metazosulfuron_CONF26_water

Title:	metazosulfuron_CONF26_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429928
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_CONF26_water
Cl	-3.565678	0.827173	2.937344
S	-1.529194	-0.905740	-1.879289
O	-1.845432	2.547423	0.671077
O	0.865548	2.070698	0.641833
O	-1.465076	0.410732	-2.479535
O	-2.075708	-2.017307	-2.621900
O	-0.532866	-3.047356	-0.178108
O	3.399846	1.469583	-2.041426
O	5.746297	-0.877597	1.204635
N	-3.445696	-1.524616	0.033251
N	-3.958180	-1.087896	1.171769
N	0.021068	-1.234066	-1.421207
N	-0.042786	1.041295	0.630725
N	1.561922	-2.230507	0.003528
N	2.471876	-0.376506	-1.061400
N	3.647561	-1.559751	0.607137
C	-2.414215	-0.753884	-0.363921
C	-2.251570	0.248536	0.572579
C	-0.936510	3.625650	0.964034
C	-1.281925	1.341214	0.616209
C	0.348447	3.328323	0.225732
C	-3.253622	-0.030108	1.502355
C	-0.772294	3.784959	2.459843
C	-4.034501	-2.697668	-0.591688
C	0.296082	-2.224235	-0.513637
C	2.601965	-1.337583	-0.165863
C	3.485469	0.475483	-1.174780
C	4.660363	-0.715002	0.468104
C	4.641185	0.351414	-0.422550
C	2.220817	1.598260	-2.834847
C	5.785900	-1.934828	2.160757
H	-1.399044	4.517079	0.540358
H	1.116389	4.066923	0.450770
H	0.173503	3.325668	-0.855672
H	-0.146885	4.654363	2.662213
H	-0.303683	2.918172	2.926459
H	-1.736642	3.951991	2.938394
H	-4.797474	-3.064816	0.085283
H	-3.287795	-3.471366	-0.737253
H	-4.496845	-2.439543	-1.539816
H	0.741257	-0.507179	-1.566630
H	1.730270	-2.964473	0.680281
H	5.469770	1.037488	-0.520018
H	2.054624	0.718370	-3.456211
H	2.392057	2.458857	-3.475364
H	1.339823	1.783622	-2.220754
H	6.753302	-1.852057	2.648263
H	5.707710	-2.912293	1.685709
H	4.999295	-1.831958	2.907752

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	1.700442
S2	C17	1.761438
S2	O6	1.444206
S2	N12	1.649530
S2	O5	1.448277
O3	C19	1.440325
O3	C20	1.332475
O4	C21	1.422025
O4	N13	1.372904
O7	C25	1.215427
O8	C27	1.321606
O8	C30	1.426949
O9	C31	1.426000
O9	C28	1.322183
N10	C17	1.347489
N10	N11	1.322720
N10	C24	1.453716
N11	C22	1.313242
N12	C25	1.371040
N12	H41	1.033530
N13	C20	1.275001
N14	H42	1.012443
N14	C26	1.381194
N14	C25	1.367425
N15	C27	1.328951
N15	C26	1.320068
N16	C26	1.319151
N16	C28	1.326159
C17	C18	1.381424
C18	C20	1.461527
C18	C22	1.395075
C19	C23	1.513205
C19	H32	1.089993
C19	C21	1.511492
C21	H34	1.095467
C21	H33	1.088994
C23	H35	1.089933
C23	H36	1.090251
C23	H37	1.089439
C24	H40	1.085973
C24	H39	1.085066
C24	H38	1.084073
C27	C29	1.384530
C28	C29	1.389559
C29	H43	1.080162
C30	H45	1.086376
C30	H46	1.089780
C30	H44	1.089917
C31	H47	1.086453
C31	H49	1.089647
C31	H48	1.089597

Solvation input


CPCM Dielectric	-0.04883917Eh
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	-2350.80413181	Eh
Nuclear Repulsion	3883.07662388	Eh
Electronic Energy	-6233.88075569	Eh
One Electron Energy	-10954.40435121	Eh
Two Electron Energy	4720.52359553	Eh
Potential Energy	-4694.17822841	Eh
Kinetic Energy	2343.37409659	Eh
Virial Ratio	2.00317066
Dispersion correction	-0.032124535	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.55809	-17.42426	2.13383
y	9.19892	-7.29046	1.90846
z	-1.15093	1.74918	0.59825
μ [Debye]			7.43377

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2350.80413181	Eh
Final Single Point Energy	-2350.83625635
CPCM Dielectric	-0.04883917	Eh
Nuclear Repulsion	3883.07662388	Eh
Dispersion correction	-0.032124535	Eh

Report data

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