thifensulfuron_CONF24_gas

Title:	thifensulfuron_CONF24_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426136
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_CONF24_gas
S	-1.636848	-1.680563	0.001702
S	-3.739594	2.030726	0.425302
O	-1.334187	-2.041529	1.364866
O	-2.260177	-2.617496	-0.897134
O	-1.632384	2.425683	2.238021
O	-0.963434	-0.473077	-2.649090
O	-0.301577	0.718928	1.669015
O	3.649010	-0.992225	1.625684
N	-0.177924	-1.180759	-0.631318
N	1.223699	-0.165271	-2.187449
N	3.412767	0.440874	-2.055313
N	2.385929	-0.624468	-0.227093
N	4.642320	0.021728	-0.090622
C	-2.640323	-0.217737	-0.035276
C	-2.458111	0.926932	0.701336
C	-3.810126	-0.192546	-0.825231
C	-4.498799	0.971641	-0.667505
C	-0.058549	-0.611916	-1.869107
C	-1.342138	1.309777	1.577622
C	2.376207	-0.121847	-1.455107
C	4.523284	0.484846	-1.324438
C	3.543589	-0.524189	0.408208
C	5.731062	1.086386	-1.958210
C	-0.627772	2.945109	3.101388
C	2.507587	-1.588477	2.235385
H	-4.110349	-0.996669	-1.477556
H	0.620245	-1.133145	0.008052
H	-5.418871	1.253583	-1.154520
H	6.198472	0.351907	-2.616978
H	5.459494	1.942692	-2.571894
H	6.458651	1.376824	-1.205642
H	-1.050530	3.842670	3.543373
H	-0.374462	2.234793	3.888216
H	0.278275	3.201126	2.551482
H	2.151279	-2.449813	1.669526
H	1.692064	-0.875398	2.349671
H	2.841890	-1.918738	3.214511
H	1.295226	0.244405	-3.107557

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	1.774314
S1	N9	1.667027
S1	O3	1.442261
S1	O4	1.440239
S2	C15	1.713696
S2	C17	1.700671
O5	C24	1.422832
O5	C19	1.328765
O6	C18	1.202691
O7	C19	1.200093
O8	C25	1.424815
O8	C22	1.308594
N9	C18	1.367463
N9	H27	1.023785
N10	C18	1.394630
N10	C20	1.366194
N10	H38	1.009727
N11	C21	1.330173
N11	C20	1.323389
N12	C20	1.326929
N12	C22	1.324326
N13	C22	1.324412
N13	C21	1.323235
C14	C16	1.411773
C14	C15	1.373341
C15	C19	1.469640
C16	C17	1.361793
C16	H26	1.078089
C17	H28	1.078521
C21	C23	1.490720
C23	H29	1.091745
C23	H30	1.087942
C23	H31	1.086323
C24	H34	1.090350
C24	H33	1.089868
C24	H32	1.086136
C25	H35	1.090436
C25	H36	1.089321
C25	H37	1.086056

Total SCF energy

	Value	Units
Total Energy	-1986.77572019	Eh
Nuclear Repulsion	2723.26474299	Eh
Electronic Energy	-4710.04046318	Eh
One Electron Energy	-8143.41774852	Eh
Two Electron Energy	3433.37728534	Eh
Potential Energy	-3967.42516170	Eh
Kinetic Energy	1980.64944152	Eh
Virial Ratio	2.00309307
Dispersion correction	-0.020540178	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.28338	-15.10058	0.18280
y	6.47225	-4.47943	1.99282
z	4.83564	-4.34765	0.48799
μ [Debye]			5.23565

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1986.77572019	Eh
Final Single Point Energy	-1986.79626037
Nuclear Repulsion	2723.26474299	Eh
Dispersion correction	-0.020540178	Eh

Report data

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