thifensulfuron_CONF37_water

Title:	thifensulfuron_CONF37_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426037
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_CONF37_water
S	-1.677926	-1.710021	0.013622
S	-3.669002	2.055092	0.345256
O	-1.427541	-2.105769	1.382462
O	-2.295342	-2.654729	-0.893482
O	-1.459366	2.487762	2.031716
O	-0.985470	-0.577152	-2.600678
O	-0.312686	0.598229	1.664482
O	3.612248	-1.060590	1.679183
N	-0.193788	-1.270930	-0.590133
N	1.186703	-0.196846	-2.128221
N	3.353685	0.478223	-1.955194
N	2.342618	-0.669573	-0.169354
N	4.576438	0.040386	0.006480
C	-2.655564	-0.241034	-0.042749
C	-2.418170	0.927937	0.642174
C	-3.845664	-0.214952	-0.802772
C	-4.493566	0.977011	-0.676716
C	-0.065608	-0.681497	-1.818515
C	-1.280711	1.295519	1.496189
C	2.332167	-0.133167	-1.381008
C	4.457390	0.542968	-1.214452
C	3.491427	-0.556184	0.475402
C	5.644513	1.202613	-1.814087
C	-0.406925	3.003708	2.855668
C	2.492722	-1.718741	2.275917
H	-4.209289	-1.028819	-1.409507
H	0.597519	-1.208791	0.062233
H	-5.421185	1.266102	-1.146493
H	6.339957	1.538289	-1.049582
H	6.167523	0.487032	-2.452616
H	5.352946	2.043131	-2.439955
H	0.506516	3.143287	2.278941
H	-0.758444	3.965199	3.215452
H	-0.211546	2.347484	3.702314
H	2.166193	-2.571014	1.680671
H	1.663702	-1.029028	2.427914
H	2.843025	-2.072815	3.240779
H	1.246164	0.229860	-3.044264

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	1.765468
S1	N9	1.661321
S1	O4	1.447934
S1	O3	1.446732
S2	C15	1.709742
S2	C17	1.698997
O5	C24	1.432735
O5	C19	1.319148
O6	C18	1.211946
O7	C19	1.204827
O8	C25	1.429193
O8	C22	1.310768
N9	C18	1.368497
N9	H27	1.027429
N10	C18	1.378074
N10	C20	1.369113
N10	H38	1.012299
N11	C21	1.330810
N11	C20	1.321736
N12	C20	1.325121
N12	C22	1.322244
N13	C21	1.325683
N13	C22	1.324021
C14	C16	1.412322
C14	C15	1.375489
C15	C19	1.469106
C16	C17	1.362513
C16	H26	1.078300
C17	H28	1.079232
C21	C23	1.484572
C23	H30	1.092390
C23	H31	1.087747
C23	H29	1.086641
C24	H32	1.089252
C24	H34	1.088858
C24	H33	1.085115
C25	H35	1.089637
C25	H36	1.089074
C25	H37	1.085836

Solvation input


CPCM Dielectric	-0.04885461Eh
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	-1986.80323880	Eh
Nuclear Repulsion	2734.41754730	Eh
Electronic Energy	-4721.22078610	Eh
One Electron Energy	-8166.34455079	Eh
Two Electron Energy	3445.12376469	Eh
Potential Energy	-3967.39600862	Eh
Kinetic Energy	1980.59276982	Eh
Virial Ratio	2.00313566
Dispersion correction	-0.020672311	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.57858	-15.10657	0.47200
y	6.74602	-3.67587	3.07016
z	4.73153	-4.28307	0.44847
μ [Debye]			7.97727

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1986.8032388	Eh
Final Single Point Energy	-1986.82391111
CPCM Dielectric	-0.04885461	Eh
Nuclear Repulsion	2734.4175473	Eh
Dispersion correction	-0.020672311	Eh

Report data

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