metazosulfuron_CONF56_water

Title:	metazosulfuron_CONF56_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429912
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_CONF56_water
Cl	-4.132688	2.081949	1.062245
S	-1.118872	-1.759155	-1.498136
O	-1.723481	2.524210	-1.118791
O	0.847549	2.186384	-0.257135
O	-0.785443	-0.908875	-2.622215
O	-1.582101	-3.109395	-1.720062
O	-0.742484	-2.769376	1.213082
O	5.335174	-0.198569	2.813133
O	3.869912	0.461476	-1.543645
N	-3.484879	-1.415752	-0.085305
N	-4.225712	-0.485323	0.491383
N	0.245199	-1.773756	-0.569903
N	-0.104321	1.217235	-0.035810
N	1.337370	-1.933981	1.472449
N	3.331153	-1.073346	2.145678
N	2.604604	-0.752163	-0.075790
C	-2.321238	-0.903541	-0.534890
C	-2.310480	0.445039	-0.231452
C	-0.759298	3.556274	-1.409156
C	-1.277525	1.451306	-0.474739
C	0.318959	3.500163	-0.355303
C	-3.537040	0.629783	0.407355
C	-1.483098	4.878239	-1.430119
C	-4.004278	-2.772215	-0.155045
C	0.216846	-2.197812	0.733207
C	2.473597	-1.216348	1.153163
C	4.424836	-0.375756	1.870098
C	3.695995	-0.038950	-0.332965
C	4.670066	0.189660	0.624439
C	5.124010	-0.778679	4.098936
C	2.887558	0.210022	-2.548643
H	-0.330230	3.336803	-2.390154
H	-0.076444	3.820111	0.615575
H	1.150926	4.148610	-0.624545
H	-2.278660	4.880033	-2.173860
H	-0.785149	5.672176	-1.692634
H	-1.913722	5.110795	-0.456414
H	-4.917118	-2.788919	0.429497
H	-3.297898	-3.476216	0.271283
H	-4.234995	-3.046660	-1.180175
H	1.034549	-1.168245	-0.852007
H	1.293042	-2.267709	2.427384
H	5.562055	0.761830	0.415312
H	5.992580	-0.502049	4.690129
H	5.059973	-1.865058	4.044971
H	4.226696	-0.386435	4.576365
H	1.922349	0.641403	-2.286279
H	2.772075	-0.856301	-2.742057
H	3.258851	0.696081	-3.446581

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	1.700724
S2	O6	1.444638
S2	O5	1.448345
S2	C17	1.762272
S2	N12	1.650006
O3	C20	1.328459
O3	C19	1.441914
O4	C21	1.419528
O4	N13	1.376332
O7	C25	1.215434
O8	C27	1.322659
O8	C30	1.426326
O9	C31	1.427680
O9	C28	1.321522
N10	C24	1.454177
N10	N11	1.321779
N10	C17	1.348535
N11	C22	1.313313
N12	C25	1.370665
N12	H41	1.034069
N13	C20	1.274306
N14	C25	1.368086
N14	C26	1.381287
N14	H42	1.012541
N15	C27	1.326167
N15	C26	1.319446
N16	C26	1.320211
N16	C28	1.328889
C17	C18	1.382338
C18	C22	1.395225
C18	C20	1.462449
C19	H32	1.092989
C19	C23	1.507288
C19	C21	1.508772
C21	H34	1.088643
C21	H33	1.096045
C23	H36	1.089212
C23	H35	1.089070
C23	H37	1.089780
C24	H38	1.084087
C24	H39	1.084595
C24	H40	1.086021
C27	C29	1.389784
C28	C29	1.384810
C29	H43	1.080165
C30	H45	1.089602
C30	H44	1.086484
C30	H46	1.089480
C31	H49	1.086464
C31	H47	1.089290
C31	H48	1.089858

Solvation input


CPCM Dielectric	-0.04774549Eh
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	-2350.80497274	Eh
Nuclear Repulsion	3852.77579055	Eh
Electronic Energy	-6203.58076329	Eh
One Electron Energy	-10893.96572698	Eh
Two Electron Energy	4690.38496369	Eh
Potential Energy	-4694.17172177	Eh
Kinetic Energy	2343.36674903	Eh
Virial Ratio	2.00317416
Dispersion correction	-0.030806186	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.90396	-16.90363	2.00033
y	9.34642	-7.14556	2.20086
z	-1.80569	2.30535	0.49966
μ [Debye]			7.66543

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2350.80497274	Eh
Final Single Point Energy	-2350.83577892
CPCM Dielectric	-0.04774549	Eh
Nuclear Repulsion	3852.77579055	Eh
Dispersion correction	-0.030806186	Eh

Report data

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