foramsulfuron_CONF163_gas

Title:	foramsulfuron_CONF163_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428082
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H20N6O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
foramsulfuron_CONF163_gas
S	-0.954669	1.270794	-1.336582
O	-1.534659	1.238109	-2.654772
O	-0.476728	2.512372	-0.760597
O	0.265595	0.885492	1.846400
O	-0.660734	-1.603754	-2.076167
O	-6.429264	-2.177626	1.279655
O	5.689732	-2.995080	-0.178910
O	4.284712	1.386245	0.439501
N	0.370138	0.264550	-1.273981
N	-1.039972	2.674980	2.328792
N	-5.076398	-1.569946	-0.469638
N	1.487143	-1.769063	-1.416848
N	3.583728	-2.379743	-0.801053
N	2.872427	-0.151178	-0.485146
C	-2.104483	0.534919	-0.200222
C	-1.979712	0.756592	1.166666
C	-3.135444	-0.220026	-0.722907
C	-4.076485	-0.799231	0.124283
C	-2.934645	0.184951	1.994794
C	-0.803216	1.462135	1.782695
C	-3.973181	-0.585467	1.497837
C	-2.154433	3.510001	1.942439
C	0.061005	3.372522	2.952536
C	0.315304	-1.059568	-1.623518
C	2.696906	-1.401882	-0.874306
C	-6.141048	-2.188587	0.111255
C	4.760012	-2.060950	-0.283374
C	4.057229	0.152607	0.034489
C	5.072304	-0.782564	0.162565
C	5.377778	-4.309043	-0.611837
C	3.228612	2.336350	0.364857
H	-3.197026	-0.362092	-1.794028
H	-2.867397	0.340114	3.063999
H	-4.690565	-1.015292	2.177396
H	-4.991945	-1.693819	-1.465789
H	-1.845347	4.260053	1.210557
H	-2.556515	4.022570	2.817100
H	-2.954281	2.923099	1.501678
H	0.617132	3.972260	2.225901
H	-0.326999	4.040765	3.721152
H	0.744893	2.668475	3.416957
H	1.423234	-2.740979	-1.679066
H	-6.738920	-2.721655	-0.646736
H	6.033887	-0.535947	0.585287
H	5.131196	-4.338913	-1.673522
H	4.544942	-4.733271	-0.050135
H	6.273430	-4.897495	-0.431156
H	2.901431	2.500899	-0.662920
H	3.643080	3.261900	0.755914
H	2.373656	2.034223	0.969894
H	1.202806	0.595898	-0.774116

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	C15	1.776203
S1	N9	1.664800
S1	O3	1.449725
S1	O2	1.440514
O4	C20	1.216114
O5	C24	1.205686
O6	C26	1.203473
O7	C30	1.418182
O7	C27	1.322078
O8	C31	1.422539
O8	C28	1.318198
N9	C24	1.370573
N9	H51	1.026154
N10	C22	1.445182
N10	C23	1.444912
N10	C20	1.351025
N11	C18	1.395195
N11	C26	1.361482
N11	H35	1.007370
N12	C24	1.385389
N12	C25	1.375754
N12	H42	1.008694
N13	C27	1.324109
N13	C25	1.322131
N14	C28	1.328933
N14	C25	1.321557
C15	C16	1.390356
C15	C17	1.380588
C16	C20	1.503804
C16	C19	1.387251
C17	C18	1.392396
C17	H32	1.082255
C18	C21	1.393922
C19	C21	1.385304
C19	H33	1.082496
C21	H34	1.077585
C22	H36	1.092595
C22	H37	1.090609
C22	H38	1.085579
C23	H39	1.094057
C23	H40	1.089893
C23	H41	1.085851
C26	H43	1.102798
C27	C29	1.389481
C28	C29	1.386119
C29	H44	1.078960
C30	H46	1.090456
C30	H45	1.090353
C30	H47	1.086791
C31	H48	1.091077
C31	H50	1.090092
C31	H49	1.086900

Total SCF energy

	Value	Units
Total Energy	-1913.34235640	Eh
Nuclear Repulsion	3490.54383633	Eh
Electronic Energy	-5403.88619273	Eh
One Electron Energy	-9563.12875781	Eh
Two Electron Energy	4159.24256507	Eh
Potential Energy	-3819.80161411	Eh
Kinetic Energy	1906.45925771	Eh
Virial Ratio	2.00361041
Dispersion correction	-0.030293010	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.38855	-3.88019	0.50836
y	7.79502	-7.82284	-0.02782
z	12.39861	-11.92626	0.47235
μ [Debye]			1.76526

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1913.3423564	Eh
Final Single Point Energy	-1913.37264941
Nuclear Repulsion	3490.54383633	Eh
Dispersion correction	-0.030293010	Eh

Report data

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