tritosulfuron_CONF4_water

Title:	tritosulfuron_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426925
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_CONF4_water
S	2.399609	1.214467	-0.972798
F	2.871755	-1.134618	2.924011
F	3.472593	0.857900	2.413456
F	1.578113	0.079107	1.737814
F	-5.584945	-1.648908	-1.267967
F	-5.741546	-1.465218	0.870647
F	-6.363433	0.157459	-0.400864
O	2.713020	1.618033	-2.326515
O	2.476833	2.198428	0.087075
O	1.065164	-0.887049	-2.561528
O	-2.526688	2.263975	1.554418
N	0.822703	0.665565	-0.924765
N	-0.963938	-0.675482	-1.611116
N	-3.140941	-0.744270	-0.946223
N	-1.677545	0.835011	-0.000060
N	-3.926389	0.775533	0.676950
C	3.401784	-0.210313	-0.581001
C	3.539661	-0.758468	0.704245
C	4.097731	-0.752143	-1.651672
C	4.388013	-1.843664	0.867801
C	2.860797	-0.230925	1.942068
C	4.936801	-1.839906	-1.465194
C	5.080580	-2.384863	-0.205647
C	0.366285	-0.319500	-1.751293
C	-1.946103	-0.168424	-0.817852
C	-4.062321	-0.215224	-0.174663
C	-2.693878	1.273223	0.724462
C	-5.456645	-0.805778	-0.253610
C	-1.237163	2.879831	1.660265
H	3.997171	-0.335179	-2.642209
H	4.526084	-2.286685	1.843109
H	0.181822	1.100305	-0.251964
H	5.471102	-2.251673	-2.309656
H	5.733208	-3.231397	-0.043400
H	-1.248786	-1.431566	-2.223675
H	-1.355096	3.672474	2.392445
H	-0.926805	3.308213	0.708215
H	-0.488529	2.170633	2.010753

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	1.785457
S1	N12	1.670399
S1	O9	1.448266
S1	O8	1.446942
F2	C21	1.334539
F3	C21	1.334931
F4	C21	1.335334
F5	C28	1.325236
F6	C28	1.334160
F7	C28	1.331080
O10	C24	1.211208
O11	C29	1.432954
O11	C27	1.303215
N12	C24	1.364485
N12	H32	1.025860
N13	C24	1.384148
N13	C25	1.360523
N13	H35	1.013918
N14	C25	1.332560
N14	C26	1.313063
N15	C27	1.322836
N15	C25	1.322040
N16	C27	1.330051
N16	C26	1.313515
C17	C18	1.404045
C17	C19	1.387176
C18	C21	1.507104
C18	C20	1.387120
C19	C22	1.386377
C19	H30	1.079414
C20	C23	1.387385
C20	H31	1.080073
C22	C23	1.379895
C22	H33	1.080808
C23	H34	1.081142
C26	C28	1.516287
C29	H38	1.089154
C29	H37	1.089143
C29	H36	1.085485

Solvation input


CPCM Dielectric	-0.04724861Eh
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	-2073.01260162	Eh
Nuclear Repulsion	3250.50221165	Eh
Electronic Energy	-5323.51481327	Eh
One Electron Energy	-9321.16060293	Eh
Two Electron Energy	3997.64578966	Eh
Potential Energy	-4139.16489677	Eh
Kinetic Energy	2066.15229515	Eh
Virial Ratio	2.00332033
Dispersion correction	-0.020475646	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.88106	-22.39515	1.48591
y	3.57215	-5.13120	-1.55905
z	-6.23179	6.83152	0.59973
μ [Debye]			5.68263

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2073.01260162	Eh
Final Single Point Energy	-2073.03307727
CPCM Dielectric	-0.04724861	Eh
Nuclear Repulsion	3250.50221165	Eh
Dispersion correction	-0.020475646	Eh

Report data

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