metazosulfuron_CONF57_water

Title:	metazosulfuron_CONF57_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429911
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_CONF57_water
Cl	-3.652066	0.662375	2.962722
S	-1.501228	-0.740451	-1.922828
O	-1.920879	2.533113	0.977147
O	0.781464	2.172544	0.730345
O	-1.418048	0.613187	-2.428407
O	-2.057610	-1.788293	-2.746133
O	-0.502208	-3.075154	-0.479484
O	3.436696	1.633146	-1.799680
O	5.862668	-1.202430	0.957905
N	-3.416611	-1.508525	-0.069165
N	-3.955578	-1.151522	1.083336
N	0.045150	-1.121770	-1.495837
N	-0.089568	1.117015	0.593354
N	1.608743	-2.310332	-0.257107
N	2.507911	-0.324448	-1.064188
N	3.731106	-1.765519	0.348857
C	-2.397939	-0.690874	-0.406044
C	-2.275031	0.259435	0.591329
C	-1.059756	3.686688	1.045650
C	-1.332338	1.369163	0.718949
C	0.291789	3.230093	1.540080
C	-3.284926	-0.096696	1.486187
C	-1.703507	4.698208	1.958551
C	-3.979685	-2.651048	-0.770225
C	0.327762	-2.223920	-0.731238
C	2.658010	-1.414577	-0.334623
C	3.532802	0.521544	-1.092151
C	4.750345	-0.918163	0.301456
C	4.712704	0.273751	-0.411782
C	2.247558	1.883960	-2.547449
C	5.939385	-2.416689	1.701171
H	-0.967232	4.088618	0.032846
H	0.229821	2.907514	2.586077
H	1.019950	4.036677	1.466980
H	-2.697308	4.971140	1.604469
H	-1.099774	5.604943	1.980520
H	-1.786879	4.318810	2.977538
H	-3.219345	-3.401569	-0.958052
H	-4.441439	-2.343312	-1.703582
H	-4.739205	-3.071690	-0.121343
H	0.763505	-0.380981	-1.545536
H	1.786559	-3.130084	0.309564
H	5.548607	0.957345	-0.439708
H	2.054087	1.095789	-3.274823
H	2.425841	2.817346	-3.074134
H	1.380841	2.004258	-1.899474
H	5.825405	-3.289827	1.059662
H	5.193803	-2.451025	2.494894
H	6.931589	-2.426602	2.143650

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	1.700334
S2	O6	1.444079
S2	N12	1.648942
S2	C17	1.762720
S2	O5	1.447365
O3	C19	1.441166
O3	C20	1.329596
O4	C21	1.419106
O4	N13	1.375356
O7	C25	1.215249
O8	C27	1.321171
O8	C30	1.426925
O9	C31	1.425747
O9	C28	1.322496
N10	C17	1.348975
N10	N11	1.321437
N10	C24	1.453924
N11	C22	1.313286
N12	C25	1.370845
N12	H41	1.033089
N13	C20	1.274296
N14	H42	1.012288
N14	C25	1.368642
N14	C26	1.381791
N15	C27	1.329243
N15	C26	1.320294
N16	C28	1.326313
N16	C26	1.319788
C17	C18	1.383093
C18	C20	1.461661
C18	C22	1.395524
C19	C23	1.506976
C19	H32	1.093563
C19	C21	1.509839
C21	H33	1.096361
C21	H34	1.089100
C23	H37	1.090517
C23	H36	1.089562
C23	H35	1.089728
C24	H39	1.085852
C24	H38	1.084748
C24	H40	1.083909
C27	C29	1.384367
C28	C29	1.389527
C29	H43	1.080192
C30	H45	1.086458
C30	H46	1.088826
C30	H44	1.089825
C31	H49	1.086441
C31	H48	1.089526
C31	H47	1.089447

Solvation input


CPCM Dielectric	-0.04743922Eh
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	-2350.80497366	Eh
Nuclear Repulsion	3842.01989008	Eh
Electronic Energy	-6192.82486374	Eh
One Electron Energy	-10872.46575289	Eh
Two Electron Energy	4679.64088915	Eh
Potential Energy	-4694.17317482	Eh
Kinetic Energy	2343.36820116	Eh
Virial Ratio	2.00317354
Dispersion correction	-0.030424774	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.98178	-15.88268	2.09910
y	10.86505	-9.10245	1.76260
z	-0.41832	1.65800	1.23968
μ [Debye]			7.64645

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2350.80497366	Eh
Final Single Point Energy	-2350.83539843
CPCM Dielectric	-0.04743922	Eh
Nuclear Repulsion	3842.01989008	Eh
Dispersion correction	-0.030424774	Eh

Report data

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