metazosulfuron_CONF9_water

Title:	metazosulfuron_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429900
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H18ClN7O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
metazosulfuron_CONF9_water
Cl	-3.702956	1.852391	-2.167757
S	-1.406793	-1.619898	1.452472
O	-1.729779	2.587525	0.329931
O	0.952005	2.047258	0.060377
O	-1.951080	-2.923503	1.751073
O	-1.265094	-0.633995	2.503365
O	-0.574950	-2.962032	-0.996654
O	5.382976	0.067286	-2.078245
O	3.480530	0.654662	2.116441
N	-3.451874	-1.438771	-0.416412
N	-4.027239	-0.592772	-1.253993
N	0.105642	-1.771283	0.809679
N	-0.000104	1.101880	-0.226035
N	1.509258	-2.094129	-1.012679
N	3.444351	-1.022762	-1.549300
N	2.510926	-0.755488	0.600118
C	-2.368868	-0.887487	0.167205
C	-2.237058	0.399295	-0.321982
C	-0.784454	3.670393	0.413528
C	-1.222640	1.413867	-0.042900
C	0.518856	3.094750	0.915774
C	-3.312909	0.507809	-1.204563
C	-1.356603	4.721225	1.329056
C	-4.036990	-2.759897	-0.256938
C	0.290067	-2.319512	-0.434045
C	2.530078	-1.245855	-0.625003
C	4.426261	-0.200106	-1.205367
C	3.479746	0.096085	0.918358
C	4.500709	0.414023	0.038925
C	5.315832	-0.510438	-3.380128
C	2.434086	0.334389	3.031464
H	-0.646359	4.074011	-0.593991
H	0.403523	2.723383	1.941156
H	1.307205	3.846226	0.903688
H	-0.680014	5.574326	1.370434
H	-1.488200	4.341104	2.342540
H	-2.317882	5.079783	0.961851
H	-3.301538	-3.532391	-0.455473
H	-4.836003	-2.838386	-0.985663
H	-4.452536	-2.883526	0.738847
H	0.850340	-1.145983	1.161947
H	1.605785	-2.482899	-1.942631
H	5.295799	1.096862	0.300160
H	5.350531	-1.598811	-3.342098
H	6.192119	-0.143604	-3.907689
H	4.419625	-0.195678	-3.914119
H	2.635164	0.920591	3.923725
H	2.438265	-0.724083	3.292473
H	1.453056	0.608248	2.642473

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C22	1.699347
S2	C17	1.764632
S2	O6	1.447916
S2	N12	1.650321
S2	O5	1.443883
O3	C19	1.439872
O3	C20	1.331791
O4	C21	1.420057
O4	N13	1.371963
O7	C25	1.215572
O8	C27	1.322391
O8	C30	1.425894
O9	C28	1.321897
O9	C31	1.426495
N10	C17	1.348119
N10	C24	1.453673
N10	N11	1.322233
N11	C22	1.313008
N12	C25	1.371648
N12	H41	1.034248
N13	C20	1.274939
N14	C25	1.368226
N14	C26	1.382727
N14	H42	1.012556
N15	C27	1.326348
N15	C26	1.319087
N16	C26	1.319753
N16	C28	1.328558
C17	C18	1.382927
C18	C20	1.461604
C18	C22	1.395772
C19	C23	1.506584
C19	H32	1.094108
C19	C21	1.510706
C21	H34	1.089200
C21	H33	1.096642
C23	H35	1.089617
C23	H37	1.089707
C23	H36	1.090394
C24	H39	1.084261
C24	H38	1.084921
C24	H40	1.086071
C27	C29	1.389590
C28	C29	1.384504
C29	H43	1.080130
C30	H45	1.086631
C30	H44	1.089590
C30	H46	1.089682
C31	H47	1.086368
C31	H49	1.090290
C31	H48	1.090186

Solvation input


CPCM Dielectric	-0.04805471Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2350.80500437	Eh
Nuclear Repulsion	3889.93369260	Eh
Electronic Energy	-6240.73869698	Eh
One Electron Energy	-10968.04600690	Eh
Two Electron Energy	4727.30730992	Eh
Potential Energy	-4694.17225522	Eh
Kinetic Energy	2343.36725084	Eh
Virial Ratio	2.00317396
Dispersion correction	-0.031988811	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.22181	-16.11118	2.11063
y	9.54862	-7.39022	2.15840
z	7.64193	-7.63746	0.00447
μ [Debye]			7.67331

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2350.80500437	Eh
Final Single Point Energy	-2350.83699319
CPCM Dielectric	-0.04805471	Eh
Nuclear Repulsion	3889.9336926	Eh
Dispersion correction	-0.031988811	Eh

Report data

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