tritosulfuron_CONF17_water

Title:	tritosulfuron_CONF17_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426933
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H9F6N5O4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
tritosulfuron_CONF17_water
S	2.520712	0.113259	1.648490
F	2.204575	1.071696	-2.844180
F	0.924431	-0.156307	-1.645149
F	1.728889	1.679187	-0.851175
F	-5.567820	0.320972	-1.725904
F	-5.266549	-1.719467	-1.118019
F	-6.133798	-0.304782	0.253415
O	2.606163	1.553044	1.772682
O	2.886511	-0.707657	2.782778
O	1.204633	-2.425455	0.993574
O	-2.329623	2.776492	0.830581
N	0.932686	-0.189276	1.252078
N	-0.840072	-1.561729	0.599965
N	-2.961719	-1.033615	-0.048415
N	-1.523505	0.650552	0.739491
N	-3.710626	1.199373	0.090615
C	3.468924	-0.458753	0.242109
C	3.215153	-0.151356	-1.105115
C	4.576340	-1.220052	0.587397
C	4.083091	-0.650517	-2.066399
C	2.019251	0.618520	-1.605028
C	5.440870	-1.690475	-0.388859
C	5.189730	-1.410388	-1.716363
C	0.490438	-1.448603	0.960203
C	-1.793433	-0.605507	0.427674
C	-3.851444	-0.076883	-0.183986
C	-2.505926	1.516106	0.553501
C	-5.220587	-0.461267	-0.706422
C	-1.059255	3.211897	1.329268
H	4.779133	-1.458933	1.620859
H	3.906578	-0.453418	-3.113617
H	0.278972	0.601308	1.196615
H	6.299350	-2.280623	-0.100273
H	5.846695	-1.781053	-2.490776
H	-1.121381	-2.505719	0.359684
H	-0.817981	2.723962	2.272564
H	-1.162427	4.280301	1.490560
H	-0.269283	3.029180	0.602453

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	C17	1.790031
S1	N12	1.664481
S1	O8	1.447655
S1	O9	1.447177
F2	C21	1.332371
F3	C21	1.341863
F4	C21	1.333274
F5	C28	1.331094
F6	C28	1.324610
F7	C28	1.334065
O10	C24	1.210549
O11	C29	1.432516
O11	C27	1.302470
N12	C24	1.366265
N12	H32	1.027347
N13	C24	1.383049
N13	C25	1.361228
N13	H35	1.013897
N14	C25	1.332227
N14	C26	1.313517
N15	C27	1.322470
N15	C25	1.322034
N16	C27	1.328866
N16	C26	1.313036
C17	C18	1.404957
C17	C19	1.387505
C18	C21	1.507582
C18	C20	1.388000
C19	C22	1.386285
C19	H30	1.079923
C20	C23	1.387292
C20	H31	1.080125
C22	C23	1.379778
C22	H33	1.080992
C23	H34	1.081069
C26	C28	1.515006
C29	H36	1.089083
C29	H38	1.088899
C29	H37	1.085425

Solvation input


CPCM Dielectric	-0.04725031Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2073.01134264	Eh
Nuclear Repulsion	3313.60795297	Eh
Electronic Energy	-5386.61929561	Eh
One Electron Energy	-9447.34837338	Eh
Two Electron Energy	4060.72907777	Eh
Potential Energy	-4139.17959963	Eh
Kinetic Energy	2066.16825700	Eh
Virial Ratio	2.00331197
Dispersion correction	-0.021733181	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.85151	-26.09270	1.75881
y	1.23940	-1.30009	-0.06069
z	9.14129	-10.53501	-1.39372
μ [Debye]			5.70607

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2073.01134264	Eh
Final Single Point Energy	-2073.03307582
CPCM Dielectric	-0.04725031	Eh
Nuclear Repulsion	3313.60795297	Eh
Dispersion correction	-0.021733181	Eh

Report data

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