azimsulfuron_CONF46_gas

Title:	azimsulfuron_CONF46_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427324
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_CONF46_gas
S	-1.971695	0.558554	1.589604
O	-1.773210	-0.722010	2.224625
O	-2.558998	1.660504	2.306459
O	-1.072925	2.772251	-0.205535
O	5.354009	0.979749	-1.414907
O	3.100270	-1.450867	1.841513
N	-3.941401	1.056303	-0.276882
N	-0.455529	0.972315	1.044108
N	-4.469145	0.603316	-1.398363
N	-0.540066	-1.784659	-0.393997
N	-1.849141	-2.687556	-1.918096
N	-0.017970	-2.848548	-0.952404
N	1.069750	2.068487	-0.321263
N	-0.778877	-3.397300	-1.859472
N	3.212527	1.534138	-0.864422
N	2.074993	0.291245	0.785820
C	-2.873240	0.319443	0.100802
C	-2.702667	-0.669490	-0.853908
C	-3.743551	-0.432075	-1.761785
C	-1.701302	-1.697910	-1.015253
C	-4.519316	2.242457	0.326170
C	-0.230294	1.993666	0.163156
C	2.158955	1.255776	-0.115483
C	1.285290	-3.363541	-0.619501
C	4.270966	0.757031	-0.694466
C	3.144694	-0.477337	0.949372
C	4.304372	-0.298059	0.213856
C	5.342144	2.053821	-2.343385
C	1.948883	-1.565329	2.671203
H	-3.969785	-0.982289	-2.660594
H	0.304173	0.304402	1.210851
H	-4.943195	2.020740	1.301393
H	-5.304144	2.569209	-0.347047
H	-3.768841	3.020276	0.426584
H	1.449734	-4.255289	-1.215430
H	1.329044	-3.617970	0.436360
H	2.051270	-2.625780	-0.847725
H	5.178234	-0.916676	0.348744
H	6.321522	2.044347	-2.813805
H	5.184539	3.012795	-1.849434
H	4.571463	1.922730	-3.103210
H	2.150404	-2.400784	3.336049
H	1.043367	-1.770328	2.098442
H	1.790857	-0.665216	3.266565
H	1.209255	2.798499	-1.003799

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	1.756841
S1	N8	1.663588
S1	O2	1.443084
S1	O3	1.439826
O4	C22	1.205054
O5	C28	1.419804
O5	C25	1.319705
O6	C29	1.423790
O6	C26	1.321230
N7	C21	1.450730
N7	C17	1.351509
N7	N9	1.319633
N8	C22	1.367467
N8	H31	1.025211
N9	C19	1.315521
N10	C20	1.319831
N10	N12	1.310062
N11	C20	1.347732
N11	N14	1.285550
N12	C24	1.440322
N12	N14	1.304945
N13	C22	1.389379
N13	C23	1.374486
N13	H45	1.009076
N15	C25	1.324037
N15	C23	1.322274
N16	C26	1.327301
N16	C23	1.322769
C17	C18	1.385119
C18	C20	1.444442
C18	C19	1.401444
C19	H30	1.077857
C21	H32	1.086228
C21	H34	1.085494
C21	H33	1.084409
C24	H37	1.087705
C24	H36	1.086964
C24	H35	1.085075
C25	C27	1.392616
C26	C27	1.384911
C27	H38	1.079128
C28	H41	1.090169
C28	H40	1.090164
C28	H39	1.086539
C29	H43	1.090889
C29	H44	1.090702
C29	H42	1.086562

Total SCF energy

	Value	Units
Total Energy	-1826.96242162	Eh
Nuclear Repulsion	3243.99093833	Eh
Electronic Energy	-5070.95335995	Eh
One Electron Energy	-8951.46839909	Eh
Two Electron Energy	3880.51503914	Eh
Potential Energy	-3647.58566830	Eh
Kinetic Energy	1820.62324668	Eh
Virial Ratio	2.00348187
Dispersion correction	-0.027562508	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.73737	-11.00226	2.73511
y	-0.02042	-0.02359	-0.04401
z	-1.46521	1.22627	-0.23894
μ [Debye]			6.97947

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1826.96242162	Eh
Final Single Point Energy	-1826.98998413
Nuclear Repulsion	3243.99093833	Eh
Dispersion correction	-0.027562508	Eh

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