metazosulfuron_CONF35_gas

Title:	metazosulfuron_CONF35_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429987
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_CONF35_gas
Cl	-4.323014	2.090958	0.913628
S	-1.062864	-1.685513	-1.486105
O	-2.043580	2.673582	-1.200969
O	0.662821	2.377054	-0.823681
O	-0.680140	-0.847383	-2.596559
O	-1.510792	-3.039599	-1.684925
O	-0.732401	-2.674070	1.294252
O	5.452909	-0.435533	2.915797
O	4.060528	0.365525	-1.440323
N	-3.414264	-1.401805	-0.047544
N	-4.215075	-0.499267	0.492530
N	0.261538	-1.665777	-0.486653
N	-0.221526	1.388916	-0.469652
N	1.365065	-1.886875	1.543998
N	3.406185	-1.166896	2.225315
N	2.696740	-0.748444	0.013629
C	-2.310624	-0.834167	-0.572596
C	-2.403294	0.528410	-0.355795
C	-1.195413	3.816022	-1.294173
C	-1.459024	1.583613	-0.697039
C	0.163483	3.319250	-1.749127
C	-3.624457	0.658679	0.316130
C	-1.164754	4.571030	0.021340
C	-3.823475	-2.794174	-0.006118
C	0.220478	-2.118410	0.804386
C	2.536924	-1.233821	1.232380
C	4.542164	-0.538492	1.963440
C	3.842894	-0.124097	-0.235728
C	4.831444	0.021162	0.725058
C	5.175576	-1.015130	4.180455
C	3.064660	0.195194	-2.440437
H	-1.636631	4.443013	-2.071911
H	0.894772	4.127392	-1.788584
H	0.083521	2.873361	-2.748641
H	-0.608298	5.501564	-0.096042
H	-0.689687	3.995683	0.815410
H	-2.175249	4.822736	0.340000
H	-4.063072	-3.156219	-1.002278
H	-4.709261	-2.830764	0.618569
H	-3.038089	-3.405596	0.424526
H	1.043357	-1.057136	-0.753983
H	1.311805	-2.221211	2.494354
H	5.762612	0.527300	0.522858
H	4.289602	-0.577603	4.641553
H	6.045920	-0.805531	4.796414
H	5.032602	-2.093766	4.108759
H	3.472417	0.652333	-3.337969
H	2.134215	0.693294	-2.171614
H	2.863888	-0.858781	-2.637202

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	1.701884
S2	O6	1.440041
S2	O5	1.442930
S2	C17	1.765274
S2	N12	1.659317
O3	C20	1.335546
O3	C19	1.425918
O4	C21	1.411921
O4	N13	1.372524
O7	C25	1.206940
O8	C27	1.321757
O8	C30	1.418523
O9	C31	1.421617
O9	C28	1.318387
N10	C24	1.451848
N10	N11	1.321950
N10	C17	1.347558
N11	C22	1.311787
N12	H41	1.026231
N12	C25	1.368702
N13	C20	1.273190
N14	H42	1.008858
N14	C26	1.377258
N14	C25	1.382286
N15	C26	1.321368
N15	C27	1.324356
N16	C26	1.321547
N16	C28	1.328780
C17	C18	1.382826
C18	C22	1.399890
C18	C20	1.456553
C19	C21	1.516695
C19	H32	1.092093
C19	C23	1.517087
C21	H33	1.090612
C21	H34	1.097378
C23	H35	1.090557
C23	H36	1.089615
C23	H37	1.089036
C24	H40	1.084492
C24	H39	1.084523
C24	H38	1.086655
C27	C29	1.389419
C28	C29	1.386161
C29	H43	1.078951
C30	H44	1.090409
C30	H46	1.090430
C30	H45	1.086663
C31	H47	1.086649
C31	H48	1.089081
C31	H49	1.090820

Total SCF energy

	Value	Units
Total Energy	-2350.77893265	Eh
Nuclear Repulsion	3833.84703166	Eh
Electronic Energy	-6184.62596431	Eh
One Electron Energy	-10854.99544674	Eh
Two Electron Energy	4670.36948243	Eh
Potential Energy	-4694.24633316	Eh
Kinetic Energy	2343.46740051	Eh
Virial Ratio	2.00311996
Dispersion correction	-0.030579094	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.56208	-19.13172	1.43037
y	7.34819	-5.96603	1.38216
z	0.83998	-0.48401	0.35596
μ [Debye]			5.13608

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2350.77893265	Eh
Final Single Point Energy	-2350.80951174
Nuclear Repulsion	3833.84703166	Eh
Dispersion correction	-0.030579094	Eh

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