metazosulfuron_CONF54_water

Title:	metazosulfuron_CONF54_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429914
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_CONF54_water
Cl	-3.450194	0.690734	3.059540
S	-1.581218	-0.815337	-1.903346
O	-1.774182	2.508419	0.834722
O	0.916089	2.016673	0.713292
O	-1.515718	0.531646	-2.430190
O	-2.183164	-1.873891	-2.679020
O	-0.528254	-3.110289	-0.451946
O	3.325956	1.641659	-1.879939
O	5.726295	-1.004723	1.079649
N	-3.413635	-1.534236	0.055835
N	-3.887670	-1.149907	1.228190
N	-0.013877	-1.190757	-1.543696
N	0.004610	0.990168	0.634826
N	1.575905	-2.315321	-0.276729
N	2.442691	-0.333177	-1.131430
N	3.648615	-1.671198	0.393902
C	-2.400504	-0.739194	-0.344837
C	-2.209178	0.220973	0.630195
C	-0.866107	3.627845	0.850045
C	-1.228597	1.304060	0.693975
C	0.450119	3.156183	1.419679
C	-3.176749	-0.103470	1.581168
C	-1.494440	4.725897	1.668363
C	-4.028266	-2.676939	-0.599605
C	0.290275	-2.259325	-0.739925
C	2.596470	-1.385889	-0.349903
C	3.431909	0.555003	-1.135592
C	4.636771	-0.787435	0.362370
C	4.586348	0.378230	-0.391964
C	2.154272	1.833714	-2.670818
C	5.805064	-2.177045	1.887193
H	-0.726377	3.952101	-0.184724
H	0.346573	2.922266	2.485448
H	1.213915	3.923636	1.304080
H	-2.456550	5.023721	1.253997
H	-0.846897	5.601958	1.663326
H	-1.640069	4.415431	2.703082
H	-4.550310	-2.370984	-1.501375
H	-4.744600	-3.091759	0.100004
H	-3.285858	-3.431701	-0.834331
H	0.696509	-0.446016	-1.633421
H	1.764310	-3.108878	0.322872
H	5.393285	1.096337	-0.400460
H	2.019868	1.030285	-3.394774
H	2.311425	2.768085	-3.202440
H	1.260605	1.923710	-2.054603
H	6.770750	-2.126463	2.382410
H	5.758164	-3.084949	1.286820
H	5.018054	-2.200627	2.640379

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	1.700328
S2	O6	1.443796
S2	N12	1.651316
S2	C17	1.762378
S2	O5	1.447832
O3	C19	1.441509
O3	C20	1.329644
O4	C21	1.419364
O4	N13	1.375014
O7	C25	1.215344
O8	C27	1.321401
O8	C30	1.426611
O9	C31	1.425718
O9	C28	1.322409
N10	C17	1.348727
N10	N11	1.321679
N10	C24	1.453665
N11	C22	1.313405
N12	C25	1.371275
N12	H41	1.033121
N13	C20	1.273902
N14	C25	1.367673
N14	H42	1.012300
N14	C26	1.382299
N15	C26	1.320089
N15	C27	1.329448
N16	C28	1.326078
N16	C26	1.319718
C17	C18	1.381743
C18	C20	1.462424
C18	C22	1.394922
C19	C23	1.506707
C19	H32	1.093350
C19	C21	1.509768
C21	H33	1.096039
C21	H34	1.088913
C23	H37	1.090064
C23	H36	1.089413
C23	H35	1.089061
C24	H38	1.085968
C24	H40	1.084404
C24	H39	1.083819
C27	C29	1.384543
C28	C29	1.389366
C29	H43	1.080230
C30	H45	1.086448
C30	H46	1.089248
C30	H44	1.089805
C31	H48	1.089466
C31	H47	1.086438
C31	H49	1.089601

Solvation input


CPCM Dielectric	-0.04754348Eh
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	-2350.80501211	Eh
Nuclear Repulsion	3865.17871127	Eh
Electronic Energy	-6215.98372338	Eh
One Electron Energy	-10918.73176762	Eh
Two Electron Energy	4702.74804424	Eh
Potential Energy	-4694.17778467	Eh
Kinetic Energy	2343.37277256	Eh
Virial Ratio	2.00317160
Dispersion correction	-0.031084502	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.74353	-15.61970	2.12383
y	11.40734	-9.51790	1.88944
z	-1.33197	2.39805	1.06609
μ [Debye]			7.71685

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2350.80501211	Eh
Final Single Point Energy	-2350.83609661
CPCM Dielectric	-0.04754348	Eh
Nuclear Repulsion	3865.17871127	Eh
Dispersion correction	-0.031084502	Eh

Report data

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