metazosulfuron_CONF55_water

Title:	metazosulfuron_CONF55_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429913
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_CONF55_water
Cl	-3.541697	0.682630	3.014486
S	-1.543727	-0.789357	-1.912058
O	-1.840371	2.520531	0.897545
O	0.856868	2.086787	0.716701
O	-1.473342	0.558574	-2.434845
O	-2.122353	-1.848310	-2.704461
O	-0.512976	-3.096996	-0.460548
O	3.372651	1.641928	-1.836592
O	5.793776	-1.094572	1.022962
N	-3.416803	-1.523274	0.000309
N	-3.921177	-1.148046	1.162726
N	0.015226	-1.162374	-1.520373
N	-0.036286	1.045886	0.612860
N	1.594808	-2.315662	-0.267697
N	2.472544	-0.328680	-1.098267
N	3.691065	-1.715632	0.372096
C	-2.398914	-0.720495	-0.372218
C	-2.238630	0.237668	0.611275
C	-0.953626	3.655884	0.939959
C	-1.274569	1.333015	0.702192
C	0.379759	3.188426	1.473293
C	-3.227156	-0.097654	1.537065
C	-1.589379	4.712954	1.805752
C	-4.010088	-2.665308	-0.675533
C	0.310338	-2.245721	-0.733551
C	2.627582	-1.400308	-0.342980
C	3.476844	0.542086	-1.111739
C	4.692173	-0.846667	0.334621
C	4.644675	0.332874	-0.398204
C	2.192987	1.859929	-2.608606
C	5.875929	-2.288822	1.796857
H	-0.835314	4.018661	-0.084975
H	0.295009	2.910471	2.530503
H	1.127636	3.974444	1.378965
H	-1.709682	4.365936	2.832706
H	-2.565449	5.004078	1.418471
H	-0.959592	5.602027	1.817907
H	-4.500066	-2.358804	-1.595017
H	-4.751015	-3.078232	-0.000621
H	-3.261191	-3.421746	-0.884295
H	0.727952	-0.417600	-1.589700
H	1.780400	-3.121004	0.316869
H	5.464216	1.036421	-0.414779
H	2.032862	1.063598	-3.335258
H	2.358885	2.794676	-3.137054
H	1.310625	1.962538	-1.978627
H	5.799851	-3.179489	1.173973
H	5.108499	-2.321651	2.569686
H	6.854849	-2.265605	2.267598

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	1.700162
S2	O6	1.443638
S2	N12	1.650119
S2	C17	1.762723
S2	O5	1.447473
O3	C19	1.441229
O3	C20	1.329845
O4	C21	1.419039
O4	N13	1.375493
O7	C25	1.215338
O8	C27	1.321333
O8	C30	1.426582
O9	C31	1.425446
O9	C28	1.322422
N10	C17	1.348825
N10	N11	1.321515
N10	C24	1.453613
N11	C22	1.313438
N12	C25	1.371066
N12	H41	1.033186
N13	C20	1.274272
N14	H42	1.012293
N14	C25	1.368128
N14	C26	1.382086
N15	C27	1.329298
N15	C26	1.320182
N16	C28	1.326168
N16	C26	1.319757
C17	C18	1.382399
C18	C20	1.462007
C18	C22	1.395246
C19	C23	1.507042
C19	H32	1.093661
C19	C21	1.510257
C21	H33	1.096419
C21	H34	1.089056
C23	H35	1.090655
C23	H37	1.089601
C23	H36	1.089703
C24	H38	1.086036
C24	H40	1.084724
C24	H39	1.083967
C27	C29	1.384461
C28	C29	1.389462
C29	H43	1.080232
C30	H45	1.086523
C30	H46	1.089020
C30	H44	1.089865
C31	H47	1.089523
C31	H49	1.086472
C31	H48	1.089629

Solvation input


CPCM Dielectric	-0.04749248Eh
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	-2350.80503860	Eh
Nuclear Repulsion	3854.50836732	Eh
Electronic Energy	-6205.31340592	Eh
One Electron Energy	-10897.41292307	Eh
Two Electron Energy	4692.09951715	Eh
Potential Energy	-4694.17351641	Eh
Kinetic Energy	2343.36847780	Eh
Virial Ratio	2.00317345
Dispersion correction	-0.030781158	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.85172	-15.73904	2.11267
y	11.16752	-9.32792	1.83960
z	-0.89342	2.04020	1.14678
μ [Debye]			7.69397

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2350.8050386	Eh
Final Single Point Energy	-2350.83581976
CPCM Dielectric	-0.04749248	Eh
Nuclear Repulsion	3854.50836732	Eh
Dispersion correction	-0.030781158	Eh

Report data

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