foramsulfuron_CONF161_water

Title:	foramsulfuron_CONF161_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428054
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_CONF161_water
S	-0.991294	1.294660	-1.378731
O	-1.579803	1.279696	-2.701376
O	-0.528197	2.548722	-0.814448
O	0.312720	0.788379	1.754830
O	-0.664712	-1.519837	-2.214217
O	-6.289763	-2.385674	1.274837
O	5.594118	-2.938332	-0.009137
O	4.203774	1.469765	0.405313
N	0.356078	0.323504	-1.362885
N	-0.951135	2.579701	2.324883
N	-5.121532	-1.516176	-0.495703
N	1.469232	-1.709362	-1.511207
N	3.527277	-2.326681	-0.771135
N	2.824521	-0.084005	-0.551691
C	-2.117299	0.535780	-0.241563
C	-1.947058	0.712485	1.129403
C	-3.172170	-0.190132	-0.759475
C	-4.090571	-0.793515	0.098287
C	-2.873448	0.109369	1.966526
C	-0.754701	1.391658	1.740282
C	-3.930905	-0.638080	1.473690
C	-2.086514	3.431237	2.031813
C	0.180748	3.254606	2.928076
C	0.317033	-0.995273	-1.729206
C	2.658003	-1.343365	-0.914689
C	-6.106796	-2.237482	0.081784
C	4.677916	-2.003489	-0.198016
C	3.984425	0.224285	0.020362
C	4.978913	-0.715386	0.227899
C	5.310437	-4.278254	-0.406183
C	3.164941	2.435337	0.243496
H	-3.294479	-0.295037	-1.828986
H	-2.775294	0.218813	3.038217
H	-4.617947	-1.086061	2.171748
H	-5.128998	-1.523840	-1.505624
H	-2.883335	2.884389	1.539174
H	-1.790351	4.256240	1.382539
H	-2.487267	3.849628	2.953706
H	0.763962	3.802563	2.184866
H	-0.185236	3.966956	3.664567
H	0.832448	2.550054	3.435115
H	1.406784	-2.682325	-1.780451
H	-6.750870	-2.698271	-0.676668
H	5.920111	-0.466575	0.695472
H	5.159400	-4.356316	-1.482261
H	4.438343	-4.676518	0.110989
H	6.185944	-4.857128	-0.126174
H	3.564615	3.365288	0.638236
H	2.277700	2.157533	0.811360
H	2.907948	2.579124	-0.806167
H	1.199936	0.656902	-0.873974

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	1.771140
S1	N9	1.660965
S1	O3	1.451050
S1	O2	1.447742
O4	C20	1.226191
O5	C24	1.214177
O6	C26	1.216065
O7	C30	1.426012
O7	C27	1.322510
O8	C31	1.427476
O8	C28	1.321939
N9	C24	1.369266
N9	H51	1.030672
N10	C23	1.449309
N10	C22	1.449168
N10	C20	1.338578
N11	C18	1.392100
N11	C26	1.350747
N11	H35	1.009978
N12	C25	1.379480
N12	C24	1.372956
N12	H42	1.011459
N13	C27	1.325477
N13	C25	1.320286
N14	C28	1.329536
N14	C25	1.321167
C15	C16	1.392751
C15	C17	1.381280
C16	C20	1.502053
C16	C19	1.386623
C17	C18	1.394018
C17	H32	1.081581
C18	C21	1.393337
C19	C21	1.385562
C19	H33	1.081727
C21	H34	1.077032
C22	H37	1.090825
C22	H38	1.088825
C22	H36	1.084739
C23	H39	1.092134
C23	H40	1.088028
C23	H41	1.085447
C26	H43	1.096543
C27	C29	1.389681
C28	C29	1.383857
C29	H44	1.079993
C30	H45	1.089426
C30	H46	1.089325
C30	H47	1.086284
C31	H50	1.090189
C31	H49	1.089422
C31	H48	1.086447

Solvation input


CPCM Dielectric	-0.06511620Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1913.37468298	Eh
Nuclear Repulsion	3500.55644871	Eh
Electronic Energy	-5413.93113169	Eh
One Electron Energy	-9584.49799593	Eh
Two Electron Energy	4170.56686424	Eh
Potential Energy	-3819.76010819	Eh
Kinetic Energy	1906.38542521	Eh
Virial Ratio	2.00366624
Dispersion correction	-0.030595525	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.60847	-4.14907	0.45940
y	7.70958	-7.38057	0.32900
z	13.04236	-12.27290	0.76946
μ [Debye]			2.42653

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1913.37468298	Eh
Final Single Point Energy	-1913.4052785
CPCM Dielectric	-0.0651162	Eh
Nuclear Repulsion	3500.55644871	Eh
Dispersion correction	-0.030595525	Eh

Report data

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