclear Repulsion	3104.11009513	Eh
Electronic Energy	-4901.89094697	Eh
One Electron Energy	-8636.67383465	Eh
Two Electron Energy	3734.78288768	Eh
Potential Energy	-3589.20675127	Eh
Kinetic Energy	1791.42589943	Eh
Virial Ratio	2.00354743
Dispersion correction	-0.026069333	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.59553	7.25017	-1.34536
y	15.15587	-13.62437	1.53150
z	-2.18739	1.64593	-0.54146
μ [Debye]			5.36114

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.78085184	Eh
Final Single Point Energy	-1797.80692118
Nuclear Repulsion	3104.11009513	Eh
Dispersion correction	-0.026069333	Eh

Report data

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