pyrazosulfuron_CONF13_gas

Title:	pyrazosulfuron_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426641
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_CONF13_gas
S	1.632875	-0.686341	1.639760
O	1.590117	0.610476	2.265498
O	1.988803	-1.861848	2.391425
O	2.608849	2.555689	-1.560326
O	0.889553	1.764077	-0.361199
O	0.570742	-2.849937	-0.088914
O	-3.166131	2.041244	1.246270
O	-5.801740	-0.855030	-1.246025
N	3.646286	-1.502846	-0.069886
N	0.128084	-0.882095	0.965995
N	4.370840	-1.123442	-1.111456
N	-1.489659	-1.961397	-0.305716
N	-2.302726	0.065346	0.493857
N	-3.641151	-1.410871	-0.772160
C	2.701738	-0.594083	0.235711
C	2.831189	0.445167	-0.672937
C	3.901004	0.046723	-1.484203
C	3.946599	-2.785103	0.541216
C	1.995699	1.639195	-0.818486
C	-0.194601	-1.957514	0.182226
C	1.922387	3.785820	-1.807875
C	-2.516031	-1.052243	-0.178836
C	2.038176	4.747103	-0.643971
C	-3.322640	0.913631	0.583257
C	-4.648145	-0.555786	-0.675190
C	-4.554804	0.652988	0.003824
C	-1.899568	2.329077	1.829159
C	-5.914998	-2.088508	-1.937068
H	4.328430	0.565231	-2.326866
H	-0.527284	-0.094317	1.007997
H	4.700574	-3.247278	-0.086312
H	3.057510	-3.405874	0.574674
H	4.336458	-2.655538	1.546761
H	0.876552	3.592879	-2.053305
H	2.406748	4.195261	-2.693594
H	1.528698	4.372397	0.241805
H	3.080700	4.937215	-0.390649
H	1.581987	5.699924	-0.914342
H	-5.383131	1.340551	0.076817
H	-2.019998	3.288208	2.325006
H	-1.613237	1.580596	2.569248
H	-1.114925	2.404714	1.077526
H	-5.746918	-2.939671	-1.276742
H	-6.933155	-2.119566	-2.315716
H	-5.215212	-2.152057	-2.770735
H	-1.713633	-2.772802	-0.861914

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	1.767013
S1	N10	1.660324
S1	O2	1.440524
S1	O3	1.439966
O4	C21	1.430291
O4	C19	1.329000
O5	C19	1.203439
O6	C20	1.206518
O7	C27	1.423653
O7	C24	1.317419
O8	C28	1.418392
O8	C25	1.321431
N9	C18	1.451832
N9	C15	1.345887
N9	N11	1.324309
N10	C20	1.369286
N10	H30	1.025605
N11	C17	1.314904
N12	C20	1.383936
N12	C22	1.376989
N12	H46	1.008910
N13	C24	1.329588
N13	C22	1.321749
N14	C25	1.324617
N14	C22	1.321568
C15	C16	1.386521
C16	C19	1.464558
C16	C17	1.400505
C17	H29	1.077787
C18	H33	1.086231
C18	H32	1.084876
C18	H31	1.084378
C21	C23	1.513983
C21	H34	1.091436
C21	H35	1.089379
C23	H38	1.090448
C23	H37	1.089574
C23	H36	1.088380
C24	C26	1.386328
C25	C26	1.389571
C26	H39	1.078979
C27	H41	1.090844
C27	H42	1.089191
C27	H40	1.086416
C28	H43	1.090303
C28	H45	1.090293
C28	H44	1.086730

Total SCF energy

	Value	Units
Total Energy	-1797.78180223	Eh
Nuclear Repulsion	3064.22555814	Eh
Electronic Energy	-4862.00736037	Eh
One Electron Energy	-8556.99494774	Eh
Two Electron Energy	3694.98758738	Eh
Potential Energy	-3589.20670491	Eh
Kinetic Energy	1791.42490268	Eh
Virial Ratio	2.00354852
Dispersion correction	-0.025257680	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.84222	2.66807	-1.17415
y	12.46769	-11.71009	0.75759
z	-6.68394	5.45048	-1.23347
μ [Debye]			4.73757

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.78180223	Eh
Final Single Point Energy	-1797.80705991
Nuclear Repulsion	3064.22555814	Eh
Dispersion correction	-0.025257680	Eh

Report data

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