azimsulfuron_CONF42_octanol

Title:	azimsulfuron_CONF42_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427290
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_CONF42_octanol
S	-2.112767	1.804400	0.270991
O	-1.916865	2.019204	1.685223
O	-2.786397	2.803677	-0.522856
O	-1.284159	1.129695	-2.461666
O	4.929994	-1.315455	-1.386578
O	2.986459	0.979700	2.145872
N	-4.107256	0.093044	-0.584511
N	-0.596329	1.515140	-0.332175
N	-4.427934	-1.184179	-0.681766
N	-0.614481	-2.586286	0.663691
N	-0.462285	-0.716027	1.808690
N	0.451823	-2.540091	1.414067
N	0.855364	0.647896	-1.928594
N	0.568183	-1.440148	2.096532
N	2.901380	-0.308481	-1.668693
N	1.908685	0.845451	0.133969
C	-2.907426	0.252639	0.012700
C	-2.430170	-1.012264	0.320215
C	-3.433398	-1.865912	-0.152179
C	-1.183995	-1.424890	0.928062
C	-5.029035	1.083096	-1.108987
C	-0.403002	1.111722	-1.631755
C	1.935339	0.393736	-1.107670
C	1.460756	-3.574696	1.431545
C	3.933605	-0.605091	-0.891256
C	2.952043	0.544768	0.903012
C	4.018884	-0.207810	0.438119
C	4.857628	-1.753511	-2.741039
C	1.955797	1.847434	2.613664
H	-3.461203	-2.943453	-0.108565
H	0.193450	1.430876	0.323965
H	-5.290489	1.813669	-0.348988
H	-5.924477	0.548274	-1.406751
H	-4.607552	1.584771	-1.975666
H	2.276650	-3.311427	0.760078
H	1.009012	-4.505802	1.105030
H	1.840511	-3.684538	2.443081
H	4.865973	-0.453174	1.061968
H	3.995297	-2.398507	-2.911413
H	5.768230	-2.321536	-2.913705
H	4.821587	-0.914583	-3.436289
H	2.231308	2.104022	3.633256
H	0.981705	1.358415	2.625476
H	1.903224	2.761877	2.021418
H	0.959135	0.317738	-2.879521

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	1.762430
S1	N8	1.657427
S1	O2	1.443804
S1	O3	1.443096
O4	C22	1.210584
O5	C28	1.425375
O5	C25	1.320133
O6	C29	1.426203
O6	C26	1.317213
N7	C21	1.450846
N7	C17	1.349712
N7	N9	1.320451
N8	C22	1.374420
N8	H31	1.030229
N9	C19	1.316937
N10	C20	1.320257
N10	N12	1.304685
N11	C20	1.341215
N11	N14	1.291924
N12	C24	1.445219
N12	N14	1.299682
N13	C23	1.380166
N13	C22	1.373584
N13	H45	1.011946
N15	C25	1.325848
N15	C23	1.319504
N16	C26	1.330576
N16	C23	1.321523
C17	C18	1.386477
C18	C20	1.446613
C18	C19	1.399406
C19	H30	1.078782
C21	H34	1.086489
C21	H32	1.086137
C21	H33	1.084672
C24	H35	1.088973
C24	H37	1.086041
C24	H36	1.085193
C25	C27	1.390087
C26	C27	1.385875
C27	H38	1.080255
C28	H39	1.090258
C28	H41	1.090170
C28	H40	1.087043
C29	H44	1.090745
C29	H43	1.090016
C29	H42	1.086882

Solvation input


CPCM Dielectric	-0.04185803Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1826.98572683	Eh
Nuclear Repulsion	3299.17747610	Eh
Electronic Energy	-5126.16320293	Eh
One Electron Energy	-9063.26296924	Eh
Two Electron Energy	3937.09976631	Eh
Potential Energy	-3647.55609366	Eh
Kinetic Energy	1820.57036683	Eh
Virial Ratio	2.00352382
Dispersion correction	-0.028681971	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.12345	-8.25403	2.86943
y	-7.97348	5.42225	-2.55122
z	-1.86098	1.52323	-0.33775
μ [Debye]			9.79712

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1826.98572683	Eh
Final Single Point Energy	-1827.0144088
CPCM Dielectric	-0.04185803	Eh
Nuclear Repulsion	3299.1774761	Eh
Dispersion correction	-0.028681971	Eh

Report data

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