thifensulfuron_CONF26_gas

Title:	thifensulfuron_CONF26_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426134
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_CONF26_gas
S	-1.622138	-1.656634	0.001523
S	-3.776814	2.022617	0.429553
O	-1.324539	-2.013696	1.366713
O	-2.228731	-2.600153	-0.901893
O	-1.718553	2.403146	2.305582
O	-0.944192	-0.467864	-2.654446
O	-0.336119	0.750101	1.699924
O	3.678079	-0.953347	1.617997
N	-0.164557	-1.141748	-0.623159
N	1.243647	-0.162693	-2.197452
N	3.446729	0.394034	-2.095158
N	2.408012	-0.598955	-0.232914
N	4.681555	-0.007368	-0.130339
C	-2.640741	-0.205021	-0.041474
C	-2.487435	0.930407	0.715377
C	-3.794125	-0.182203	-0.855253
C	-4.499772	0.971452	-0.695003
C	-0.040769	-0.595573	-1.870768
C	-1.391623	1.314974	1.616173
C	2.401760	-0.128566	-1.473741
C	4.563933	0.428789	-1.373974
C	3.573523	-0.513072	0.390087
C	5.780820	0.983745	-2.032098
C	-0.735471	2.925932	3.191209
C	2.528412	-1.506702	2.251595
H	-4.071383	-0.980312	-1.524932
H	0.628995	-1.083330	0.020349
H	-5.412899	1.249485	-1.197108
H	6.526603	1.263447	-1.293435
H	6.216778	0.226006	-2.685984
H	5.527020	1.838702	-2.655291
H	-0.471511	2.202639	3.962450
H	0.168511	3.218344	2.656721
H	-1.185077	3.800771	3.651482
H	1.730865	-0.771669	2.355489
H	2.863567	-1.821362	3.235647
H	2.146039	-2.372631	1.709918
H	1.317826	0.224282	-3.127124

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	1.773861
S1	N9	1.667296
S1	O3	1.442152
S1	O4	1.440258
S2	C15	1.713802
S2	C17	1.700659
O5	C24	1.422705
O5	C19	1.329017
O6	C18	1.202761
O7	C19	1.200077
O8	C25	1.424564
O8	C22	1.308639
N9	C18	1.367538
N9	H27	1.023347
N10	C18	1.394214
N10	C20	1.366070
N10	H38	1.009724
N11	C21	1.330210
N11	C20	1.323340
N12	C20	1.327010
N12	C22	1.324357
N13	C22	1.324505
N13	C21	1.323139
C14	C16	1.411755
C14	C15	1.373143
C15	C19	1.469738
C16	C17	1.361814
C16	H26	1.078109
C17	H28	1.078523
C21	C23	1.490610
C23	H30	1.091693
C23	H31	1.087996
C23	H29	1.086300
C24	H33	1.090122
C24	H32	1.089789
C24	H34	1.085974
C25	H37	1.090622
C25	H35	1.089564
C25	H36	1.086139

Total SCF energy

	Value	Units
Total Energy	-1986.77579635	Eh
Nuclear Repulsion	2717.71805601	Eh
Electronic Energy	-4704.49385236	Eh
One Electron Energy	-8132.33530266	Eh
Two Electron Energy	3427.84145030	Eh
Potential Energy	-3967.42429978	Eh
Kinetic Energy	1980.64850343	Eh
Virial Ratio	2.00309358
Dispersion correction	-0.020404949	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.21039	-15.05646	0.15393
y	6.35577	-4.37219	1.98358
z	4.87031	-4.37316	0.49715
μ [Debye]			5.21252

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1986.77579635	Eh
Final Single Point Energy	-1986.7962013
Nuclear Repulsion	2717.71805601	Eh
Dispersion correction	-0.020404949	Eh

Report data

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