azimsulfuron_CONF25_gas

Title:	azimsulfuron_CONF25_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427346
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_CONF25_gas
S	-2.008667	0.818893	-1.295004
O	-2.636683	2.042354	-1.721631
O	-1.877238	-0.304014	-2.189818
O	-1.006376	2.681652	0.782423
O	5.609771	1.239383	1.030074
O	3.135444	-1.022561	-2.181773
N	-3.824679	0.918705	0.788608
N	-0.456193	1.126109	-0.784955
N	-4.299230	0.223791	1.805892
N	-1.811581	-3.196523	1.132328
N	-0.490159	-1.856438	-0.007672
N	-0.704480	-3.777566	0.749804
N	1.153669	2.061836	0.607544
N	0.094029	-3.001616	0.071002
N	3.377142	1.654648	0.816741
N	2.121302	0.495301	-0.811231
C	-2.817026	0.266593	0.169364
C	-2.632258	-0.928849	0.844191
C	-3.598993	-0.889038	1.856641
C	-1.662524	-1.979863	0.641616
C	-4.398465	2.223632	0.517549
C	-0.176381	2.003769	0.227684
C	2.258955	1.364756	0.173788
C	-0.391444	-5.151281	1.050708
C	4.459066	0.998431	0.425261
C	3.215936	-0.152752	-1.195689
C	4.449424	0.059766	-0.599090
C	5.634759	2.192255	2.080048
C	1.876576	-1.232454	-2.812179
H	-3.792816	-1.629968	2.615445
H	0.278490	0.475253	-1.082484
H	-3.626670	2.986372	0.531747
H	-5.117374	2.406127	1.308769
H	-4.902439	2.236620	-0.444686
H	-1.170673	-5.801286	0.660222
H	-0.313204	-5.288367	2.126874
H	0.557074	-5.388721	0.580190
H	5.339202	-0.464881	-0.910951
H	4.986570	1.901058	2.907168
H	5.334823	3.182672	1.736475
H	6.665863	2.224499	2.422013
H	2.060722	-1.967744	-3.590581
H	1.496462	-0.317278	-3.268245
H	1.133336	-1.620344	-2.116896
H	1.333238	2.706095	1.362814

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	1.761492
S1	N8	1.662741
S1	O3	1.441834
S1	O2	1.439886
O4	C22	1.206711
O5	C28	1.418110
O5	C25	1.322111
O6	C29	1.423452
O6	C26	1.317349
N7	C21	1.451047
N7	C17	1.350584
N7	N9	1.320216
N8	C22	1.368948
N8	H31	1.025620
N9	C19	1.315787
N10	C20	1.320332
N10	N12	1.307520
N11	C20	1.345826
N11	N14	1.287982
N12	C24	1.440704
N12	N14	1.304027
N13	C22	1.384449
N13	C23	1.376852
N13	H45	1.008835
N15	C25	1.324552
N15	C23	1.322032
N16	C26	1.328911
N16	C23	1.321046
C17	C18	1.385140
C18	C20	1.444317
C18	C19	1.400434
C19	H30	1.078113
C21	H34	1.086303
C21	H32	1.085192
C21	H33	1.084511
C24	H36	1.087680
C24	H35	1.087283
C24	H37	1.085104
C25	C27	1.389417
C26	C27	1.386574
C27	H38	1.078989
C28	H39	1.090446
C28	H40	1.090381
C28	H41	1.086810
C29	H43	1.090885
C29	H44	1.089166
C29	H42	1.086495

Total SCF energy

	Value	Units
Total Energy	-1826.96530807	Eh
Nuclear Repulsion	3198.81776494	Eh
Electronic Energy	-5025.78307301	Eh
One Electron Energy	-8862.37791228	Eh
Two Electron Energy	3836.59483927	Eh
Potential Energy	-3647.58649272	Eh
Kinetic Energy	1820.62118465	Eh
Virial Ratio	2.00348459
Dispersion correction	-0.025289865	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.54974	-7.93640	1.61334
y	-4.30167	2.87838	-1.42329
z	4.65626	-3.59191	1.06436
μ [Debye]			6.10110

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1826.96530807	Eh
Final Single Point Energy	-1826.99059794
Nuclear Repulsion	3198.81776494	Eh
Dispersion correction	-0.025289865	Eh

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