pyrazosulfuron_CONF33_water

Title:	pyrazosulfuron_CONF33_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426443
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_CONF33_water
S	1.878489	-0.999213	1.537457
O	1.904780	0.185360	2.366180
O	2.440881	-2.229828	2.044183
O	1.575181	2.462363	-1.619720
O	0.501999	1.504038	0.097026
O	0.705366	-2.906971	-0.327325
O	-2.840284	1.693111	2.048620
O	-5.192472	0.131132	-1.633464
N	3.640650	-1.338207	-0.560866
N	0.288013	-1.232475	1.147937
N	4.069889	-0.777728	-1.682958
N	-1.335988	-1.942448	-0.355557
N	-2.089087	-0.136699	0.897657
N	-3.267482	-0.922228	-0.990019
C	2.642936	-0.624182	-0.007926
C	2.417358	0.471546	-0.830832
C	3.348668	0.308826	-1.861329
C	4.254264	-2.587019	-0.137519
C	1.398990	1.518383	-0.708893
C	-0.062460	-2.084232	0.128830
C	0.620772	3.540369	-1.675301
C	-2.267820	-0.946963	-0.129225
C	0.866873	4.586416	-0.614876
C	-2.981179	0.836524	1.051825
C	-4.161710	0.040279	-0.810337
C	-4.068988	0.980878	0.208282
C	-1.733508	1.550658	2.938425
C	-5.311529	-0.804431	-2.703509
H	3.512719	0.935536	-2.722665
H	-0.385606	-0.487733	1.385179
H	4.965616	-2.858734	-0.908982
H	3.508320	-3.369894	-0.048780
H	4.782522	-2.465252	0.802782
H	-0.392255	3.141063	-1.614627
H	0.755302	3.963981	-2.668348
H	0.676222	4.213949	0.389909
H	1.887094	4.966973	-0.660129
H	0.192895	5.425154	-0.791350
H	-4.796987	1.768199	0.335830
H	-1.738487	0.581874	3.437935
H	-0.783917	1.697098	2.424355
H	-1.854771	2.332438	3.682784
H	-4.458815	-0.754821	-3.379520
H	-5.423585	-1.824015	-2.336605
H	-6.210619	-0.518401	-3.241829
H	-1.552463	-2.563008	-1.124943

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	1.764436
S1	N10	1.654011
S1	O2	1.445921
S1	O3	1.444808
O4	C21	1.440862
O4	C19	1.323536
O5	C19	1.205945
O6	C20	1.214304
O7	C27	1.427235
O7	C24	1.321814
O8	C28	1.426341
O8	C25	1.322219
N9	C18	1.454399
N9	C15	1.345737
N9	N11	1.325697
N10	C20	1.373645
N10	H30	1.031837
N11	C17	1.316273
N12	C22	1.382218
N12	C20	1.369893
N12	H46	1.011885
N13	C24	1.329195
N13	C22	1.320212
N14	C25	1.326028
N14	C22	1.319433
C15	C16	1.388769
C16	C19	1.465541
C16	C17	1.398478
C17	H29	1.077765
C18	H33	1.085380
C18	H32	1.084989
C18	H31	1.083977
C21	C23	1.509729
C21	H34	1.090573
C21	H35	1.087974
C23	H38	1.090354
C23	H37	1.089827
C23	H36	1.088427
C24	C26	1.384099
C25	C26	1.389571
C26	H39	1.079873
C27	H40	1.089990
C27	H41	1.089695
C27	H42	1.086257
C28	H44	1.089370
C28	H43	1.089299
C28	H45	1.086262

Solvation input


CPCM Dielectric	-0.04100157Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1797.79866092	Eh
Nuclear Repulsion	3125.36300507	Eh
Electronic Energy	-4923.16166599	Eh
One Electron Energy	-8680.00613773	Eh
Two Electron Energy	3756.84447174	Eh
Potential Energy	-3589.16053308	Eh
Kinetic Energy	1791.36187216	Eh
Virial Ratio	2.00359324
Dispersion correction	-0.026515630	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.76783	4.69727	-2.07055
y	13.79501	-12.37563	1.41939
z	-6.87084	4.95316	-1.91768
μ [Debye]			8.02958

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.79866092	Eh
Final Single Point Energy	-1797.82517655
CPCM Dielectric	-0.04100157	Eh
Nuclear Repulsion	3125.36300507	Eh
Dispersion correction	-0.026515630	Eh

Report data

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