azimsulfuron_CONF22_gas

Title:	azimsulfuron_CONF22_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427349
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_CONF22_gas
S	-1.817213	0.626067	1.596652
O	-1.583851	-0.604836	2.310559
O	-2.378541	1.776534	2.255899
O	-1.054676	2.772384	-0.303255
O	5.491160	1.503102	-1.492133
O	3.391452	-1.277859	1.575114
N	-3.852432	1.000714	-0.241581
N	-0.335832	1.010168	0.944310
N	-4.462033	0.430260	-1.264066
N	-2.059074	-3.120853	-1.182120
N	-0.524471	-1.896102	-0.188184
N	-0.927740	-3.755753	-1.019700
N	1.109901	2.168412	-0.461406
N	-0.003840	-3.049239	-0.429738
N	3.296164	1.839566	-0.971772
N	2.229125	0.418088	0.581976
C	-2.804444	0.263103	0.184866
C	-2.737439	-0.855661	-0.628314
C	-3.810162	-0.685755	-1.512075
C	-1.788536	-1.944688	-0.647251
C	-4.356081	2.273364	0.240284
C	-0.169189	2.032136	0.049380
C	2.256475	1.432547	-0.263987
C	-0.725773	-5.120632	-1.434147
C	4.414841	1.148966	-0.811040
C	3.359973	-0.263232	0.735495
C	4.518707	0.060431	0.046045
C	5.402110	2.617095	-2.365255
C	2.213306	-1.605167	2.303661
H	-4.112362	-1.336215	-2.317024
H	0.427722	0.336226	1.064213
H	-3.560352	3.010096	0.267034
H	-4.788965	2.170592	1.231767
H	-5.123261	2.579408	-0.462734
H	0.307857	-5.382576	-1.233763
H	-0.931788	-5.217269	-2.497184
H	-1.387204	-5.780601	-0.877539
H	5.437108	-0.492108	0.170410
H	6.386997	2.717432	-2.813637
H	5.152231	3.533201	-1.829200
H	4.660299	2.460436	-3.148895
H	1.390140	-1.878379	1.645045
H	1.898186	-0.784276	2.949400
H	2.480618	-2.459332	2.919573
H	1.204219	2.922524	-1.124847

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	1.760542
S1	N8	1.663603
S1	O2	1.441958
S1	O3	1.439885
O4	C22	1.206816
O5	C28	1.418186
O5	C25	1.322030
O6	C29	1.423355
O6	C26	1.317353
N7	C21	1.451032
N7	C17	1.350632
N7	N9	1.320040
N8	C22	1.368608
N8	H31	1.025470
N9	C19	1.316030
N10	C20	1.320091
N10	N12	1.307438
N11	C20	1.345720
N11	N14	1.288072
N12	C24	1.440643
N12	N14	1.304150
N13	C22	1.384032
N13	C23	1.376628
N13	H45	1.008828
N15	C25	1.324463
N15	C23	1.321960
N16	C26	1.329128
N16	C23	1.321184
C17	C18	1.384696
C18	C20	1.444561
C18	C19	1.400227
C19	H30	1.078131
C21	H33	1.086733
C21	H32	1.084746
C21	H34	1.084649
C24	H37	1.087595
C24	H36	1.087119
C24	H35	1.084970
C25	C27	1.389349
C26	C27	1.386637
C27	H38	1.078993
C28	H40	1.090433
C28	H41	1.090375
C28	H39	1.086792
C29	H43	1.090936
C29	H42	1.089046
C29	H44	1.086463

Total SCF energy

	Value	Units
Total Energy	-1826.96560655	Eh
Nuclear Repulsion	3191.79643727	Eh
Electronic Energy	-5018.76204382	Eh
One Electron Energy	-8848.33291001	Eh
Two Electron Energy	3829.57086619	Eh
Potential Energy	-3647.58679724	Eh
Kinetic Energy	1820.62119069	Eh
Virial Ratio	2.00348475
Dispersion correction	-0.025143181	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.75943	-7.33384	1.42559
y	-3.57450	2.30781	-1.26669
z	-5.90401	4.56335	-1.34066
μ [Debye]			5.92527

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1826.96560655	Eh
Final Single Point Energy	-1826.99074973
Nuclear Repulsion	3191.79643727	Eh
Dispersion correction	-0.025143181	Eh

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