foramsulfuron_CONF168_octanol

Title:	foramsulfuron_CONF168_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428065
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_CONF168_octanol
S	-0.996549	1.296265	-1.416903
O	-1.600898	1.277903	-2.730716
O	-0.534074	2.546725	-0.845050
O	0.380134	0.712582	1.657033
O	-0.658731	-1.533509	-2.223357
O	-6.312498	-2.322245	1.291137
O	5.568320	-2.901215	0.084768
O	4.200649	1.526993	0.334209
N	0.356210	0.332088	-1.414764
N	-0.858642	2.485016	2.331004
N	-5.151872	-1.470897	-0.491757
N	1.468954	-1.702551	-1.495305
N	3.517354	-2.300670	-0.715192
N	2.824535	-0.050654	-0.580099
C	-2.106081	0.524744	-0.269340
C	-1.900606	0.669715	1.100098
C	-3.183874	-0.173986	-0.776846
C	-4.093475	-0.778973	0.089804
C	-2.817798	0.064911	1.946555
C	-0.683072	1.317119	1.698296
C	-3.899087	-0.654844	1.464515
C	-2.008113	3.342050	2.138891
C	0.267722	3.109002	2.991089
C	0.317253	-0.995552	-1.747862
C	2.652921	-1.320408	-0.902211
C	-6.148954	-2.168011	0.099105
C	4.663380	-1.966222	-0.140656
C	3.979038	0.271341	-0.006044
C	4.966641	-0.666041	0.246978
C	5.275867	-4.245654	-0.284772
C	3.180251	2.495399	0.101873
H	-3.327740	-0.255363	-1.845987
H	-2.692924	0.153556	3.017995
H	-4.579066	-1.106039	2.167951
H	-5.178548	-1.466516	-1.501236
H	-1.728838	4.234708	1.575525
H	-2.408381	3.657939	3.102483
H	-2.801168	2.839173	1.594958
H	0.964435	2.362728	3.360900
H	0.801634	3.785298	2.318538
H	-0.093741	3.690886	3.838079
H	1.412915	-2.682936	-1.738224
H	-6.819800	-2.604397	-0.652661
H	5.904495	-0.405521	0.715378
H	4.399389	-4.627911	0.238855
H	6.147267	-4.825754	0.007749
H	5.123407	-4.345779	-1.359499
H	3.581757	3.438050	0.465135
H	2.273484	2.255871	0.656850
H	2.951852	2.595935	-0.960020
H	1.195971	0.673930	-0.926749

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	1.772909
S1	N9	1.661204
S1	O3	1.450706
S1	O2	1.446264
O4	C20	1.223754
O5	C24	1.211626
O6	C26	1.213044
O7	C30	1.424642
O7	C27	1.320585
O8	C31	1.425834
O8	C28	1.319676
N9	C24	1.369343
N9	H51	1.029667
N10	C23	1.446985
N10	C22	1.446616
N10	C20	1.339824
N11	C18	1.391825
N11	C26	1.352501
N11	H35	1.009841
N12	C25	1.378249
N12	C24	1.374790
N12	H42	1.011585
N13	C27	1.324886
N13	C25	1.320278
N14	C28	1.328946
N14	C25	1.321167
C15	C16	1.392335
C15	C17	1.381095
C16	C20	1.503117
C16	C19	1.386910
C17	C18	1.394441
C17	H32	1.081842
C18	C21	1.393924
C19	C21	1.385495
C19	H33	1.082329
C21	H34	1.077391
C22	H36	1.091886
C22	H37	1.090188
C22	H38	1.085212
C23	H40	1.093052
C23	H41	1.089328
C23	H39	1.085861
C26	H43	1.098007
C27	C29	1.390215
C28	C29	1.384942
C29	H44	1.080203
C30	H45	1.090192
C30	H47	1.090095
C30	H46	1.086933
C31	H50	1.090821
C31	H49	1.089770
C31	H48	1.087087

Solvation input


CPCM Dielectric	-0.05272607Eh
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	-1913.37627865	Eh
Nuclear Repulsion	3506.54101053	Eh
Electronic Energy	-5419.91728919	Eh
One Electron Energy	-9596.36017975	Eh
Two Electron Energy	4176.44289056	Eh
Potential Energy	-3819.78067823	Eh
Kinetic Energy	1906.40439957	Eh
Virial Ratio	2.00365708
Dispersion correction	-0.030676633	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.79732	-4.36116	0.43616
y	7.43955	-7.14913	0.29042
z	13.62365	-12.75268	0.87097
μ [Debye]			2.58361

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1913.37627865	Eh
Final Single Point Energy	-1913.40695529
CPCM Dielectric	-0.05272607	Eh
Nuclear Repulsion	3506.54101053	Eh
Dispersion correction	-0.030676633	Eh

Report data

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