metazosulfuron_CONF23_gas

Title:	metazosulfuron_CONF23_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429997
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_CONF23_gas
Cl	-3.460047	1.163708	2.811580
S	-1.597877	-1.091995	-1.895047
O	-1.726263	2.639488	0.608786
O	0.908165	2.103937	0.030175
O	-1.462071	0.155053	-2.609925
O	-2.261759	-2.220907	-2.492012
O	-0.584519	-3.129759	0.016295
O	3.259466	1.312327	-2.217838
O	5.442190	-0.465883	1.473247
N	-3.378464	-1.495178	0.190725
N	-3.855612	-0.941561	1.292230
N	-0.043751	-1.488359	-1.465567
N	-0.024017	1.102264	0.123816
N	1.505836	-2.280064	0.073897
N	2.387266	-0.494407	-1.127516
N	3.478089	-1.385880	0.764308
C	-2.394214	-0.752027	-0.352452
C	-2.219900	0.356433	0.456657
C	-0.741635	3.650682	0.821086
C	-1.231937	1.423549	0.367401
C	0.375859	3.395382	-0.172322
C	-3.174108	0.165682	1.463262
C	-0.285399	3.661294	2.267883
C	-3.931753	-2.770694	-0.228879
C	0.223022	-2.355575	-0.436350
C	2.494365	-1.336544	-0.115822
C	3.332704	0.430917	-1.239184
C	4.428207	-0.473254	0.624619
C	4.412288	0.493065	-0.372912
C	2.174688	1.233593	-3.130099
C	5.479202	-1.450738	2.492343
H	-1.238045	4.593275	0.581794
H	1.203322	4.092539	-0.037586
H	-0.002843	3.500079	-1.196968
H	-1.139233	3.760356	2.936617
H	0.377672	4.509136	2.442697
H	0.255082	2.754062	2.536769
H	-3.139074	-3.500136	-0.356564
H	-4.486806	-2.668066	-1.156878
H	-4.600595	-3.084976	0.564786
H	0.675004	-0.777322	-1.656666
H	1.668729	-2.900316	0.852885
H	5.187240	1.237776	-0.467926
H	1.212853	1.377476	-2.638060
H	2.161022	0.281084	-3.661964
H	2.334355	2.036566	-3.844751
H	6.390946	-1.259208	3.052060
H	5.511928	-2.459795	2.080120
H	4.620375	-1.376098	3.159947

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	1.701699
S2	O5	1.443822
S2	C17	1.768991
S2	N12	1.660381
S2	O6	1.439288
O3	C19	1.427262
O3	C20	1.334591
O4	C21	1.411448
O4	N13	1.371525
O7	C25	1.206802
O8	C27	1.319095
O8	C30	1.419564
O9	C31	1.417697
O9	C28	1.322265
N10	C17	1.347614
N10	N11	1.321921
N10	C24	1.452287
N11	C22	1.311368
N12	C25	1.372049
N12	H41	1.028932
N13	C20	1.273432
N14	H42	1.008994
N14	C26	1.379642
N14	C25	1.382630
N15	C26	1.320678
N15	C27	1.327610
N16	C26	1.320900
N16	C28	1.324811
C17	C18	1.383375
C18	C20	1.456974
C18	C22	1.400054
C19	C23	1.517065
C19	H32	1.091863
C19	C21	1.516849
C21	H33	1.090356
C21	H34	1.097395
C23	H37	1.089720
C23	H35	1.089060
C23	H36	1.090440
C24	H40	1.084448
C24	H39	1.086185
C24	H38	1.084771
C27	C29	1.385565
C28	C29	1.388918
C29	H43	1.078968
C30	H45	1.091027
C30	H46	1.086732
C30	H44	1.089923
C31	H47	1.086850
C31	H48	1.090502
C31	H49	1.090344

Total SCF energy

	Value	Units
Total Energy	-2350.77733068	Eh
Nuclear Repulsion	3911.29685414	Eh
Electronic Energy	-6262.07418482	Eh
One Electron Energy	-11009.85162519	Eh
Two Electron Energy	4747.77744036	Eh
Potential Energy	-4694.24815558	Eh
Kinetic Energy	2343.47082490	Eh
Virial Ratio	2.00311781
Dispersion correction	-0.032612133	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.39558	-18.77335	1.62223
y	8.15632	-6.79670	1.35962
z	-0.35520	1.04401	0.68881
μ [Debye]			5.65780

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2350.77733068	Eh
Final Single Point Energy	-2350.80994282
Nuclear Repulsion	3911.29685414	Eh
Dispersion correction	-0.032612133	Eh

Report data

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