foramsulfuron_CONF166_gas

Title:	foramsulfuron_CONF166_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428079
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_CONF166_gas
S	-0.931726	1.250813	-1.314417
O	-1.505644	1.212786	-2.635194
O	-0.444501	2.492437	-0.746405
O	0.258106	0.893731	1.890080
O	-0.654106	-1.631289	-2.042603
O	-6.448663	-2.129896	1.295697
O	5.736460	-3.006502	-0.263200
O	4.300719	1.348607	0.460974
N	0.383526	0.232532	-1.237410
N	-1.036992	2.701703	2.330249
N	-5.070181	-1.563262	-0.446898
N	1.496775	-1.801540	-1.393325
N	3.612012	-2.402512	-0.832072
N	2.885971	-0.187205	-0.461961
C	-2.093615	0.534606	-0.178169
C	-1.979357	0.772847	1.186770
C	-3.123185	-0.222756	-0.700019
C	-4.072924	-0.788562	0.146393
C	-2.943077	0.214674	2.013938
C	-0.804511	1.479000	1.805038
C	-3.980244	-0.558222	1.518018
C	-2.141773	3.538850	1.921529
C	0.062076	3.399057	2.957465
C	0.324222	-1.090050	-1.591452
C	2.714521	-1.432336	-0.870477
C	-6.147169	-2.162752	0.131031
C	4.795810	-2.080267	-0.333910
C	4.078426	0.120273	0.037732
C	5.105560	-0.806180	0.126138
C	5.429885	-4.316437	-0.711544
C	3.227743	2.283081	0.441203
H	-3.177272	-0.377032	-1.769817
H	-2.884015	0.383072	3.081639
H	-4.704291	-0.977483	2.197095
H	-4.972729	-1.705514	-1.439397
H	-1.820995	4.276121	1.181734
H	-2.548236	4.066766	2.784954
H	-2.941672	2.950991	1.482105
H	-0.329738	4.081964	3.711129
H	0.733657	2.696159	3.441245
H	0.632854	3.983123	2.229462
H	1.434517	-2.770713	-1.665888
H	-6.738168	-2.707233	-0.624235
H	6.073764	-0.557360	0.532080
H	6.328521	-4.902889	-0.539160
H	5.182890	-4.333908	-1.773535
H	4.599523	-4.751770	-0.154907
H	2.873329	2.474498	-0.572803
H	3.636735	3.202685	0.851497
H	2.392267	1.948413	1.056055
H	1.218907	0.559891	-0.738938

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	1.775950
S1	N9	1.665147
S1	O3	1.449709
S1	O2	1.440583
O4	C20	1.216111
O5	C24	1.205654
O6	C26	1.203505
O7	C30	1.418073
O7	C27	1.322019
O8	C31	1.422993
O8	C28	1.318087
N9	C24	1.370433
N9	H51	1.026401
N10	C22	1.445133
N10	C23	1.444871
N10	C20	1.350887
N11	C18	1.395233
N11	C26	1.361357
N11	H35	1.007366
N12	C24	1.385768
N12	C25	1.375713
N12	H42	1.008694
N13	C27	1.324154
N13	C25	1.322198
N14	C28	1.328979
N14	C25	1.321602
C15	C16	1.390278
C15	C17	1.380557
C16	C20	1.503719
C16	C19	1.387271
C17	C18	1.392320
C17	H32	1.082217
C18	C21	1.393916
C19	C21	1.385287
C19	H33	1.082512
C21	H34	1.077576
C22	H36	1.092595
C22	H37	1.090601
C22	H38	1.085592
C23	H41	1.094033
C23	H39	1.089903
C23	H40	1.085877
C26	H43	1.102799
C27	C29	1.389564
C28	C29	1.386050
C29	H44	1.078944
C30	H46	1.090475
C30	H47	1.090349
C30	H45	1.086825
C31	H48	1.091081
C31	H50	1.089984
C31	H49	1.086870

Total SCF energy

	Value	Units
Total Energy	-1913.34238999	Eh
Nuclear Repulsion	3487.93317838	Eh
Electronic Energy	-5401.27556838	Eh
One Electron Energy	-9557.89463139	Eh
Two Electron Energy	4156.61906301	Eh
Potential Energy	-3819.80133601	Eh
Kinetic Energy	1906.45894602	Eh
Virial Ratio	2.00361059
Dispersion correction	-0.030269190	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.39476	-3.87588	0.51887
y	7.88956	-7.92748	-0.03792
z	12.24312	-11.79103	0.45209
μ [Debye]			1.75190

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1913.34238999	Eh
Final Single Point Energy	-1913.37265918
Nuclear Repulsion	3487.93317838	Eh
Dispersion correction	-0.030269190	Eh

Report data

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