thifensulfuron_CONF47_water

Title:	thifensulfuron_CONF47_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426028
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H13N5O6S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
thifensulfuron_CONF47_water
S	-1.732833	-0.385576	-1.987470
S	-3.738495	1.277113	1.404715
O	-2.407412	-1.515908	-2.590342
O	-1.361574	0.739622	-2.818637
O	-1.236220	2.512996	1.652666
O	-1.296506	-2.333464	0.165097
O	-0.222669	1.749552	-0.195338
O	5.124502	-0.918211	1.825804
N	-0.314744	-0.900406	-1.295554
N	0.883014	-1.832842	0.465844
N	2.237884	-0.438520	-0.813096
N	2.994956	-1.408630	1.190399
N	4.418375	-0.010039	-0.070683
C	-2.748039	0.142765	-0.640645
C	-2.426701	1.065082	0.327211
C	-4.052777	-0.381225	-0.505924
C	-4.701264	0.158930	0.563717
C	-0.313313	-1.731176	-0.209589
C	-1.173620	1.801164	0.542532
C	2.076502	-1.193331	0.258951
C	3.435873	0.139391	-0.936458
C	4.138632	-0.791390	0.971082
C	3.657840	0.977570	-2.140676
C	-0.076373	3.265783	2.022106
C	4.931073	-1.708663	2.999848
H	-4.493371	-1.118383	-1.158109
H	0.546444	-0.368126	-1.491401
H	-5.705587	-0.058304	0.893863
H	4.582911	1.541657	-2.068463
H	3.709981	0.337290	-3.023268
H	2.824946	1.663071	-2.291775
H	0.173005	4.004572	1.262502
H	-0.334769	3.770618	2.947233
H	0.775906	2.609975	2.192876
H	4.127588	-1.311453	3.618178
H	5.867555	-1.651613	3.546301
H	4.721163	-2.747652	2.750872
H	0.845402	-2.429061	1.283131

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	C14	1.767406
S1	N9	1.659751
S1	O3	1.447813
S1	O4	1.447322
S2	C15	1.710782
S2	C17	1.698392
O5	C24	1.431230
O5	C19	1.320235
O6	C18	1.212357
O7	C19	1.204750
O8	C25	1.428499
O8	C22	1.310944
N9	C18	1.367297
N9	H27	1.031175
N10	C18	1.377586
N10	C20	1.369742
N10	H38	1.012349
N11	C21	1.335806
N11	C20	1.321010
N12	C20	1.325710
N12	C22	1.317983
N13	C22	1.331931
N13	C21	1.318031
C14	C16	1.412465
C14	C15	1.375017
C15	C19	1.469147
C16	C17	1.362510
C16	H26	1.078365
C17	H28	1.079283
C21	C23	1.483898
C23	H30	1.091625
C23	H31	1.089245
C23	H29	1.085894
C24	H34	1.088865
C24	H32	1.088576
C24	H33	1.085121
C25	H35	1.088897
C25	H37	1.088829
C25	H36	1.085755

Solvation input


CPCM Dielectric	-0.05236832Eh
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	-1986.80229355	Eh
Nuclear Repulsion	2720.99570877	Eh
Electronic Energy	-4707.79800231	Eh
One Electron Energy	-8139.82920746	Eh
Two Electron Energy	3432.03120514	Eh
Potential Energy	-3967.40511565	Eh
Kinetic Energy	1980.60282210	Eh
Virial Ratio	2.00313009
Dispersion correction	-0.020093397	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.86713	-15.97148	0.89565
y	4.14551	-3.29603	0.84948
z	8.23345	-4.61352	3.61993
μ [Debye]			9.72140

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1986.80229355	Eh
Final Single Point Energy	-1986.82238695
CPCM Dielectric	-0.05236832	Eh
Nuclear Repulsion	2720.99570877	Eh
Dispersion correction	-0.020093397	Eh

Report data

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