thifensulfuron_CONF22_gas

Title:	thifensulfuron_CONF22_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426138
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_CONF22_gas
S	-1.635163	-1.678344	0.000666
S	-3.742483	2.030062	0.424895
O	-1.331572	-2.036840	1.364328
O	-2.258652	-2.616858	-0.896380
O	-1.634699	2.426870	2.237331
O	-0.962350	-0.474442	-2.652232
O	-0.299435	0.725893	1.661880
O	3.649335	-0.987453	1.623771
N	-0.176516	-1.179284	-0.633571
N	1.225102	-0.166770	-2.191360
N	3.414366	0.439135	-2.059933
N	2.386964	-0.623028	-0.230159
N	4.643206	0.023438	-0.093995
C	-2.639549	-0.216184	-0.037615
C	-2.458518	0.928651	0.698986
C	-3.809980	-0.192750	-0.826738
C	-4.500039	0.970592	-0.668849
C	-0.057466	-0.611862	-1.871969
C	-1.342184	1.313304	1.573969
C	2.377530	-0.122724	-1.458931
C	4.524508	0.484448	-1.328838
C	3.544569	-0.521687	0.405368
C	5.734023	1.082342	-1.962723
C	-0.629822	2.948058	3.099146
C	2.507667	-1.582585	2.234152
H	-4.109676	-0.997452	-1.478640
H	0.621797	-1.130333	0.005590
H	-5.421107	1.250966	-1.154875
H	5.461219	1.908541	-2.615437
H	6.441752	1.413811	-1.207962
H	6.228210	0.329670	-2.580259
H	0.274969	3.205423	2.547992
H	-1.053667	3.844799	3.541624
H	-0.374317	2.238107	3.885581
H	2.841030	-1.909058	3.214835
H	2.152939	-2.446249	1.670836
H	1.691265	-0.869952	2.344927
H	1.297132	0.241349	-3.112117

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	1.774308
S1	N9	1.667024
S1	O3	1.442311
S1	O4	1.440222
S2	C15	1.713709
S2	C17	1.700777
O5	C24	1.422723
O5	C19	1.328775
O6	C18	1.202709
O7	C19	1.200044
O8	C25	1.424834
O8	C22	1.308595
N9	C18	1.367395
N9	H27	1.023829
N10	C18	1.394668
N10	C20	1.366193
N10	H38	1.009724
N11	C21	1.330026
N11	C20	1.323600
N12	C20	1.326753
N12	C22	1.324467
N13	C22	1.324208
N13	C21	1.323426
C14	C16	1.411798
C14	C15	1.373317
C15	C19	1.469610
C16	C17	1.361791
C16	H26	1.078118
C17	H28	1.078516
C21	C23	1.490709
C23	H31	1.091827
C23	H29	1.087687
C23	H30	1.086470
C24	H32	1.090254
C24	H34	1.089859
C24	H33	1.086083
C25	H36	1.090446
C25	H37	1.089325
C25	H35	1.086027

Total SCF energy

	Value	Units
Total Energy	-1986.77572702	Eh
Nuclear Repulsion	2723.15057465	Eh
Electronic Energy	-4709.92630167	Eh
One Electron Energy	-8143.18981094	Eh
Two Electron Energy	3433.26350927	Eh
Potential Energy	-3967.42548704	Eh
Kinetic Energy	1980.64976002	Eh
Virial Ratio	2.00309291
Dispersion correction	-0.020540017	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.28660	-15.10564	0.18096
y	6.46218	-4.47280	1.98939
z	4.83757	-4.34851	0.48906
μ [Debye]			5.22745

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1986.77572702	Eh
Final Single Point Energy	-1986.79626704
Nuclear Repulsion	2723.15057465	Eh
Dispersion correction	-0.020540017	Eh

Report data

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