thifensulfuron_CONF8_water

Title:	thifensulfuron_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426021
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_CONF8_water
S	-1.753362	-1.811734	0.021377
S	-3.444051	2.108334	0.290755
O	-1.471566	-2.232508	1.376899
O	-2.456569	-2.713256	-0.865312
O	-0.945028	2.556255	1.481677
O	-1.100874	-0.591624	-2.568202
O	-0.142326	0.466316	1.533939
O	3.495497	-1.258073	1.676325
N	-0.270529	-1.438648	-0.633073
N	1.049612	-0.145180	-2.050795
N	3.098058	0.784481	-1.687815
N	2.238649	-0.780457	-0.159531
N	4.323499	0.225681	0.241693
C	-2.649429	-0.287585	0.006065
C	-2.247608	0.911757	0.546307
C	-3.921086	-0.230914	-0.605848
C	-4.466332	1.014039	-0.511532
C	-0.173918	-0.728081	-1.800195
C	-0.998758	1.260360	1.237267
C	2.165561	-0.049814	-1.261540
C	4.164763	0.884850	-0.898096
C	3.333413	-0.594122	0.558235
C	5.261317	1.782435	-1.339587
C	0.225364	3.056007	2.135068
C	2.485801	-2.179828	2.092947
H	-4.409485	-1.060474	-1.091905
H	0.541644	-1.429270	-0.002214
H	-5.425648	1.334725	-0.887749
H	4.876537	2.628087	-1.904539
H	5.845813	2.139130	-0.495551
H	5.932728	1.226345	-1.998001
H	0.071618	4.125078	2.239652
H	0.349903	2.608620	3.119901
H	1.116113	2.875857	1.534464
H	2.319439	-2.955412	1.346386
H	1.549776	-1.668614	2.315910
H	2.865237	-2.636118	3.002047
H	1.079530	0.401262	-2.902441

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	1.768107
S1	N9	1.663217
S1	O3	1.447031
S1	O4	1.446879
S2	C15	1.711309
S2	C17	1.698883
O5	C24	1.430556
O5	C19	1.319836
O6	C18	1.211488
O7	C19	1.204988
O8	C25	1.429228
O8	C22	1.310430
N9	C18	1.369822
N9	H27	1.028443
N10	C18	1.378260
N10	C20	1.370168
N10	H38	1.012322
N11	C21	1.331011
N11	C20	1.321858
N12	C20	1.324237
N12	C22	1.322277
N13	C21	1.326205
N13	C22	1.323838
C14	C16	1.412360
C14	C15	1.375406
C15	C19	1.469209
C16	C17	1.362386
C16	H26	1.078404
C17	H28	1.079197
C21	C23	1.484252
C23	H31	1.092492
C23	H29	1.087361
C23	H30	1.086860
C24	H34	1.089318
C24	H33	1.088835
C24	H32	1.085121
C25	H36	1.089585
C25	H35	1.089293
C25	H37	1.085650

Solvation input


CPCM Dielectric	-0.04882832Eh
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	-1986.80096850	Eh
Nuclear Repulsion	2773.28576495	Eh
Electronic Energy	-4760.08673344	Eh
One Electron Energy	-8243.95740089	Eh
Two Electron Energy	3483.87066745	Eh
Potential Energy	-3967.40416893	Eh
Kinetic Energy	1980.60320044	Eh
Virial Ratio	2.00312923
Dispersion correction	-0.021869050	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.08025	-15.31374	0.76651
y	7.17624	-4.09226	3.08398
z	4.07147	-3.84088	0.23059
μ [Debye]			8.09858

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1986.8009685	Eh
Final Single Point Energy	-1986.82283755
CPCM Dielectric	-0.04882832	Eh
Nuclear Repulsion	2773.28576495	Eh
Dispersion correction	-0.021869050	Eh

Report data

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