azimsulfuron_CONF26_gas

Title:	azimsulfuron_CONF26_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427345
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_CONF26_gas
S	-2.016048	0.821438	-1.312302
O	-2.652480	2.039523	-1.741741
O	-1.880849	-0.303295	-2.204316
O	-1.020572	2.688869	0.763058
O	5.579275	1.187886	1.082509
O	3.126054	-1.024445	-2.179834
N	-3.827834	0.915050	0.775844
N	-0.463438	1.139107	-0.807612
N	-4.292172	0.221335	1.798400
N	-1.771568	-3.178707	1.133536
N	-0.467233	-1.829143	-0.013753
N	-0.657992	-3.749361	0.750909
N	1.139572	2.065995	0.598726
N	0.129451	-2.968421	0.067566
N	3.355354	1.632264	0.837990
N	2.110847	0.498843	-0.816447
C	-2.815996	0.269085	0.156650
C	-2.617496	-0.920784	0.837266
C	-3.580252	-0.883950	1.853557
C	-1.637349	-1.962807	0.636505
C	-4.413459	2.213466	0.499722
C	-0.188467	2.011447	0.210816
C	2.243570	1.359801	0.176528
C	-0.320705	-5.119491	1.052963
C	4.434876	0.964887	0.458923
C	3.202485	-0.161789	-1.187177
C	4.429182	0.031641	-0.570421
C	5.600226	2.133933	2.138666
C	1.875137	-1.211652	-2.832705
H	-3.763965	-1.622146	2.617509
H	0.273065	0.488525	-1.101815
H	-5.137083	2.390929	1.287893
H	-4.913909	2.219198	-0.464440
H	-3.649040	2.983788	0.514800
H	-1.149170	-5.554215	1.600833
H	0.580994	-5.157063	1.659482
H	-0.159127	-5.673504	0.131751
H	5.316933	-0.502846	-0.871161
H	6.626323	2.150977	2.496451
H	4.935823	1.846033	2.953995
H	5.318121	3.130156	1.796769
H	1.517723	-0.288432	-3.290818
H	1.113965	-1.590986	-2.152333
H	2.061071	-1.946270	-3.611301
H	1.315470	2.705134	1.359159

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	1.761485
S1	N8	1.663197
S1	O3	1.441871
S1	O2	1.439859
O4	C22	1.206760
O5	C28	1.418066
O5	C25	1.322209
O6	C29	1.423404
O6	C26	1.317340
N7	C21	1.450891
N7	C17	1.350736
N7	N9	1.320027
N8	C22	1.368861
N8	H31	1.025792
N9	C19	1.315875
N10	C20	1.320404
N10	N12	1.308473
N11	C20	1.345315
N11	N14	1.288642
N12	C24	1.443002
N12	N14	1.302648
N13	C22	1.384607
N13	C23	1.376871
N13	H45	1.008810
N15	C25	1.324557
N15	C23	1.322056
N16	C26	1.328740
N16	C23	1.320933
C17	C18	1.385074
C18	C20	1.444578
C18	C19	1.400394
C19	H30	1.078103
C21	H33	1.086320
C21	H34	1.085339
C21	H32	1.084591
C24	H36	1.087354
C24	H37	1.087046
C24	H35	1.084205
C25	C27	1.389435
C26	C27	1.386574
C27	H38	1.078992
C28	H40	1.090449
C28	H41	1.090384
C28	H39	1.086819
C29	H42	1.090847
C29	H43	1.089120
C29	H44	1.086484

Total SCF energy

	Value	Units
Total Energy	-1826.96438356	Eh
Nuclear Repulsion	3202.80446762	Eh
Electronic Energy	-5029.76885118	Eh
One Electron Energy	-8870.37197410	Eh
Two Electron Energy	3840.60312292	Eh
Potential Energy	-3647.58632973	Eh
Kinetic Energy	1820.62194618	Eh
Virial Ratio	2.00348367
Dispersion correction	-0.025385513	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.57692	-7.96384	1.61308
y	-4.35955	2.91026	-1.44929
z	4.75568	-3.66476	1.09092
μ [Debye]			6.17012

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1826.96438356	Eh
Final Single Point Energy	-1826.98976907
Nuclear Repulsion	3202.80446762	Eh
Dispersion correction	-0.025385513	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License