metazosulfuron_CONF33_gas

Title:	metazosulfuron_CONF33_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429988
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_CONF33_gas
Cl	-4.295256	2.092335	0.919415
S	-1.069064	-1.701986	-1.497684
O	-2.004884	2.664522	-1.187238
O	0.697264	2.340188	-0.799354
O	-0.683593	-0.862797	-2.606578
O	-1.527654	-3.052024	-1.699528
O	-0.740981	-2.687561	1.284380
O	5.403702	-0.351682	2.922047
O	4.038915	0.359631	-1.458882
N	-3.417232	-1.404095	-0.056924
N	-4.210281	-0.496934	0.486878
N	0.258226	-1.694369	-0.502327
N	-0.198233	1.358485	-0.455408
N	1.353481	-1.891373	1.534723
N	3.376013	-1.127118	2.224300
N	2.681931	-0.756002	-0.000434
C	-2.308043	-0.844057	-0.578282
C	-2.388341	0.518222	-0.354789
C	-1.145286	3.799183	-1.270824
C	-1.432857	1.566196	-0.687292
C	0.210991	3.291749	-1.722102
C	-3.608978	0.656403	0.316474
C	-1.113626	4.547087	0.048692
C	-3.837464	-2.793284	-0.020360
C	0.212439	-2.134128	0.793105
C	2.517670	-1.224007	1.224450
C	4.503813	-0.483881	1.963005
C	3.818743	-0.114796	-0.248645
C	4.795315	0.062249	0.719023
C	5.123212	-0.915592	4.193058
C	3.056377	0.154789	-2.465460
H	-1.576887	4.434312	-2.047350
H	0.950043	4.093115	-1.754353
H	0.131249	2.851690	-2.724262
H	-2.123266	4.805666	0.364552
H	-0.548883	5.473487	-0.061589
H	-0.646672	3.963662	0.841692
H	-4.078850	-3.150456	-1.017844
H	-4.724079	-2.825002	0.603440
H	-3.057167	-3.412119	0.409139
H	1.041932	-1.087774	-0.770198
H	1.296888	-2.213487	2.489087
H	5.719480	0.581538	0.518016
H	5.984145	-0.682531	4.813805
H	4.997908	-1.997340	4.137163
H	4.226047	-0.484976	4.638729
H	3.462331	0.609173	-3.365214
H	2.112385	0.635363	-2.212221
H	2.880588	-0.905817	-2.650151

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	1.701886
S2	O6	1.440017
S2	O5	1.443077
S2	C17	1.765336
S2	N12	1.659064
O3	C20	1.335470
O3	C19	1.425956
O4	C21	1.411876
O4	N13	1.372572
O7	C25	1.206917
O8	C27	1.321756
O8	C30	1.418499
O9	C31	1.421457
O9	C28	1.318420
N10	C24	1.451819
N10	N11	1.321964
N10	C17	1.347500
N11	C22	1.311788
N12	H41	1.026600
N12	C25	1.368805
N13	C20	1.273268
N14	H42	1.008846
N14	C26	1.377310
N14	C25	1.382355
N15	C26	1.321302
N15	C27	1.324372
N16	C26	1.321496
N16	C28	1.328569
C17	C18	1.382824
C18	C22	1.399872
C18	C20	1.456625
C19	C21	1.516782
C19	H32	1.092090
C19	C23	1.517065
C21	H33	1.090608
C21	H34	1.097422
C23	H36	1.090557
C23	H37	1.089624
C23	H35	1.089038
C24	H40	1.084569
C24	H39	1.084536
C24	H38	1.086652
C27	C29	1.389504
C28	C29	1.386153
C29	H43	1.078956
C30	H46	1.090393
C30	H45	1.090415
C30	H44	1.086669
C31	H47	1.086656
C31	H48	1.089129
C31	H49	1.090824

Total SCF energy

	Value	Units
Total Energy	-2350.77885733	Eh
Nuclear Repulsion	3840.12948382	Eh
Electronic Energy	-6190.90834115	Eh
One Electron Energy	-10867.55882891	Eh
Two Electron Energy	4676.65048775	Eh
Potential Energy	-4694.24756813	Eh
Kinetic Energy	2343.46871079	Eh
Virial Ratio	2.00311937
Dispersion correction	-0.030732292	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.55532	-19.11546	1.43986
y	7.41429	-6.01675	1.39754
z	0.90669	-0.54320	0.36349
μ [Debye]			5.18330

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2350.77885733	Eh
Final Single Point Energy	-2350.80958963
Nuclear Repulsion	3840.12948382	Eh
Dispersion correction	-0.030732292	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License