imazosulfuron_CONF185_gas

Title:	imazosulfuron_CONF185_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427234
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H13ClN6O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
imazosulfuron_CONF185_gas
Cl	1.158208	1.579945	-2.527664
S	1.444224	1.471786	0.928728
O	2.109510	1.353763	2.202800
O	1.046985	2.753739	0.399926
O	0.894473	-1.393548	1.532928
O	-3.737328	2.227230	-0.652236
O	-5.708183	-1.916284	0.065670
N	3.422054	-0.252322	-0.015050
N	3.181541	-0.090956	-2.238553
N	0.008079	0.620005	0.957509
N	-1.317791	-1.280889	1.091391
N	-2.521282	0.512519	0.233710
N	-3.511382	-1.599334	0.587605
C	2.396113	0.640791	-0.257178
C	3.869357	-0.659667	-1.256186
C	2.294424	0.683740	-1.637034
C	3.960783	-0.732152	1.140253
C	4.930318	-1.574325	-1.336834
C	4.985882	-1.619631	1.065747
C	5.483545	-2.046945	-0.183591
C	-0.055804	-0.719704	1.218739
C	-2.497497	-0.753239	0.617830
C	-3.673081	0.976178	-0.240768
C	-4.655737	-1.120986	0.121400
C	-4.809354	0.188269	-0.321633
C	-2.564981	3.030342	-0.595875
C	-5.567960	-3.258168	0.505321
H	3.537030	-0.382130	2.064916
H	5.270596	-1.875920	-2.316277
H	-0.833737	1.079315	0.592973
H	5.408228	-1.995652	1.985348
H	6.300907	-2.753333	-0.221977
H	-1.355359	-2.262522	1.321431
H	-5.745708	0.562348	-0.705694
H	-2.848943	3.992572	-1.012210
H	-1.750887	2.610450	-1.188376
H	-2.219298	3.174967	0.428611
H	-6.543684	-3.715356	0.365190
H	-5.288649	-3.312034	1.557819
H	-4.824895	-3.800130	-0.080165

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C16	1.699233
S2	C14	1.732922
S2	N10	1.669992
S2	O4	1.442510
S2	O3	1.442149
O5	C21	1.206568
O6	C26	1.422168
O6	C23	1.318546
O7	C27	1.419017
O7	C24	1.320321
N8	C14	1.381605
N8	C15	1.380735
N8	C17	1.362054
N9	C15	1.327241
N9	C16	1.322481
N10	C21	1.366434
N10	H30	1.025917
N11	C21	1.386996
N11	C22	1.376365
N11	H33	1.008927
N12	C23	1.329191
N12	C22	1.322973
N13	C24	1.325033
N13	C22	1.320891
C14	C16	1.384264
C15	C18	1.403119
C17	C19	1.357939
C17	H28	1.075678
C18	C20	1.363598
C18	H29	1.079841
C19	C20	1.411067
C19	H31	1.079553
C20	H32	1.080989
C23	C25	1.385083
C24	C25	1.390692
C25	H34	1.078980
C26	H36	1.090924
C26	H37	1.090864
C26	H35	1.086212
C27	H39	1.090261
C27	H40	1.090258
C27	H38	1.086598

Total SCF energy

	Value	Units
Total Energy	-2104.50262029	Eh
Nuclear Repulsion	2951.46946412	Eh
Electronic Energy	-5055.97208441	Eh
One Electron Energy	-8756.47875612	Eh
Two Electron Energy	3700.50667171	Eh
Potential Energy	-4202.62015146	Eh
Kinetic Energy	2098.11753117	Eh
Virial Ratio	2.00304325
Dispersion correction	-0.022056991	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.66706	11.78224	-0.88481
y	-11.06270	9.52347	-1.53922
z	6.18726	-6.03327	0.15399
μ [Debye]			4.52969

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2104.50262029	Eh
Final Single Point Energy	-2104.52467728
Nuclear Repulsion	2951.46946412	Eh
Dispersion correction	-0.022056991	Eh

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