pyrazosulfuron_CONF18_gas

Title:	pyrazosulfuron_CONF18_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426636
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_CONF18_gas
S	1.721541	-1.745430	0.756992
O	1.579962	-1.399761	2.147791
O	2.196798	-3.046295	0.362803
O	2.053910	2.955747	0.744673
O	0.665108	1.268564	1.231569
O	0.859895	-1.793658	-2.073886
O	-3.228394	0.130841	2.306314
O	-5.418255	0.732141	-1.741860
N	3.789269	-0.825342	-0.825166
N	0.227264	-1.463827	0.087895
N	4.417796	0.268828	-1.229472
N	-1.235642	-1.062267	-1.673061
N	-2.215342	-0.477942	0.352396
N	-3.324054	-0.171353	-1.708767
C	2.739628	-0.534165	-0.035692
C	2.689256	0.848531	0.074499
C	3.773798	1.283683	-0.698545
C	4.269753	-2.105257	-1.314576
C	1.691111	1.676732	0.752144
C	0.023274	-1.472030	-1.266443
C	1.153839	3.907875	1.317960
C	-2.299833	-0.550656	-0.964540
C	0.022957	4.272751	0.379068
C	-3.262305	0.032069	0.993345
C	-4.362226	0.330454	-1.056383
C	-4.398926	0.462831	0.326341
C	-2.054964	-0.280833	2.999567
C	-5.390124	0.621795	-3.155364
H	4.095306	2.294791	-0.887497
H	-0.491398	-1.033047	0.680759
H	5.096155	-1.880099	-1.979424
H	3.483479	-2.619929	-1.857541
H	4.616239	-2.732066	-0.498468
H	1.775334	4.777804	1.526074
H	0.766613	3.534862	2.267511
H	0.402019	4.635413	-0.575899
H	-0.639010	3.428693	0.195057
H	-0.572699	5.069990	0.824353
H	-5.250676	0.874268	0.845485
H	-1.848646	-1.341637	2.851456
H	-1.183033	0.298781	2.699974
H	-2.262550	-0.104463	4.051199
H	-4.583521	1.211616	-3.591075
H	-5.277775	-0.412786	-3.479422
H	-6.346569	1.007310	-3.498335
H	-1.365416	-1.078136	-2.673453

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	1.769749
S1	N10	1.661281
S1	O2	1.440088
S1	O3	1.439967
O4	C21	1.430152
O4	C19	1.329496
O5	C19	1.203799
O6	C20	1.206376
O7	C27	1.423732
O7	C24	1.317116
O8	C28	1.418084
O8	C25	1.321525
N9	C18	1.452091
N9	C15	1.345288
N9	N11	1.325035
N10	C20	1.369639
N10	H30	1.026418
N11	C17	1.313982
N12	C20	1.384960
N12	C22	1.377044
N12	H46	1.008899
N13	C24	1.329307
N13	C22	1.321645
N14	C25	1.324846
N14	C22	1.321655
C15	C16	1.387994
C16	C19	1.463357
C16	C17	1.401137
C17	H29	1.077687
C18	H33	1.085806
C18	H32	1.085323
C18	H31	1.084278
C21	C23	1.514446
C21	H35	1.091206
C21	H34	1.089194
C23	H38	1.090264
C23	H36	1.089575
C23	H37	1.088345
C24	C26	1.386491
C25	C26	1.389531
C26	H39	1.079013
C27	H40	1.090784
C27	H41	1.089023
C27	H42	1.086337
C28	H43	1.090111
C28	H44	1.089951
C28	H45	1.086756

Total SCF energy

	Value	Units
Total Energy	-1797.78101959	Eh
Nuclear Repulsion	3099.45069678	Eh
Electronic Energy	-4897.23171637	Eh
One Electron Energy	-8627.36094586	Eh
Two Electron Energy	3730.12922949	Eh
Potential Energy	-3589.21106515	Eh
Kinetic Energy	1791.43004556	Eh
Virial Ratio	2.00354520
Dispersion correction	-0.025938136	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.36432	7.03559	-1.32873
y	15.31170	-13.77245	1.53925
z	-2.05170	1.51661	-0.53508
μ [Debye]			5.34452

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.78101959	Eh
Final Single Point Energy	-1797.80695773
Nuclear Repulsion	3099.45069678	Eh
Dispersion correction	-0.025938136	Eh

Report data

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