foramsulfuron_CONF153_gas

Title:	foramsulfuron_CONF153_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428092
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_CONF153_gas
S	-0.896688	1.252718	-1.303897
O	-1.485872	1.226220	-2.618216
O	-0.398174	2.488540	-0.732940
O	0.333576	0.860298	1.875745
O	-0.643255	-1.623334	-2.052120
O	-6.407279	-2.105318	1.353211
O	5.726733	-3.082006	-0.273756
O	4.361665	1.299884	0.425412
N	0.415413	0.228956	-1.249018
N	-0.944622	2.669332	2.358805
N	-5.054832	-1.525560	-0.405761
N	1.511742	-1.813336	-1.422926
N	3.614275	-2.445246	-0.850673
N	2.923634	-0.216199	-0.494913
C	-2.049671	0.534777	-0.159053
C	-1.915993	0.761175	1.206098
C	-3.094003	-0.207283	-0.673776
C	-4.039989	-0.768305	0.180196
C	-2.875622	0.207516	2.041023
C	-0.727104	1.451949	1.814649
C	-3.927596	-0.549628	1.552314
C	-2.047495	3.519704	1.972387
C	0.168372	3.351493	2.978157
C	0.343594	-1.091679	-1.608150
C	2.733044	-1.460724	-0.896902
C	-6.126034	-2.124956	0.183203
C	4.801925	-2.140414	-0.350810
C	4.119453	0.073412	0.007404
C	5.130937	-0.869465	0.104231
C	5.397058	-4.389479	-0.713027
C	3.307752	2.254969	0.390542
H	-3.162714	-0.353125	-1.743972
H	-2.801338	0.366962	3.109129
H	-4.648401	-0.965234	2.237034
H	-4.977253	-1.654328	-1.401852
H	-2.434846	4.046200	2.845373
H	-2.860205	2.942435	1.542538
H	-1.731444	4.258327	1.231923
H	-0.208080	4.029973	3.743535
H	0.840430	2.638366	3.446059
H	0.734467	3.938116	2.248556
H	1.437169	-2.781983	-1.694274
H	-6.735484	-2.653072	-0.569022
H	6.101595	-0.634294	0.512486
H	4.574431	-4.814449	-0.137050
H	6.292741	-4.985201	-0.558356
H	5.126529	-4.407061	-1.769045
H	3.732671	3.170240	0.794261
H	2.462577	1.943022	1.004141
H	2.962867	2.443216	-0.627295
H	1.257501	0.549704	-0.758076

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	1.776366
S1	N9	1.665145
S1	O3	1.449746
S1	O2	1.440581
O4	C20	1.216070
O5	C24	1.205669
O6	C26	1.203496
O7	C30	1.418143
O7	C27	1.322045
O8	C31	1.422721
O8	C28	1.318192
N9	C24	1.370478
N9	H51	1.026165
N10	C22	1.445261
N10	C23	1.444886
N10	C20	1.351089
N11	C18	1.395237
N11	C26	1.361480
N11	H35	1.007371
N12	C24	1.385520
N12	C25	1.375723
N12	H42	1.008696
N13	C27	1.324122
N13	C25	1.322115
N14	C28	1.328977
N14	C25	1.321651
C15	C16	1.390239
C15	C17	1.380660
C16	C20	1.503649
C16	C19	1.387273
C17	C18	1.392445
C17	H32	1.082271
C18	C21	1.393973
C19	C21	1.385191
C19	H33	1.082493
C21	H34	1.077557
C22	H38	1.092584
C22	H36	1.090570
C22	H37	1.085591
C23	H41	1.094033
C23	H39	1.089887
C23	H40	1.085884
C26	H43	1.102805
C27	C29	1.389468
C28	C29	1.386179
C29	H44	1.078960
C30	H45	1.090442
C30	H47	1.090261
C30	H46	1.086764
C31	H50	1.091043
C31	H49	1.090016
C31	H48	1.086861

Total SCF energy

	Value	Units
Total Energy	-1913.34236809	Eh
Nuclear Repulsion	3488.34001800	Eh
Electronic Energy	-5401.68238609	Eh
One Electron Energy	-9558.71716580	Eh
Two Electron Energy	4157.03477970	Eh
Potential Energy	-3819.79972759	Eh
Kinetic Energy	1906.45735950	Eh
Virial Ratio	2.00361141
Dispersion correction	-0.030249081	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.57286	-4.06068	0.51219
y	7.76192	-7.79797	-0.03604
z	12.33231	-11.87425	0.45806
μ [Debye]			1.74896

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1913.34236809	Eh
Final Single Point Energy	-1913.37261717
Nuclear Repulsion	3488.340018	Eh
Dispersion correction	-0.030249081	Eh

Report data

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