metazosulfuron_CONF15_gas

Title:	metazosulfuron_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430002
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_CONF15_gas
Cl	-4.138334	2.114243	0.859064
S	-1.070556	-1.838136	-1.502563
O	-1.729235	2.546618	-1.208592
O	0.913368	2.079717	-0.611428
O	-0.649493	-1.019902	-2.615697
O	-1.582090	-3.169359	-1.700325
O	-0.810722	-2.746513	1.312969
O	4.971540	0.275509	3.094973
O	3.907826	0.380917	-1.424839
N	-3.433454	-1.423368	-0.113083
N	-4.190324	-0.476750	0.415620
N	0.250929	-1.872461	-0.501320
N	-0.060648	1.158231	-0.317393
N	1.252769	-1.875646	1.591648
N	3.111464	-0.806599	2.340912
N	2.584576	-0.762929	0.042411
C	-2.280047	-0.923085	-0.597256
C	-2.290741	0.439533	-0.364715
C	-0.795204	3.623305	-1.275545
C	-1.259998	1.430054	-0.648076
C	0.556317	3.018059	-1.603313
C	-3.520412	0.641740	0.271248
C	-0.810418	4.429352	0.009435
C	-3.920727	-2.790529	-0.083322
C	0.152237	-2.208433	0.823906
C	2.361329	-1.111110	1.297154
C	4.177378	-0.060532	2.092972
C	3.646965	-0.000639	-0.189000
C	4.508111	0.394192	0.822173
C	4.643669	-0.182112	4.396959
C	3.060031	-0.068307	-2.471951
H	-1.129701	4.246244	-2.107907
H	1.344147	3.771953	-1.610425
H	0.523287	2.540955	-2.591336
H	-1.821375	4.762312	0.239655
H	-0.182854	5.314410	-0.100434
H	-0.436514	3.858049	0.858609
H	-4.140707	-3.145893	-1.086116
H	-4.830377	-2.775469	0.506768
H	-3.186595	-3.440925	0.380243
H	1.046440	-1.276486	-0.766075
H	1.152952	-2.106837	2.568602
H	5.376944	1.006100	0.635528
H	3.671764	0.188247	4.724041
H	5.419412	0.209598	5.049511
H	4.636813	-1.271010	4.454074
H	2.033563	0.274490	-2.344906
H	3.062569	-1.156047	-2.555697
H	3.470315	0.358074	-3.383459

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	1.701652
S2	N12	1.658309
S2	O6	1.439768
S2	O5	1.444254
S2	C17	1.766286
O3	C20	1.334570
O3	C19	1.426938
O4	C21	1.411314
O4	N13	1.372698
O7	C25	1.206649
O8	C27	1.321977
O8	C30	1.418479
O9	C31	1.420212
O9	C28	1.319444
N10	C24	1.451706
N10	C17	1.347240
N10	N11	1.322295
N11	C22	1.311734
N12	H41	1.028649
N12	C25	1.370708
N13	C20	1.273452
N14	H42	1.008886
N14	C26	1.378458
N14	C25	1.382514
N15	C27	1.324486
N15	C26	1.320932
N16	C26	1.321155
N16	C28	1.327896
C17	C18	1.382359
C18	C20	1.457346
C18	C22	1.399081
C19	H32	1.092139
C19	C23	1.516943
C19	C21	1.516695
C21	H33	1.090451
C21	H34	1.097683
C23	H36	1.090521
C23	H35	1.088989
C23	H37	1.089627
C24	H40	1.084831
C24	H39	1.084387
C24	H38	1.086403
C27	C29	1.389636
C28	C29	1.385617
C29	H43	1.078953
C30	H44	1.090297
C30	H46	1.090416
C30	H45	1.086756
C31	H48	1.090962
C31	H49	1.086729
C31	H47	1.089627

Total SCF energy

	Value	Units
Total Energy	-2350.77812553	Eh
Nuclear Repulsion	3886.10542270	Eh
Electronic Energy	-6236.88354823	Eh
One Electron Energy	-10959.46851622	Eh
Two Electron Energy	4722.58496799	Eh
Potential Energy	-4694.25003916	Eh
Kinetic Energy	2343.47191362	Eh
Virial Ratio	2.00311769
Dispersion correction	-0.032007010	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.43133	-18.95755	1.47379
y	7.95134	-6.45553	1.49581
z	1.12908	-0.77467	0.35441
μ [Debye]			5.41295

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2350.77812553	Eh
Final Single Point Energy	-2350.81013254
Nuclear Repulsion	3886.1054227	Eh
Dispersion correction	-0.032007010	Eh

Report data

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