azimsulfuron_CONF37_gas

Title:	azimsulfuron_CONF37_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427333
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H16N10O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
azimsulfuron_CONF37_gas
S	-2.037094	0.721213	-1.297800
O	-2.721434	1.906388	-1.745148
O	-1.873299	-0.417520	-2.166837
O	-1.082203	2.658025	0.735115
O	5.530114	1.237146	1.124384
O	3.135395	-1.018993	-2.151484
N	-3.831843	0.796317	0.804287
N	-0.491036	1.103690	-0.819147
N	-4.256738	0.115457	1.852471
N	-1.567748	-3.167831	1.325926
N	-0.373715	-1.835190	0.045827
N	-0.436510	-3.703550	0.948355
N	1.091089	2.079622	0.576318
N	0.287595	-2.931544	0.186932
N	3.307055	1.664838	0.846218
N	2.092932	0.511792	-0.817133
C	-2.798920	0.175480	0.194386
C	-2.542488	-0.982743	0.910052
C	-3.497689	-0.956035	1.934073
C	-1.515211	-1.984095	0.742658
C	-4.470390	2.063479	0.500891
C	-0.235741	1.993275	0.189540
C	2.206035	1.379668	0.172271
C	-0.024038	-5.028212	1.336792
C	4.395958	1.001942	0.486664
C	3.193281	-0.145883	-1.166949
C	4.410298	0.060869	-0.535379
C	5.528087	2.186220	2.178017
C	1.894514	-1.222416	-2.818673
H	-3.642321	-1.677604	2.721956
H	0.263132	0.470799	-1.108484
H	-4.981500	2.025023	-0.456623
H	-3.736144	2.862389	0.486975
H	-5.191081	2.234146	1.293036
H	-0.750840	-5.758860	0.990446
H	0.059589	-5.088160	2.419322
H	0.941283	-5.224507	0.881989
H	5.305181	-0.470863	-0.819338
H	6.546946	2.207075	2.555684
H	4.848653	1.898871	2.981025
H	5.249968	3.180705	1.827906
H	2.092746	-1.974884	-3.576868
H	1.544807	-0.310106	-3.303920
H	1.122267	-1.586119	-2.142067
H	1.253831	2.727250	1.332518

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	C17	1.762051
S1	N8	1.663037
S1	O3	1.441793
S1	O2	1.439820
O4	C22	1.206666
O5	C28	1.418058
O5	C25	1.322240
O6	C29	1.423484
O6	C26	1.317187
N7	C21	1.451031
N7	C17	1.350684
N7	N9	1.320150
N8	C22	1.368936
N8	H31	1.026176
N9	C19	1.315640
N10	C20	1.320679
N10	N12	1.307384
N11	C20	1.345645
N11	N14	1.288112
N12	C24	1.440745
N12	N14	1.303874
N13	C22	1.384749
N13	C23	1.377060
N13	H45	1.008834
N15	C25	1.324545
N15	C23	1.322033
N16	C26	1.328787
N16	C23	1.320955
C17	C18	1.385430
C18	C20	1.444308
C18	C19	1.400622
C19	H30	1.078119
C21	H32	1.086069
C21	H33	1.085158
C21	H34	1.084443
C24	H36	1.087409
C24	H35	1.087218
C24	H37	1.084999
C25	C27	1.389387
C26	C27	1.386635
C27	H38	1.078975
C28	H40	1.090423
C28	H41	1.090380
C28	H39	1.086803
C29	H43	1.090903
C29	H44	1.089239
C29	H42	1.086445

Total SCF energy

	Value	Units
Total Energy	-1826.96503410	Eh
Nuclear Repulsion	3209.31765823	Eh
Electronic Energy	-5036.28269232	Eh
One Electron Energy	-8883.36493436	Eh
Two Electron Energy	3847.08224204	Eh
Potential Energy	-3647.58885370	Eh
Kinetic Energy	1820.62381960	Eh
Virial Ratio	2.00348299
Dispersion correction	-0.025530137	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.84759	-8.13912	1.70847
y	-4.04224	2.68704	-1.35520
z	5.13549	-3.97667	1.15881
μ [Debye]			6.27689

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1826.9650341	Eh
Final Single Point Energy	-1826.99056424
Nuclear Repulsion	3209.31765823	Eh
Dispersion correction	-0.025530137	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License