cinosulfuron_CONF100_gas

Title:	cinosulfuron_CONF100_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426918
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H19N5O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
cinosulfuron_CONF100_gas
S	-2.322130	-1.568267	-0.198486
O	-1.530387	0.907420	1.206944
O	-2.013507	-1.961670	1.158892
O	-3.037949	-2.459436	-1.076613
O	1.233418	1.425337	2.048847
O	-1.501940	-0.368414	-2.850598
O	2.921320	-1.591962	1.451015
O	5.013493	0.822426	-1.712298
N	-0.821138	-1.214623	-0.845934
N	0.687601	-0.230024	-2.317321
N	2.881260	0.299088	-2.032160
N	1.758646	-0.963397	-0.393550
N	4.010237	-0.385649	-0.071271
C	-3.147390	-0.003743	-0.226458
C	-2.668660	1.079897	0.522089
C	-4.292110	0.111416	-0.996752
C	-3.387136	2.272474	0.489569
C	-1.105369	1.938351	2.072427
C	-5.000253	1.300882	-1.018619
C	-4.541932	2.371575	-0.272270
C	0.099099	1.495629	2.863172
C	-0.634189	-0.606521	-2.053681
C	1.810952	-0.302019	-1.547987
C	2.423746	1.386112	2.790115
C	2.881283	-0.966544	0.299706
C	3.945178	0.220379	-1.245088
C	1.733881	-2.220524	1.922386
C	6.199517	0.795532	-0.931836
H	-4.622680	-0.734104	-1.582355
H	-3.055312	3.137462	1.045504
H	-0.013157	-1.310803	-0.225302
H	-1.902848	2.188024	2.782069
H	-0.857589	2.845398	1.508969
H	-5.893791	1.388827	-1.619801
H	-5.081846	3.309233	-0.281648
H	0.236822	2.241441	3.661259
H	-0.108179	0.536748	3.360108
H	0.804568	0.260662	-3.192050
H	3.256993	1.350133	2.090609
H	2.538535	2.278043	3.419916
H	2.486764	0.505772	3.440669
H	0.920456	-1.506093	2.050970
H	1.994430	-2.650982	2.885089
H	1.403572	-3.014176	1.251663
H	6.941715	1.337021	-1.511815
H	6.543398	-0.223287	-0.754422
H	6.058876	1.286024	0.031512

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	C14	1.769060
S1	N9	1.672492
S1	O3	1.446544
S1	O4	1.441418
O2	C18	1.411566
O2	C15	1.339567
O5	C24	1.402818
O5	C21	1.398122
O6	C22	1.201983
O7	C27	1.423830
O7	C25	1.310825
O8	C28	1.420034
O8	C26	1.312266
N9	C22	1.365061
N9	H31	1.023361
N10	C22	1.399423
N10	C23	1.363443
N10	H38	1.009755
N11	C26	1.325745
N11	C23	1.319588
N12	C23	1.331496
N12	C25	1.319442
N13	C25	1.322724
N13	C26	1.322630
C14	C15	1.401350
C14	C16	1.384557
C15	C17	1.392661
C16	C19	1.384476
C16	H29	1.080329
C17	C20	1.387002
C17	H30	1.080451
C18	C21	1.507323
C18	H32	1.096313
C18	H33	1.096182
C19	C20	1.383285
C19	H34	1.080539
C20	H35	1.082034
C21	H36	1.100975
C21	H37	1.099710
C24	H40	1.097892
C24	H41	1.096444
C24	H39	1.088533
C27	H44	1.090347
C27	H42	1.090232
C27	H43	1.086267
C28	H47	1.090138
C28	H46	1.089827
C28	H45	1.086482

Total SCF energy

	Value	Units
Total Energy	-1781.72110087	Eh
Nuclear Repulsion	3119.48697148	Eh
Electronic Energy	-4901.20807235	Eh
One Electron Energy	-8645.27948748	Eh
Two Electron Energy	3744.07141513	Eh
Potential Energy	-3557.08060274	Eh
Kinetic Energy	1775.35950187	Eh
Virial Ratio	2.00358327
Dispersion correction	-0.027554202	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.81448	-9.45368	1.36080
y	13.12603	-11.21227	1.91376
z	18.56927	-16.87731	1.69196
μ [Debye]			7.35673

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.72110087	Eh
Final Single Point Energy	-1781.74865507
Nuclear Repulsion	3119.48697148	Eh
Dispersion correction	-0.027554202	Eh

Report data

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