azimsulfuron_CONF7_octanol

Title:	azimsulfuron_CONF7_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427281
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_CONF7_octanol
S	-2.064002	0.764965	-1.342283
O	-2.742709	1.941621	-1.829394
O	-1.950045	-0.400639	-2.188936
O	-1.070202	2.790915	0.525232
O	3.013682	-1.183099	-2.117278
O	5.468124	1.093654	1.096893
N	-3.825044	0.913157	0.785995
N	-0.506819	1.141506	-0.928306
N	-4.219452	0.262794	1.864589
N	-1.547438	-3.049441	1.332281
N	-0.383447	-1.722476	0.024874
N	-0.430227	-3.589974	0.930848
N	1.092034	2.153395	0.417084
N	0.276525	-2.824138	0.153688
N	2.033806	0.470529	-0.881403
N	3.278476	1.632588	0.749804
C	-2.802546	0.274465	0.177126
C	-2.524246	-0.860961	0.923097
C	-3.453648	-0.804100	1.967323
C	-1.502162	-1.867757	0.748222
C	-4.502430	2.146824	0.434946
C	-0.222946	2.078735	0.030757
C	2.177543	1.376096	0.068927
C	-0.025532	-4.927087	1.295886
C	3.099550	-0.268805	-1.170557
C	4.334369	0.889481	0.451497
C	4.310667	-0.106427	-0.517746
C	1.800783	-1.306049	-2.857274
C	5.518651	2.113019	2.090501
H	-3.575969	-1.495515	2.786321
H	0.239620	0.479558	-1.187724
H	-5.198939	2.358207	1.239219
H	-5.055447	2.038869	-0.494223
H	-3.794811	2.965065	0.351147
H	0.015519	-5.012711	2.378264
H	0.957132	-5.111344	0.875323
H	-0.736232	-5.646646	0.897019
H	5.178540	-0.704650	-0.754067
H	0.970921	-1.618641	-2.224748
H	1.988366	-2.077611	-3.599618
H	1.546185	-0.377576	-3.369768
H	4.818195	1.921163	2.903583
H	5.317049	3.098204	1.669414
H	6.532909	2.092311	2.480650
H	1.275052	2.838696	1.138403

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	1.759159
S1	N8	1.654684
S1	O3	1.445144
S1	O2	1.443066
O4	C22	1.212249
O5	C28	1.426126
O5	C25	1.318934
O6	C29	1.424400
O6	C26	1.320463
N7	C21	1.450525
N7	C17	1.350611
N7	N9	1.319809
N8	C22	1.370687
N8	H31	1.030846
N9	C19	1.317298
N10	C20	1.318921
N10	N12	1.304410
N11	C20	1.340098
N11	N14	1.290665
N12	C24	1.443919
N12	N14	1.299993
N13	C23	1.379760
N13	C22	1.372587
N13	H45	1.011649
N15	C25	1.328923
N15	C23	1.320545
N16	C26	1.325181
N16	C23	1.319634
C17	C18	1.386765
C18	C20	1.445294
C18	C19	1.399082
C19	H30	1.078784
C21	H33	1.086663
C21	H34	1.085019
C21	H32	1.084741
C24	H37	1.087177
C24	H35	1.086535
C24	H36	1.084644
C25	C27	1.385400
C26	C27	1.389902
C27	H38	1.080242
C28	H41	1.090657
C28	H39	1.089254
C28	H40	1.087000
C29	H42	1.090206
C29	H43	1.090205
C29	H44	1.086906

Solvation input


CPCM Dielectric	-0.03822121Eh
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	-1826.98949874	Eh
Nuclear Repulsion	3221.83050759	Eh
Electronic Energy	-5048.82000633	Eh
One Electron Energy	-8909.18765124	Eh
Two Electron Energy	3860.36764491	Eh
Potential Energy	-3647.59132890	Eh
Kinetic Energy	1820.60183016	Eh
Virial Ratio	2.00350855
Dispersion correction	-0.025805544	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.79366	-7.44883	2.34483
y	-4.27172	2.50695	-1.76477
z	4.91498	-3.29093	1.62405
μ [Debye]			8.52552

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1826.98949874	Eh
Final Single Point Energy	-1827.01530429
CPCM Dielectric	-0.03822121	Eh
Nuclear Repulsion	3221.83050759	Eh
Dispersion correction	-0.025805544	Eh

Report data

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