thifensulfuron_CONF28_gas

Title:	thifensulfuron_CONF28_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426132
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_CONF28_gas
S	-1.636917	-1.663892	-0.111794
S	-3.760384	2.050554	0.130505
O	-2.198664	-2.723176	0.685929
O	-1.437937	-1.821118	-1.531757
O	-1.805893	2.690556	-1.787698
O	-0.757208	-0.852751	2.629637
O	-0.414471	0.960220	-1.507560
O	3.513908	-0.712871	-2.015309
N	-0.131548	-1.257499	0.476835
N	1.392070	-0.477615	2.053428
N	3.570752	0.144432	1.847294
N	2.398617	-0.635742	-0.036663
N	4.644231	0.028784	-0.245836
C	-2.627794	-0.226955	0.206328
C	-2.503293	1.006410	-0.384629
C	-3.733513	-0.318149	1.079416
C	-4.432652	0.849467	1.129217
C	0.085132	-0.873947	1.771462
C	-1.455243	1.513379	-1.281484
C	2.486347	-0.323625	1.249879
C	4.623450	0.299783	1.049210
C	3.505745	-0.437188	-0.736153
C	5.882764	0.797796	1.672237
C	-0.865287	3.332595	-2.640857
C	2.324062	-1.211144	-2.620271
H	-3.983361	-1.204517	1.640059
H	0.614866	-1.109197	-0.207977
H	-5.312973	1.055088	1.717424
H	6.540689	1.228593	0.922621
H	5.667612	1.526173	2.450919
H	6.407638	-0.035544	2.143449
H	0.071836	3.533777	-2.122117
H	-0.657194	2.731718	-3.525615
H	-1.325358	4.270094	-2.937694
H	2.020073	-2.163888	-2.185329
H	2.572260	-1.360338	-3.667040
H	1.500586	-0.502807	-2.537782
H	1.536887	-0.208286	3.015733

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	1.774212
S1	N9	1.666666
S1	O4	1.442431
S1	O3	1.440140
S2	C15	1.713440
S2	C17	1.700582
O5	C24	1.422967
O5	C19	1.328516
O6	C18	1.202685
O7	C19	1.200126
O8	C25	1.424777
O8	C22	1.308552
N9	C18	1.367524
N9	H27	1.023765
N10	C18	1.394515
N10	C20	1.366326
N10	H38	1.009723
N11	C21	1.330130
N11	C20	1.323600
N12	C20	1.326764
N12	C22	1.324554
N13	C22	1.324270
N13	C21	1.323260
C14	C16	1.411812
C14	C15	1.373288
C15	C19	1.469617
C16	C17	1.361838
C16	H26	1.078143
C17	H28	1.078533
C21	C23	1.490655
C23	H31	1.091782
C23	H30	1.087736
C23	H29	1.086451
C24	H32	1.089846
C24	H33	1.089565
C24	H34	1.085671
C25	H35	1.090553
C25	H37	1.089339
C25	H36	1.086088

Total SCF energy

	Value	Units
Total Energy	-1986.77585745	Eh
Nuclear Repulsion	2722.04593828	Eh
Electronic Energy	-4708.82179573	Eh
One Electron Energy	-8140.98076619	Eh
Two Electron Energy	3432.15897046	Eh
Potential Energy	-3967.42645554	Eh
Kinetic Energy	1980.65059809	Eh
Virial Ratio	2.00309255
Dispersion correction	-0.020518714	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.89405	-14.74957	0.14448
y	7.12514	-5.08562	2.03952
z	-5.06384	4.83228	-0.23156
μ [Debye]			5.23026

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1986.77585745	Eh
Final Single Point Energy	-1986.79637616
Nuclear Repulsion	2722.04593828	Eh
Dispersion correction	-0.020518714	Eh

Report data

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