metazosulfuron_CONF58_gas

Title:	metazosulfuron_CONF58_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429979
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_CONF58_gas
Cl	-4.280049	2.099841	0.981381
S	-1.075816	-1.672122	-1.477089
O	-1.925683	2.645592	-1.152971
O	0.721161	2.353659	-0.526523
O	-0.692981	-0.799434	-2.561197
O	-1.540634	-3.014200	-1.714841
O	-0.716153	-2.747290	1.273905
O	5.486783	-0.511252	2.848440
O	3.980230	0.448386	-1.437490
N	-3.430082	-1.392765	-0.038851
N	-4.220538	-0.488258	0.512877
N	0.257082	-1.694993	-0.493916
N	-0.184121	1.354896	-0.255660
N	1.389921	-1.971611	1.509501
N	3.436838	-1.248707	2.173825
N	2.673030	-0.755880	-0.003487
C	-2.308571	-0.833469	-0.534686
C	-2.377087	0.523502	-0.284260
C	-1.010181	3.670429	-1.539666
C	-1.396998	1.563690	-0.579550
C	0.156753	3.643524	-0.576242
C	-3.604648	0.661829	0.371628
C	-1.753228	4.985501	-1.537861
C	-3.857951	-2.780043	-0.030169
C	0.230758	-2.180968	0.785293
C	2.546456	-1.290606	1.198569
C	4.555705	-0.589537	1.913053
C	3.799659	-0.096616	-0.251194
C	4.806269	0.027966	0.693986
C	5.255006	-1.162530	4.086964
C	2.968427	0.299939	-2.426171
H	-0.649713	3.440400	-2.548617
H	-0.172207	3.959188	0.423079
H	0.950371	4.315685	-0.903723
H	-2.610832	4.948983	-2.208014
H	-1.098007	5.787349	-1.878708
H	-2.111988	5.236054	-0.539302
H	-4.754087	-2.817623	0.579299
H	-3.086796	-3.408925	0.401603
H	-4.085170	-3.121665	-1.036235
H	1.039035	-1.079558	-0.749727
H	1.357375	-2.336226	2.449541
H	5.723125	0.560095	0.493170
H	6.140069	-0.972480	4.688116
H	5.125778	-2.237954	3.960938
H	4.376676	-0.764887	4.596123
H	2.780778	-0.748907	-2.659842
H	3.353727	0.796725	-3.312525
H	2.035337	0.773700	-2.125431

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	1.701718
S2	O6	1.440054
S2	O5	1.443412
S2	C17	1.763844
S2	N12	1.656433
O3	C20	1.333728
O3	C19	1.427574
O4	C21	1.408822
O4	N13	1.374929
O7	C25	1.206691
O8	C27	1.322113
O8	C30	1.418388
O9	C31	1.422418
O9	C28	1.317927
N10	C24	1.451788
N10	N11	1.321876
N10	C17	1.347758
N11	C22	1.312239
N12	H41	1.027448
N12	C25	1.368664
N13	C20	1.272623
N14	C26	1.377686
N14	C25	1.382739
N14	H42	1.008801
N15	C26	1.321234
N15	C27	1.324527
N16	C26	1.321700
N16	C28	1.328639
C17	C18	1.381585
C18	C22	1.398653
C18	C20	1.459370
C19	C21	1.513488
C19	H32	1.095825
C19	C23	1.510476
C21	H34	1.090355
C21	H33	1.098408
C23	H36	1.090161
C23	H35	1.089001
C23	H37	1.090232
C24	H39	1.084712
C24	H38	1.084400
C24	H40	1.086509
C27	C29	1.389322
C28	C29	1.386416
C29	H43	1.078941
C30	H45	1.090467
C30	H44	1.086664
C30	H46	1.090333
C31	H47	1.090822
C31	H48	1.086681
C31	H49	1.088830

Total SCF energy

	Value	Units
Total Energy	-2350.77994969	Eh
Nuclear Repulsion	3824.18793451	Eh
Electronic Energy	-6174.96788419	Eh
One Electron Energy	-10835.70892603	Eh
Two Electron Energy	4660.74104183	Eh
Potential Energy	-4694.24825581	Eh
Kinetic Energy	2343.46830612	Eh
Virial Ratio	2.00312001
Dispersion correction	-0.030029149	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.00890	-17.61448	1.39443
y	8.81020	-7.31502	1.49518
z	-1.58271	1.98153	0.39882
μ [Debye]			5.29466

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2350.77994969	Eh
Final Single Point Energy	-2350.80997884
Nuclear Repulsion	3824.18793451	Eh
Dispersion correction	-0.030029149	Eh

Report data

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