pyrazosulfuron_CONF82_gas

Title:	pyrazosulfuron_CONF82_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426571
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_CONF82_gas
S	1.705220	-1.381234	1.083146
O	1.628404	-0.622204	2.304780
O	2.185872	-2.738753	1.083484
O	2.054548	3.115436	-0.241638
O	0.632487	1.655009	0.677489
O	0.684231	-2.318925	-1.536094
O	-3.217898	0.779497	2.309521
O	-5.715273	-0.089243	-1.506862
N	3.658941	-0.989538	-0.829335
N	0.173111	-1.324494	0.446944
N	4.259876	-0.064703	-1.563403
N	-1.416157	-1.555340	-1.231130
N	-2.296267	-0.384620	0.574919
N	-3.562745	-0.828894	-1.366336
C	2.659663	-0.469240	-0.093691
C	2.614456	0.888375	-0.376151
C	3.649651	1.069676	-1.302665
C	4.117132	-2.361722	-0.954403
C	1.657795	1.891989	0.093838
C	-0.114931	-1.776129	-0.813427
C	1.194198	4.203463	0.104184
C	-2.464650	-0.891342	-0.634030
C	1.821187	5.471534	-0.423430
C	-3.332888	0.255389	1.106603
C	-4.588490	-0.189620	-0.823639
C	-4.540636	0.389151	0.438679
C	-1.974024	0.669172	2.994227
C	-5.774462	-0.667402	-2.800877
H	3.957567	1.980949	-1.788826
H	-0.524566	-0.740613	0.922225
H	4.536245	-2.720918	-0.019122
H	4.885282	-2.352065	-1.719724
H	3.298367	-3.007099	-1.255873
H	1.072626	4.246939	1.188971
H	0.203359	4.046069	-0.328536
H	1.928272	5.444434	-1.507491
H	1.187766	6.321986	-0.172341
H	2.803288	5.646033	0.014877
H	-5.382913	0.907714	0.869869
H	-1.166871	1.159481	2.451171
H	-2.122962	1.167311	3.948200
H	-1.703239	-0.371885	3.175964
H	-5.613193	-1.745311	-2.770950
H	-6.776000	-0.460875	-3.168607
H	-5.041002	-0.225336	-3.475807
H	-1.612161	-1.899356	-2.159098

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	1.768513
S1	N10	1.659919
S1	O2	1.440284
S1	O3	1.440099
O4	C21	1.429545
O4	C19	1.329203
O5	C19	1.203356
O6	C20	1.206456
O7	C27	1.424155
O7	C24	1.317165
O8	C28	1.418537
O8	C25	1.321556
N9	C18	1.452057
N9	C15	1.345525
N9	N11	1.324877
N10	C20	1.369481
N10	H30	1.026432
N11	C17	1.314220
N12	C20	1.384346
N12	C22	1.377229
N12	H46	1.008905
N13	C24	1.329241
N13	C22	1.321619
N14	C25	1.324894
N14	C22	1.321357
C15	C16	1.387424
C16	C19	1.464012
C16	C17	1.401045
C17	H29	1.077768
C18	H31	1.086015
C18	H33	1.085252
C18	H32	1.084373
C21	C23	1.509800
C21	H35	1.092603
C21	H34	1.092443
C23	H37	1.089741
C23	H36	1.089674
C23	H38	1.089534
C24	C26	1.386604
C25	C26	1.389501
C26	H39	1.079010
C27	H42	1.090941
C27	H40	1.089407
C27	H41	1.086457
C28	H45	1.090374
C28	H43	1.090317
C28	H44	1.086719

Total SCF energy

	Value	Units
Total Energy	-1797.78211350	Eh
Nuclear Repulsion	3064.90193804	Eh
Electronic Energy	-4862.68405154	Eh
One Electron Energy	-8558.33343415	Eh
Two Electron Energy	3695.64938261	Eh
Potential Energy	-3589.20628681	Eh
Kinetic Energy	1791.42417331	Eh
Virial Ratio	2.00354910
Dispersion correction	-0.025032587	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.57882	3.28723	-1.29159
y	16.34922	-15.03154	1.31769
z	-4.66067	3.82818	-0.83249
μ [Debye]			5.14521

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.7821135	Eh
Final Single Point Energy	-1797.80714609
Nuclear Repulsion	3064.90193804	Eh
Dispersion correction	-0.025032587	Eh

Report data

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