pyrazosulfuron_CONF36_gas

Title:	pyrazosulfuron_CONF36_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426617
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_CONF36_gas
S	1.871121	-0.925070	-1.503235
O	2.318573	-2.204425	-1.989960
O	1.905955	0.241380	-2.347301
O	2.174593	2.685631	1.499933
O	0.837042	1.772319	-0.046385
O	0.637690	-2.727620	0.496869
O	-2.873211	1.839734	-2.039786
O	-5.635594	-0.231062	1.063148
N	3.679596	-1.384898	0.532994
N	0.296181	-1.036066	-0.988429
N	4.234591	-0.843935	1.607659
N	-1.406610	-1.779407	0.407010
N	-2.116871	0.044183	-0.848648
N	-3.518324	-1.011317	0.730424
C	2.750486	-0.576202	-0.008213
C	2.703961	0.567390	0.776607
C	3.664341	0.329026	1.768606
C	4.099295	-2.721364	0.149797
C	1.801984	1.715307	0.670908
C	-0.090837	-1.906907	-0.004583
C	1.360124	3.859355	1.564537
C	-2.382725	-0.868445	0.069629
C	0.131032	3.662965	2.427008
C	-3.085432	0.909639	-1.131770
C	-4.475463	-0.143812	0.436238
C	-4.321830	0.865976	-0.505786
C	-1.603029	1.902457	-2.680784
C	-5.808417	-1.257587	2.026693
H	3.946788	0.966398	2.590463
H	-0.345947	-0.275544	-1.238648
H	4.580083	-2.716660	-0.823993
H	3.246661	-3.392643	0.129542
H	4.807609	-3.040771	0.906246
H	1.083728	4.181126	0.559157
H	2.012224	4.618828	1.993888
H	-0.397142	4.612060	2.524229
H	-0.559195	2.943188	1.990814
H	0.399093	3.328642	3.429073
H	-5.109406	1.566619	-0.736225
H	-1.670875	2.732773	-3.378160
H	-0.798836	2.090127	-1.970554
H	-1.385694	0.989232	-3.236506
H	-5.703445	-2.249128	1.585484
H	-5.097575	-1.166159	2.848398
H	-6.819187	-1.135342	2.406720
H	-1.674001	-2.434184	1.126524

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	1.769204
S1	N10	1.660657
S1	O3	1.440231
S1	O2	1.440092
O4	C21	1.430091
O4	C19	1.329529
O5	C19	1.203691
O6	C20	1.206555
O7	C27	1.424140
O7	C24	1.317045
O8	C28	1.418464
O8	C25	1.321564
N9	C18	1.452284
N9	C15	1.345414
N9	N11	1.324977
N10	C20	1.369708
N10	H30	1.026319
N11	C17	1.314126
N12	C20	1.384530
N12	C22	1.377127
N12	H46	1.008926
N13	C24	1.329392
N13	C22	1.321666
N14	C25	1.324849
N14	C22	1.321608
C15	C16	1.387771
C16	C19	1.463710
C16	C17	1.401146
C17	H29	1.077714
C18	H31	1.086023
C18	H32	1.085362
C18	H33	1.084410
C21	C23	1.514296
C21	H34	1.091201
C21	H35	1.089209
C23	H36	1.090505
C23	H38	1.089845
C23	H37	1.088466
C24	C26	1.386522
C25	C26	1.389491
C26	H39	1.079017
C27	H42	1.090890
C27	H41	1.089208
C27	H40	1.086444
C28	H44	1.090346
C28	H43	1.090339
C28	H45	1.086748

Total SCF energy

	Value	Units
Total Energy	-1797.78131048	Eh
Nuclear Repulsion	3093.51218841	Eh
Electronic Energy	-4891.29349889	Eh
One Electron Energy	-8615.50024373	Eh
Two Electron Energy	3724.20674484	Eh
Potential Energy	-3589.20543445	Eh
Kinetic Energy	1791.42412398	Eh
Virial Ratio	2.00354868
Dispersion correction	-0.025788184	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.68929	7.26669	-1.42260
y	11.07879	-10.16200	0.91680
z	10.22104	-9.01109	1.20995
μ [Debye]			5.28808

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.78131048	Eh
Final Single Point Energy	-1797.80709866
Nuclear Repulsion	3093.51218841	Eh
Dispersion correction	-0.025788184	Eh

Report data

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