thifensulfuron_CONF51_water

Title:	thifensulfuron_CONF51_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426025
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_CONF51_water
S	-1.719506	-0.416861	-1.935169
S	-3.728823	1.380646	1.379565
O	-2.377505	-1.575666	-2.500685
O	-1.358855	0.680607	-2.805848
O	-1.331575	2.827642	1.398157
O	-1.250822	-2.470237	0.113920
O	-0.294925	1.926864	-0.372975
O	5.231875	-1.249395	1.715559
N	-0.301366	-0.887922	-1.212626
N	0.928605	-1.981305	0.430747
N	2.207796	-0.369660	-0.648967
N	3.075919	-1.660151	1.113221
N	4.412912	-0.023664	0.058368
C	-2.735219	0.146234	-0.604619
C	-2.442152	1.163662	0.272966
C	-3.995760	-0.448709	-0.376852
C	-4.642395	0.136018	0.670305
C	-0.281517	-1.819662	-0.211214
C	-1.236686	1.998779	0.374281
C	2.108526	-1.303749	0.279669
C	3.385723	0.254563	-0.718833
C	4.198555	-0.988756	0.951555
C	3.521400	1.312161	-1.750819
C	-0.224281	3.698761	1.649199
C	5.118086	-2.256194	2.722482
H	-4.406283	-1.263639	-0.951435
H	0.541872	-0.305798	-1.341013
H	-5.617265	-0.117739	1.057754
H	3.521162	0.856206	-2.742517
H	2.670613	1.991936	-1.711306
H	4.441744	1.875261	-1.627951
H	-0.062765	4.379755	0.815129
H	-0.490610	4.267572	2.534076
H	0.685204	3.132174	1.842515
H	4.353966	-2.001000	3.455067
H	6.087488	-2.290146	3.210312
H	4.897729	-3.230607	2.289453
H	0.918150	-2.681762	1.161386

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	1.766101
S1	N9	1.659846
S1	O3	1.447619
S1	O4	1.446578
S2	C15	1.710896
S2	C17	1.699047
O5	C24	1.431073
O5	C19	1.320735
O6	C18	1.211822
O7	C19	1.204358
O8	C25	1.428456
O8	C22	1.311253
N9	C18	1.367976
N9	H27	1.032667
N10	C18	1.379361
N10	C20	1.368985
N10	H38	1.012217
N11	C21	1.334934
N11	C20	1.320887
N12	C20	1.325775
N12	C22	1.318036
N13	C22	1.332342
N13	C21	1.317789
C14	C16	1.412373
C14	C15	1.375210
C15	C19	1.469977
C16	C17	1.362564
C16	H26	1.078325
C17	H28	1.079296
C21	C23	1.483886
C23	H29	1.091494
C23	H30	1.089722
C23	H31	1.085915
C24	H34	1.088832
C24	H32	1.088813
C24	H33	1.085120
C25	H35	1.088891
C25	H37	1.088831
C25	H36	1.085758

Solvation input


CPCM Dielectric	-0.05253421Eh
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	-1986.80310813	Eh
Nuclear Repulsion	2707.25219877	Eh
Electronic Energy	-4694.05530690	Eh
One Electron Energy	-8112.31231355	Eh
Two Electron Energy	3418.25700665	Eh
Potential Energy	-3967.39895077	Eh
Kinetic Energy	1980.59584264	Eh
Virial Ratio	2.00313404
Dispersion correction	-0.019780637	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.68775	-15.79144	0.89631
y	4.54078	-3.61651	0.92427
z	7.90232	-4.32334	3.57898
μ [Debye]			9.66778

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1986.80310813	Eh
Final Single Point Energy	-1986.82288877
CPCM Dielectric	-0.05253421	Eh
Nuclear Repulsion	2707.25219877	Eh
Dispersion correction	-0.019780637	Eh

Report data

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