tritosulfuron_CONF8_gas

Title:	tritosulfuron_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426965
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_CONF8_gas
S	2.330898	0.494313	-1.528546
F	2.893749	0.585803	3.033194
F	3.316512	2.038301	1.520511
F	1.505050	0.863663	1.432940
F	-6.362992	0.141509	0.498114
F	-5.833256	-1.697739	-0.486742
F	-5.365736	-1.417052	1.598860
O	2.663428	0.116595	-2.876874
O	2.343816	1.876922	-1.114942
O	0.965812	-2.194969	-1.760214
O	-2.445622	2.733689	0.224017
N	0.766211	0.001670	-1.193022
N	-1.056438	-1.444321	-1.091793
N	-3.198520	-1.102924	-0.395829
N	-1.686761	0.695917	-0.435423
N	-3.895223	1.044195	0.289343
C	3.361597	-0.481690	-0.437568
C	3.537361	-0.238521	0.932242
C	4.067638	-1.495557	-1.067251
C	4.449950	-1.022873	1.624090
C	2.811454	0.827226	1.720340
C	4.969807	-2.268888	-0.355670
C	5.165802	-2.025833	0.988407
C	0.301089	-1.266185	-1.388750
C	-1.999945	-0.580343	-0.628533
C	-4.078280	-0.234601	0.063034
C	-2.664509	1.465527	0.016801
C	-5.442944	-0.805365	0.415758
C	-1.150271	3.267929	-0.039968
H	3.916060	-1.679542	-2.119920
H	4.613761	-0.858015	2.678332
H	0.122614	0.713022	-0.840234
H	5.515132	-3.054111	-0.860333
H	5.873550	-2.614760	1.555221
H	-1.378329	-2.393688	-1.219713
H	-0.389202	2.809561	0.590771
H	-1.220894	4.325698	0.192430
H	-0.870548	3.145738	-1.086382

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	1.790295
S1	N12	1.674371
S1	O9	1.443206
S1	O8	1.439179
F2	C21	1.337402
F3	C21	1.327297
F4	C21	1.338140
F5	C28	1.322816
F6	C28	1.327848
F7	C28	1.334111
O10	C24	1.201034
O11	C29	1.425845
O11	C27	1.303489
N12	C24	1.364589
N12	H32	1.022105
N13	C24	1.400998
N13	C25	1.360615
N13	H35	1.010582
N14	C25	1.328090
N14	C26	1.318529
N15	C25	1.328238
N15	C27	1.323932
N16	C27	1.329081
N16	C26	1.311505
C17	C18	1.402285
C17	C19	1.386694
C18	C21	1.511243
C18	C20	1.388049
C19	C22	1.385026
C19	H30	1.079323
C20	C23	1.386530
C20	H31	1.079555
C22	C23	1.379867
C22	H33	1.081036
C23	H34	1.081212
C26	C28	1.520689
C29	H38	1.090027
C29	H36	1.089568
C29	H37	1.085298

Total SCF energy

	Value	Units
Total Energy	-2072.98841230	Eh
Nuclear Repulsion	3255.07906754	Eh
Electronic Energy	-5328.06747984	Eh
One Electron Energy	-9330.51704979	Eh
Two Electron Energy	4002.44956995	Eh
Potential Energy	-4139.22326325	Eh
Kinetic Energy	2066.23485095	Eh
Virial Ratio	2.00326854
Dispersion correction	-0.020676120	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.28302	-23.03559	1.24743
y	-0.06786	-0.45052	-0.51838
z	-8.05575	8.74761	0.69186
μ [Debye]			3.85773

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2072.9884123	Eh
Final Single Point Energy	-2073.00908842
Nuclear Repulsion	3255.07906754	Eh
Dispersion correction	-0.020676120	Eh

Report data

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