azimsulfuron_CONF42_water

Title:	azimsulfuron_CONF42_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427248
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H16N10O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
azimsulfuron_CONF42_water
S	-2.137547	1.822852	0.314614
O	-1.955753	1.988488	1.739051
O	-2.848809	2.835157	-0.431365
O	-1.311001	1.223692	-2.424175
O	4.735852	-1.543137	-1.185412
O	2.952808	1.106305	2.179451
N	-4.081258	0.074832	-0.573180
N	-0.612398	1.626611	-0.301525
N	-4.341348	-1.208828	-0.746411
N	-0.384133	-2.467506	0.368814
N	-0.395090	-0.744090	1.736338
N	0.652994	-2.445089	1.161332
N	0.811275	0.678050	-1.879594
N	0.673692	-1.430830	1.974063
N	2.773297	-0.426074	-1.544473
N	1.881697	0.934682	0.165704
C	-2.864967	0.255720	-0.016951
C	-2.312523	-0.999220	0.185869
C	-3.290900	-1.870237	-0.304043
C	-1.036750	-1.385166	0.748475
C	-5.060161	1.054380	-1.009211
C	-0.428555	1.187338	-1.593699
C	1.867261	0.386798	-1.036116
C	1.719089	-3.424213	1.121266
C	3.791782	-0.728010	-0.749038
C	2.896906	0.605338	0.960147
C	3.912230	-0.240284	0.546595
C	4.634749	-2.082701	-2.502361
C	1.917970	1.983774	2.621176
H	-3.266237	-2.947620	-0.330543
H	0.179024	1.530613	0.352183
H	-5.302392	1.746423	-0.208944
H	-5.955302	0.506204	-1.279838
H	-4.701077	1.600375	-1.876730
H	2.595455	-3.006459	0.631546
H	1.372352	-4.288956	0.568051
H	1.975574	-3.715491	2.134671
H	4.739547	-0.504039	1.188664
H	3.737280	-2.688826	-2.621670
H	5.510167	-2.713547	-2.626534
H	4.645963	-1.300378	-3.260116
H	2.188213	2.267671	3.634133
H	0.948304	1.486073	2.642293
H	1.860288	2.880895	2.005063
H	0.895146	0.302250	-2.815526

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	C17	1.759255
S1	N8	1.656568
S1	O2	1.445512
S1	O3	1.444694
O4	C22	1.212321
O5	C28	1.426782
O5	C25	1.321409
O6	C29	1.426872
O6	C26	1.319392
N7	C21	1.451857
N7	C17	1.349620
N7	N9	1.321151
N8	C22	1.377125
N8	H31	1.030970
N9	C19	1.317798
N10	C20	1.319663
N10	N12	1.305458
N11	C20	1.341111
N11	N14	1.292447
N12	C24	1.448050
N12	N14	1.299877
N13	C23	1.382530
N13	C22	1.370507
N13	H45	1.012042
N15	C25	1.327100
N15	C23	1.319124
N16	C26	1.330510
N16	C23	1.320892
C17	C18	1.386075
C18	C20	1.446747
C18	C19	1.398537
C19	H30	1.077991
C21	H34	1.086113
C21	H32	1.085369
C21	H33	1.083980
C24	H35	1.087364
C24	H37	1.085181
C24	H36	1.083538
C25	C27	1.389622
C26	C27	1.384552
C27	H38	1.079941
C28	H39	1.089529
C28	H41	1.089196
C28	H40	1.086159
C29	H43	1.090140
C29	H44	1.089839
C29	H42	1.086145

Solvation input


CPCM Dielectric	-0.04992506Eh
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	-1826.98831253	Eh
Nuclear Repulsion	3332.52343513	Eh
Electronic Energy	-5159.51174765	Eh
One Electron Energy	-9129.89362864	Eh
Two Electron Energy	3970.38188098	Eh
Potential Energy	-3647.56080021	Eh
Kinetic Energy	1820.57248768	Eh
Virial Ratio	2.00352407
Dispersion correction	-0.030362861	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.96802	-7.88210	3.08593
y	-8.31177	5.57623	-2.73554
z	-1.72003	1.27031	-0.44972
μ [Debye]			10.54412

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1826.98831253	Eh
Final Single Point Energy	-1827.01867539
CPCM Dielectric	-0.04992506	Eh
Nuclear Repulsion	3332.52343513	Eh
Dispersion correction	-0.030362861	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License