thifensulfuron_CONF18_gas

Title:	thifensulfuron_CONF18_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426143
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_CONF18_gas
S	-1.648499	-1.688573	-0.008706
S	-3.731333	2.057760	-0.043625
O	-2.228304	-2.683128	0.856498
O	-1.434613	-1.949714	-1.410967
O	-1.727081	2.567623	-1.942956
O	-0.801182	-0.673966	2.671950
O	-0.379662	0.820656	-1.566229
O	3.527136	-0.879896	-1.918130
N	-0.146229	-1.250663	0.567584
N	1.351445	-0.327086	2.091093
N	3.516852	0.328101	1.850180
N	2.386246	-0.650070	0.033953
N	4.617190	0.050811	-0.213535
C	-2.629449	-0.223953	0.194651
C	-2.478860	0.968646	-0.470067
C	-3.751799	-0.247611	1.050931
C	-4.437264	0.928558	1.014359
C	0.051784	-0.758945	1.828233
C	-1.409926	1.407182	-1.378388
C	2.450901	-0.219817	1.287090
C	4.574145	0.438502	1.051355
C	3.496966	-0.487734	-0.669981
C	5.813604	1.025425	1.635865
C	-0.762531	3.147666	-2.813312
C	2.357090	-1.462375	-2.485752
H	-4.022121	-1.093888	1.662025
H	0.609334	-1.156822	-0.116896
H	-5.325585	1.180871	1.571555
H	6.392513	0.237732	2.122327
H	6.435779	1.463805	0.860137
H	5.571911	1.767725	2.392864
H	-1.194387	4.084013	-3.153206
H	0.175847	3.345201	-2.295045
H	-0.563605	2.504999	-3.670500
H	2.071300	-2.378437	-1.966887
H	2.621432	-1.701982	-3.511690
H	1.515372	-0.770365	-2.478291
H	1.480728	0.028534	3.027294

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	1.774466
S1	N9	1.667540
S1	O4	1.442317
S1	O3	1.440101
S2	C15	1.713683
S2	C17	1.700813
O5	C24	1.422788
O5	C19	1.328890
O6	C18	1.202760
O7	C19	1.200309
O8	C25	1.424951
O8	C22	1.308655
N9	C18	1.367564
N9	H27	1.023814
N10	C18	1.394531
N10	C20	1.366284
N10	H38	1.009778
N11	C21	1.329729
N11	C20	1.324211
N12	C20	1.326518
N12	C22	1.324981
N13	C22	1.324113
N13	C21	1.323671
C14	C16	1.411894
C14	C15	1.373615
C15	C19	1.469687
C16	C17	1.361827
C16	H26	1.078283
C17	H28	1.078538
C21	C23	1.490768
C23	H29	1.091898
C23	H31	1.087415
C23	H30	1.086753
C24	H33	1.090034
C24	H34	1.089662
C24	H32	1.085713
C25	H35	1.090902
C25	H37	1.089689
C25	H36	1.086203

Total SCF energy

	Value	Units
Total Energy	-1986.77567505	Eh
Nuclear Repulsion	2725.43883291	Eh
Electronic Energy	-4712.21450796	Eh
One Electron Energy	-8147.76015901	Eh
Two Electron Energy	3435.54565105	Eh
Potential Energy	-3967.41783276	Eh
Kinetic Energy	1980.64215771	Eh
Virial Ratio	2.00309673
Dispersion correction	-0.020590316	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.02298	-14.84935	0.17363
y	6.89066	-4.86533	2.02534
z	-5.34238	4.98094	-0.36144
μ [Debye]			5.24792

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1986.77567505	Eh
Final Single Point Energy	-1986.79626537
Nuclear Repulsion	2725.43883291	Eh
Dispersion correction	-0.020590316	Eh

Report data

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