azimsulfuron_CONF43_water

Title:	azimsulfuron_CONF43_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427247
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_CONF43_water
S	-2.122220	1.848063	0.155251
O	-1.924346	2.165694	1.551745
O	-2.808487	2.789405	-0.699154
O	-1.309296	0.934056	-2.507662
O	4.789178	-1.613600	-1.080217
O	2.928871	1.193603	2.110398
N	-4.142819	0.076109	-0.474963
N	-0.607088	1.535418	-0.432960
N	-4.436479	-1.211718	-0.514700
N	-0.362761	-2.350765	0.408005
N	-0.442220	-0.679048	1.836707
N	0.686517	-2.298442	1.183243
N	0.825497	0.479179	-1.929077
N	0.663695	-1.317500	2.036014
N	2.811958	-0.553286	-1.520752
N	1.877098	0.882340	0.102869
C	-2.898061	0.277431	0.004274
C	-2.361373	-0.965171	0.297806
C	-3.378230	-1.854453	-0.062186
C	-1.063259	-1.317584	0.834186
C	-5.131419	1.038098	-0.928620
C	-0.423489	0.987632	-1.681564
C	1.883105	0.265357	-1.065338
C	1.768347	-3.257204	1.121542
C	3.825108	-0.794661	-0.698413
C	2.891972	0.619768	0.922817
C	3.923922	-0.232204	0.568627
C	4.712999	-2.225463	-2.366567
C	1.884744	2.090993	2.484902
H	-3.374064	-2.929885	0.011948
H	0.191137	1.516111	0.220171
H	-4.825236	1.500350	-1.862392
H	-5.304695	1.800436	-0.175545
H	-6.053124	0.490891	-1.089836
H	1.446765	-4.202721	1.550632
H	2.606903	-2.867582	1.687850
H	2.056472	-3.412939	0.086726
H	4.749096	-0.444955	1.232060
H	5.601680	-2.844627	-2.447835
H	4.717075	-1.485717	-3.166042
H	3.828660	-2.855059	-2.461584
H	0.915837	1.592925	2.520550
H	1.835329	2.950991	1.817206
H	2.138513	2.433720	3.483822
H	0.916299	0.035660	-2.834117

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	1.758297
S1	N8	1.655102
S1	O2	1.445766
S1	O3	1.444678
O4	C22	1.212420
O5	C28	1.426491
O5	C25	1.321312
O6	C29	1.426802
O6	C26	1.319468
N7	C21	1.452087
N7	C17	1.348933
N7	N9	1.321482
N8	C22	1.375787
N8	H31	1.031560
N9	C19	1.318244
N10	C20	1.319011
N10	N12	1.305648
N11	C20	1.341069
N11	N14	1.292437
N12	C24	1.446854
N12	N14	1.299995
N13	C23	1.382136
N13	C22	1.371041
N13	H45	1.011954
N15	C25	1.327018
N15	C23	1.319222
N16	C26	1.330875
N16	C23	1.321140
C17	C18	1.385011
C18	C20	1.448102
C18	C19	1.398004
C19	H30	1.077992
C21	H32	1.085981
C21	H33	1.085498
C21	H34	1.083959
C24	H35	1.086985
C24	H37	1.085409
C24	H36	1.084291
C25	C27	1.389789
C26	C27	1.384279
C27	H38	1.079962
C28	H41	1.089713
C28	H40	1.089220
C28	H39	1.086150
C29	H42	1.090011
C29	H43	1.089888
C29	H44	1.086141

Solvation input


CPCM Dielectric	-0.05074600Eh
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	-1826.98967440	Eh
Nuclear Repulsion	3337.98828442	Eh
Electronic Energy	-5164.97795882	Eh
One Electron Energy	-9140.69917736	Eh
Two Electron Energy	3975.72121853	Eh
Potential Energy	-3647.56275526	Eh
Kinetic Energy	1820.57308086	Eh
Virial Ratio	2.00352449
Dispersion correction	-0.030943541	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.01474	-7.90198	3.11277
y	-8.09040	5.44874	-2.64166
z	-1.22134	0.91073	-0.31061
μ [Debye]			10.40716

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1826.9896744	Eh
Final Single Point Energy	-1827.02061794
CPCM Dielectric	-0.050746	Eh
Nuclear Repulsion	3337.98828442	Eh
Dispersion correction	-0.030943541	Eh

Report data

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