pyrazosulfuron_CONF5_water

Title:	pyrazosulfuron_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426431
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_CONF5_water
S	1.309226	-1.826592	0.857814
O	0.906870	-1.530142	2.214000
O	1.672946	-3.177747	0.498649
O	2.353451	2.580584	1.816951
O	0.593040	1.281373	1.325281
O	1.089368	-1.753512	-2.054604
O	-5.021203	1.047318	-3.020716
O	-3.666223	0.508855	1.382783
N	3.799920	-1.147884	-0.135987
N	0.049998	-1.321007	-0.084953
N	4.659445	-0.143080	-0.217429
N	-0.971506	-0.836590	-2.113318
N	-2.991230	0.096200	-2.569458
N	-2.302347	-0.168518	-0.326512
C	2.644694	-0.757458	0.435472
C	2.777393	0.587207	0.749944
C	4.065627	0.906536	0.312352
C	4.210967	-2.447616	-0.639502
C	1.780753	1.494402	1.326277
C	0.121094	-1.333682	-1.453599
C	1.509668	3.602584	2.382311
C	-2.140371	-0.279702	-1.633208
C	1.062485	3.265019	3.785397
C	-4.120800	0.642626	-2.141044
C	-3.442436	0.378094	0.086831
C	-4.415371	0.816528	-0.794515
C	-4.758405	0.877076	-4.411857
C	-2.677080	0.062686	2.308787
H	4.569706	1.858517	0.349162
H	-0.733877	-0.818223	0.354735
H	4.344712	-3.155734	0.173027
H	5.161783	-2.300679	-1.139080
H	3.490790	-2.830959	-1.353579
H	0.659815	3.788722	1.724857
H	2.133945	4.493666	2.383250
H	1.913510	3.071968	4.438392
H	0.518110	4.117155	4.193383
H	0.397496	2.403076	3.813509
H	-5.339462	1.262441	-0.457348
H	-5.628966	1.276708	-4.924240
H	-3.873528	1.429287	-4.726387
H	-4.640370	-0.173749	-4.673965
H	-2.477883	-1.003936	2.203782
H	-1.750495	0.626439	2.206719
H	-3.095607	0.245429	3.294487
H	-0.896759	-0.871475	-3.121496

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	1.762071
S1	N10	1.652296
S1	O2	1.445342
S1	O3	1.444615
O4	C21	1.440863
O4	C19	1.322322
O5	C19	1.206667
O6	C20	1.214504
O7	C27	1.425945
O7	C24	1.322242
O8	C28	1.426518
O8	C25	1.321617
N9	C18	1.453200
N9	C15	1.346679
N9	N11	1.324782
N10	C20	1.370550
N10	H30	1.029843
N11	C17	1.317187
N12	C22	1.380897
N12	C20	1.369710
N12	H46	1.011547
N13	C24	1.325914
N13	C22	1.319783
N14	C25	1.330203
N14	C22	1.321383
C15	C16	1.387309
C16	C19	1.465760
C16	C17	1.397499
C17	H29	1.077830
C18	H31	1.086058
C18	H33	1.084211
C18	H32	1.084076
C21	C23	1.510819
C21	H34	1.090478
C21	H35	1.088003
C23	H37	1.090382
C23	H36	1.089915
C23	H38	1.089012
C24	C26	1.389300
C25	C26	1.384051
C26	H39	1.080030
C27	H41	1.089437
C27	H42	1.089434
C27	H40	1.086333
C28	H43	1.090132
C28	H44	1.089401
C28	H45	1.086354

Solvation input


CPCM Dielectric	-0.04113993Eh
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	-1797.80100241	Eh
Nuclear Repulsion	3068.48970709	Eh
Electronic Energy	-4866.29070949	Eh
One Electron Energy	-8566.43367756	Eh
Two Electron Energy	3700.14296807	Eh
Potential Energy	-3589.14766476	Eh
Kinetic Energy	1791.34666236	Eh
Virial Ratio	2.00360307
Dispersion correction	-0.025333615	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.74739	3.44605	-1.30135
y	13.31191	-11.01687	2.29505
z	4.65566	-5.36740	-0.71175
μ [Debye]			6.94582

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.80100241	Eh
Final Single Point Energy	-1797.82633602
CPCM Dielectric	-0.04113993	Eh
Nuclear Repulsion	3068.48970709	Eh
Dispersion correction	-0.025333615	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License