pyrazosulfuron_CONF60_gas

Title:	pyrazosulfuron_CONF60_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426591
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_CONF60_gas
S	1.784666	-0.920021	-1.481574
O	2.241792	-2.192953	-1.975936
O	1.786317	0.247543	-2.325026
O	2.211969	2.776744	1.368625
O	0.753632	1.786095	-0.006807
O	0.601062	-2.759325	0.517208
O	-3.036713	1.725278	-1.989927
O	-5.775922	-0.519137	1.011039
N	3.628857	-1.353947	0.529749
N	0.220583	-1.053381	-0.940868
N	4.211687	-0.790344	1.577278
N	-1.470477	-1.873029	0.425873
N	-2.230148	-0.057852	-0.813022
N	-3.619776	-1.201446	0.714512
C	2.689616	-0.553778	-0.007504
C	2.668069	0.608511	0.749292
C	3.651930	0.390127	1.722307
C	4.041635	-2.695592	0.159319
C	1.771047	1.760205	0.635177
C	-0.148128	-1.952111	0.024309
C	1.414817	3.963480	1.393972
C	-2.477041	-0.997976	0.082441
C	2.111728	4.966483	2.281978
C	-3.229437	0.769113	-1.104691
C	-4.607160	-0.371532	0.412065
C	-4.477111	0.659580	-0.510228
C	-1.753197	1.859821	-2.591920
C	-5.922048	-1.561628	1.961734
H	3.956550	1.045918	2.521557
H	-0.438529	-0.305494	-1.183346
H	4.518404	-2.702132	-0.816637
H	3.186996	-3.364076	0.149352
H	4.752597	-3.010205	0.915402
H	0.415882	3.731466	1.771207
H	1.298278	4.351622	0.379477
H	3.102774	5.214983	1.903635
H	1.528302	5.886093	2.319490
H	2.215737	4.595734	3.301421
H	-5.289222	1.329578	-0.746702
H	-1.840640	2.698897	-3.276623
H	-0.979378	2.071920	-1.854927
H	-1.475825	0.968494	-3.156671
H	-5.758298	-2.543193	1.515826
H	-5.236416	-1.443076	2.801484
H	-6.946408	-1.491654	2.317892
H	-1.724138	-2.549550	1.130056

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	1.768036
S1	N10	1.660272
S1	O3	1.440354
S1	O2	1.440040
O4	C21	1.429838
O4	C19	1.328800
O5	C19	1.203307
O6	C20	1.206578
O7	C27	1.424047
O7	C24	1.317208
O8	C28	1.418436
O8	C25	1.321575
N9	C18	1.451763
N9	C15	1.345766
N9	N11	1.324634
N10	C20	1.369390
N10	H30	1.025943
N11	C17	1.314486
N12	C20	1.384238
N12	C22	1.377256
N12	H46	1.008909
N13	C24	1.329481
N13	C22	1.321606
N14	C25	1.324824
N14	C22	1.321649
C15	C16	1.387127
C16	C19	1.464264
C16	C17	1.400868
C17	H29	1.077801
C18	H31	1.086205
C18	H32	1.085071
C18	H33	1.084486
C21	C23	1.510051
C21	H34	1.092707
C21	H35	1.092445
C23	H38	1.089742
C23	H37	1.089714
C23	H36	1.089526
C24	C26	1.386389
C25	C26	1.389507
C26	H39	1.079047
C27	H42	1.091028
C27	H41	1.089468
C27	H40	1.086514
C28	H44	1.090562
C28	H43	1.090467
C28	H45	1.086765

Total SCF energy

	Value	Units
Total Energy	-1797.78224491	Eh
Nuclear Repulsion	3060.70205791	Eh
Electronic Energy	-4858.48430281	Eh
One Electron Energy	-8549.94046658	Eh
Two Electron Energy	3691.45616377	Eh
Potential Energy	-3589.20381243	Eh
Kinetic Energy	1791.42156752	Eh
Virial Ratio	2.00355063
Dispersion correction	-0.024958935	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.16461	2.87386	-1.29074
y	13.77449	-12.81274	0.96175
z	9.71788	-8.54017	1.17771
μ [Debye]			5.06959

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.78224491	Eh
Final Single Point Energy	-1797.80720384
Nuclear Repulsion	3060.70205791	Eh
Dispersion correction	-0.024958935	Eh

Report data

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