thifensulfuron_CONF33_gas

Title:	thifensulfuron_CONF33_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426126
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_CONF33_gas
S	-1.627387	-1.667043	0.007693
S	-3.764178	2.024072	0.423082
O	-1.328053	-2.014414	1.375472
O	-2.243385	-2.613784	-0.885874
O	-1.687589	2.411824	2.277895
O	-0.946771	-0.481917	-2.650294
O	-0.314346	0.752914	1.668684
O	3.658388	-0.970329	1.636190
N	-0.166825	-1.167894	-0.623059
N	1.242792	-0.183902	-2.191889
N	3.440699	0.392162	-2.072550
N	2.400113	-0.623047	-0.223834
N	4.666173	-0.008546	-0.101511
C	-2.638029	-0.209765	-0.042537
C	-2.474400	0.931200	0.703689
C	-3.800297	-0.190899	-0.844002
C	-4.501732	0.965460	-0.685446
C	-0.043227	-0.615720	-1.867806
C	-1.369278	1.319679	1.591346
C	2.396492	-0.144243	-1.461364
C	4.552669	0.432961	-1.343772
C	3.559562	-0.527079	0.408879
C	5.769165	1.002715	-1.990103
C	-0.695028	2.938926	3.149751
C	2.507117	-1.531670	2.260150
H	-4.086470	-0.994108	-1.503821
H	0.630173	-1.115513	0.017522
H	-5.419873	1.242339	-1.178987
H	6.226279	0.247442	-2.632361
H	5.510187	1.849305	-2.622373
H	6.500670	1.298831	-1.243530
H	-1.136633	3.820562	3.604670
H	-0.427935	2.222499	3.926360
H	0.206078	3.221505	2.605195
H	2.145646	-2.410006	1.724123
H	1.697879	-0.807030	2.343133
H	2.831882	-1.828771	3.253091
H	1.319628	0.209932	-3.118471

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	1.774142
S1	N9	1.667405
S1	O3	1.442597
S1	O4	1.440220
S2	C15	1.713662
S2	C17	1.701023
O5	C24	1.422374
O5	C19	1.328703
O6	C18	1.202740
O7	C19	1.200036
O8	C25	1.424730
O8	C22	1.308636
N9	C18	1.367321
N9	H27	1.023862
N10	C18	1.394755
N10	C20	1.366112
N10	H38	1.009734
N11	C21	1.330135
N11	C20	1.323498
N12	C20	1.326931
N12	C22	1.324333
N13	C22	1.324372
N13	C21	1.323263
C14	C16	1.411938
C14	C15	1.373109
C15	C19	1.469743
C16	C17	1.361733
C16	H26	1.078147
C17	H28	1.078530
C21	C23	1.490713
C23	H29	1.091735
C23	H30	1.087911
C23	H31	1.086350
C24	H34	1.090130
C24	H33	1.089829
C24	H32	1.085932
C25	H35	1.090624
C25	H36	1.089429
C25	H37	1.086128

Total SCF energy

	Value	Units
Total Energy	-1986.77576455	Eh
Nuclear Repulsion	2720.13397963	Eh
Electronic Energy	-4706.90974418	Eh
One Electron Energy	-8137.16436604	Eh
Two Electron Energy	3430.25462185	Eh
Potential Energy	-3967.42292618	Eh
Kinetic Energy	1980.64716163	Eh
Virial Ratio	2.00309424
Dispersion correction	-0.020474883	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.22016	-15.05901	0.16115
y	6.40047	-4.41700	1.98347
z	4.88609	-4.39588	0.49021
μ [Debye]			5.20940

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1986.77576455	Eh
Final Single Point Energy	-1986.79623943
Nuclear Repulsion	2720.13397963	Eh
Dispersion correction	-0.020474883	Eh

Report data

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