thifensulfuron_CONF32_gas

Title:	thifensulfuron_CONF32_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426127
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_CONF32_gas
S	-1.631456	-1.649345	-0.178040
S	-3.775578	2.035884	0.247807
O	-2.180554	-2.748121	0.573779
O	-1.443585	-1.738517	-1.605466
O	-1.856308	2.761325	-1.679122
O	-0.732286	-0.970832	2.592256
O	-0.439135	1.042270	-1.466570
O	3.510188	-0.603418	-2.067637
N	-0.123325	-1.261993	0.416509
N	1.413635	-0.569918	2.021015
N	3.600693	0.028681	1.837458
N	2.405957	-0.621642	-0.081200
N	4.661992	0.014352	-0.264963
C	-2.626917	-0.234430	0.214836
C	-2.518480	1.023034	-0.325993
C	-3.720802	-0.369953	1.097293
C	-4.426701	0.789700	1.204832
C	0.103666	-0.947721	1.727912
C	-1.485868	1.572865	-1.215426
C	2.505817	-0.386733	1.220870
C	4.652095	0.211465	1.043406
C	3.512883	-0.402450	-0.774570
C	5.922454	0.651795	1.687001
C	-0.932709	3.442980	-2.519568
C	2.308462	-1.042105	-2.694376
H	-3.957737	-1.280917	1.623081
H	0.616432	-1.076124	-0.266225
H	-5.300640	0.964734	1.812190
H	6.594004	1.092194	0.955434
H	5.724249	1.356849	2.491393
H	6.422361	-0.211855	2.129759
H	-1.409374	4.381629	-2.784792
H	0.005647	3.643078	-2.002546
H	-0.722779	2.872031	-3.423590
H	2.550068	-1.136838	-3.748993
H	1.500112	-0.322923	-2.568222
H	1.985478	-2.011371	-2.313001
H	1.567360	-0.357027	2.995977

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	1.774057
S1	N9	1.666730
S1	O4	1.442495
S1	O3	1.440156
S2	C15	1.713303
S2	C17	1.700833
O5	C24	1.422687
O5	C19	1.328411
O6	C18	1.202681
O7	C19	1.200106
O8	C25	1.424568
O8	C22	1.308594
N9	C18	1.367505
N9	H27	1.023676
N10	C18	1.394512
N10	C20	1.366254
N10	H38	1.009705
N11	C21	1.330178
N11	C20	1.323444
N12	C20	1.326854
N12	C22	1.324421
N13	C22	1.324339
N13	C21	1.323171
C14	C16	1.411978
C14	C15	1.373124
C15	C19	1.469589
C16	C17	1.361856
C16	H26	1.078168
C17	H28	1.078559
C21	C23	1.490610
C23	H31	1.091711
C23	H30	1.087857
C23	H29	1.086334
C24	H33	1.089891
C24	H34	1.089637
C24	H32	1.085640
C25	H37	1.090524
C25	H36	1.089297
C25	H35	1.086078

Total SCF energy

	Value	Units
Total Energy	-1986.77589483	Eh
Nuclear Repulsion	2719.97061223	Eh
Electronic Energy	-4706.74650707	Eh
One Electron Energy	-8136.83353308	Eh
Two Electron Energy	3430.08702601	Eh
Potential Energy	-3967.42722571	Eh
Kinetic Energy	1980.65133088	Eh
Virial Ratio	2.00309220
Dispersion correction	-0.020475277	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.81480	-14.68900	0.12580
y	7.29553	-5.24888	2.04665
z	-4.87209	4.72748	-0.14461
μ [Debye]			5.22494

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1986.77589483	Eh
Final Single Point Energy	-1986.79637011
Nuclear Repulsion	2719.97061223	Eh
Dispersion correction	-0.020475277	Eh

Report data

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