thifensulfuron_CONF15_gas

Title:	thifensulfuron_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426146
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_CONF15_gas
S	-1.629834	-1.670059	0.043648
S	-3.776367	2.033806	-0.150765
O	-2.196660	-2.639870	0.944926
O	-1.407257	-1.980868	-1.347036
O	-1.797479	2.477886	-2.096006
O	-0.805367	-0.557759	2.691322
O	-0.404632	0.791761	-1.620341
O	3.569539	-0.918251	-1.845984
N	-0.136455	-1.187722	0.607144
N	1.352614	-0.231669	2.119488
N	3.535057	0.368983	1.895498
N	2.406236	-0.617367	0.082868
N	4.658516	0.019135	-0.144568
C	-2.633740	-0.214514	0.188189
C	-2.507491	0.947340	-0.532927
C	-3.750390	-0.216698	1.052110
C	-4.455960	0.944765	0.965040
C	0.053959	-0.665794	1.856702
C	-1.449848	1.360781	-1.465989
C	2.464666	-0.165010	1.328692
C	4.606435	0.436007	1.110363
C	3.531084	-0.499472	-0.606731
C	5.849987	1.005878	1.702672
C	-0.847699	3.032825	-2.998181
C	2.390508	-1.473009	-2.422290
H	-4.002489	-1.037574	1.704058
H	0.621694	-1.111999	-0.076156
H	-5.344892	1.208223	1.516038
H	6.522841	1.356446	0.924994
H	5.614750	1.813401	2.392379
H	6.367585	0.232236	2.273038
H	0.082905	3.287590	-2.491239
H	-0.627955	2.346287	-3.815252
H	-1.305319	3.934578	-3.393594
H	2.058361	-2.362007	-1.884991
H	2.666922	-1.751146	-3.435158
H	1.576393	-0.749583	-2.451934
H	1.476434	0.142202	3.049238

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	1.774072
S1	N9	1.667440
S1	O4	1.442271
S1	O3	1.440183
S2	C15	1.713623
S2	C17	1.700846
O5	C24	1.422659
O5	C19	1.328794
O6	C18	1.202790
O7	C19	1.200035
O8	C25	1.424780
O8	C22	1.308664
N9	C18	1.367502
N9	H27	1.023437
N10	C18	1.394283
N10	C20	1.366185
N10	H38	1.009726
N11	C21	1.329955
N11	C20	1.323690
N12	C20	1.326695
N12	C22	1.324662
N13	C22	1.324255
N13	C21	1.323384
C14	C16	1.411833
C14	C15	1.373263
C15	C19	1.469744
C16	C17	1.361766
C16	H26	1.078159
C17	H28	1.078522
C21	C23	1.490639
C23	H31	1.091672
C23	H30	1.087716
C23	H29	1.086468
C24	H32	1.089917
C24	H33	1.089599
C24	H34	1.085784
C25	H35	1.090564
C25	H37	1.089499
C25	H36	1.086125

Total SCF energy

	Value	Units
Total Energy	-1986.77576661	Eh
Nuclear Repulsion	2720.71371926	Eh
Electronic Energy	-4707.48948587	Eh
One Electron Energy	-8138.31882657	Eh
Two Electron Energy	3430.82934070	Eh
Potential Energy	-3967.42491250	Eh
Kinetic Energy	1980.64914589	Eh
Virial Ratio	2.00309324
Dispersion correction	-0.020477270	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.96324	-14.82187	0.14137
y	6.64759	-4.64079	2.00680
z	-5.49870	5.05721	-0.44150
μ [Debye]			5.23521

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1986.77576661	Eh
Final Single Point Energy	-1986.79624388
Nuclear Repulsion	2720.71371926	Eh
Dispersion correction	-0.020477270	Eh

Report data

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