thifensulfuron_CONF39_water

Title:	thifensulfuron_CONF39_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426035
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_CONF39_water
S	-1.742290	-0.362453	-2.003756
S	-3.664419	1.269890	1.448872
O	-2.432176	-1.479462	-2.613593
O	-1.370240	0.767780	-2.827175
O	-1.174335	2.541958	1.612160
O	-1.298216	-2.417949	0.046737
O	-0.217157	1.807080	-0.276739
O	5.081373	-0.973625	1.847211
N	-0.322474	-0.894447	-1.326039
N	0.869768	-1.901268	0.398690
N	2.201615	-0.402335	-0.778241
N	2.968841	-1.476771	1.166318
N	4.361074	0.041590	0.011884
C	-2.731149	0.155392	-0.633684
C	-2.387267	1.077667	0.326379
C	-4.023652	-0.385945	-0.456829
C	-4.642695	0.144188	0.634990
C	-0.321895	-1.781141	-0.284076
C	-1.139432	1.834795	0.497428
C	2.051027	-1.226286	0.242994
C	3.381343	0.218858	-0.851350
C	4.096616	-0.815963	0.996458
C	3.580441	1.144115	-1.994047
C	-0.019616	3.321774	1.937546
C	4.907771	-1.852153	2.960120
H	-4.475145	-1.127150	-1.096817
H	0.534068	-0.338126	-1.476426
H	-5.632182	-0.086331	0.999129
H	3.637807	0.569945	-2.920654
H	2.731279	1.820031	-2.088345
H	4.494512	1.720327	-1.887094
H	0.169338	4.081100	1.180497
H	-0.245283	3.802735	2.883809
H	0.859871	2.689954	2.052717
H	5.844696	-1.815861	3.507536
H	4.717840	-2.874070	2.636120
H	4.098479	-1.517951	3.607666
H	0.836126	-2.544770	1.179379

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	1.767230
S1	N9	1.660782
S1	O3	1.447602
S1	O4	1.447020
S2	C15	1.711157
S2	C17	1.699009
O5	C24	1.430862
O5	C19	1.320578
O6	C18	1.211678
O7	C19	1.204448
O8	C25	1.428466
O8	C22	1.310872
N9	C18	1.368179
N9	H27	1.032363
N10	C18	1.378644
N10	C20	1.369385
N10	H38	1.012276
N11	C21	1.335284
N11	C20	1.320793
N12	C20	1.325765
N12	C22	1.318103
N13	C22	1.332187
N13	C21	1.317752
C14	C16	1.412405
C14	C15	1.374979
C15	C19	1.469555
C16	C17	1.362470
C16	H26	1.078339
C17	H28	1.079269
C21	C23	1.483744
C23	H29	1.091587
C23	H30	1.089418
C23	H31	1.085811
C24	H34	1.089017
C24	H32	1.088762
C24	H33	1.085202
C25	H37	1.089018
C25	H36	1.088744
C25	H35	1.085730

Solvation input


CPCM Dielectric	-0.05225781Eh
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	-1986.80204185	Eh
Nuclear Repulsion	2724.06854812	Eh
Electronic Energy	-4710.87058996	Eh
One Electron Energy	-8145.88643407	Eh
Two Electron Energy	3435.01584410	Eh
Potential Energy	-3967.40463196	Eh
Kinetic Energy	1980.60259011	Eh
Virial Ratio	2.00313008
Dispersion correction	-0.020206060	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.80200	-15.85640	0.94560
y	4.23219	-3.43180	0.80039
z	8.38712	-4.68715	3.69998
μ [Debye]			9.91777

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1986.80204185	Eh
Final Single Point Energy	-1986.82224791
CPCM Dielectric	-0.05225781	Eh
Nuclear Repulsion	2724.06854812	Eh
Dispersion correction	-0.020206060	Eh

Report data

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