metazosulfuron_CONF49_gas

Title:	metazosulfuron_CONF49_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429984
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_CONF49_gas
Cl	-4.066057	2.080901	1.068157
S	-1.108641	-1.774778	-1.567747
O	-1.646946	2.566085	-1.034055
O	0.962056	2.049615	-0.390283
O	-0.702980	-0.891888	-2.636406
O	-1.644018	-3.083787	-1.837885
O	-0.796983	-2.804581	1.203610
O	5.067936	0.100607	2.915545
O	3.869183	0.363304	-1.564679
N	-3.439695	-1.409030	-0.110029
N	-4.171591	-0.482036	0.483404
N	0.236357	-1.889056	-0.607560
N	-0.021313	1.113471	-0.170113
N	1.285354	-1.967766	1.457173
N	3.175631	-0.938837	2.183989
N	2.580627	-0.815053	-0.094237
C	-2.283138	-0.901795	-0.579668
C	-2.264212	0.443661	-0.265788
C	-0.652633	3.537318	-1.360000
C	-1.209738	1.424624	-0.502993
C	0.497090	3.379212	-0.387895
C	-3.481889	0.630845	0.396293
C	-1.296014	4.902483	-1.300296
C	-3.946062	-2.768880	-0.147857
C	0.161521	-2.263880	0.708683
C	2.391599	-1.202696	1.154748
C	4.243179	-0.198127	1.926365
C	3.644587	-0.058281	-0.335525
C	4.543023	0.290258	0.660632
C	4.763563	-0.382113	4.214154
C	2.943157	0.020342	-2.587226
H	-0.297318	3.329480	-2.375504
H	0.180206	3.675185	0.621329
H	1.342754	4.003105	-0.678429
H	-1.647797	5.129998	-0.293663
H	-2.145471	4.963694	-1.979015
H	-0.578670	5.668835	-1.594486
H	-3.215740	-3.452496	0.272590
H	-4.180891	-3.068020	-1.165493
H	-4.849231	-2.773803	0.452440
H	1.036348	-1.293836	-0.865824
H	1.209835	-2.227111	2.429140
H	5.412734	0.898652	0.466821
H	4.743550	-1.471785	4.247358
H	3.804045	-0.007115	4.571331
H	5.558742	-0.014769	4.857362
H	3.335152	0.466993	-3.497004
H	1.950206	0.422622	-2.388896
H	2.871505	-1.059536	-2.723762

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	1.701563
S2	O6	1.439829
S2	O5	1.444329
S2	C17	1.765741
S2	N12	1.656514
O3	C20	1.332708
O3	C19	1.427653
O4	C21	1.408555
O4	N13	1.375447
O7	C25	1.206665
O8	C27	1.322098
O8	C30	1.418466
O9	C31	1.421531
O9	C28	1.318710
N10	N11	1.321799
N10	C24	1.451561
N10	C17	1.347395
N11	C22	1.312167
N12	H41	1.030035
N12	C25	1.370616
N13	C20	1.272784
N14	H42	1.008803
N14	C26	1.378612
N14	C25	1.382361
N15	C27	1.324643
N15	C26	1.320479
N16	C28	1.327755
N16	C26	1.321349
C17	C18	1.381713
C18	C22	1.398616
C18	C20	1.459613
C19	H32	1.095762
C19	C23	1.510357
C19	C21	1.513885
C21	H33	1.098430
C21	H34	1.090321
C23	H36	1.089029
C23	H37	1.090149
C23	H35	1.090332
C24	H39	1.086376
C24	H38	1.085116
C24	H40	1.084479
C27	C29	1.389427
C28	C29	1.386000
C29	H43	1.078936
C30	H46	1.086723
C30	H44	1.090361
C30	H45	1.090355
C31	H47	1.086671
C31	H48	1.089548
C31	H49	1.090831

Total SCF energy

	Value	Units
Total Energy	-2350.77902809	Eh
Nuclear Repulsion	3875.52624813	Eh
Electronic Energy	-6226.30527622	Eh
One Electron Energy	-10938.37222690	Eh
Two Electron Energy	4712.06695068	Eh
Potential Energy	-4694.25808108	Eh
Kinetic Energy	2343.47905298	Eh
Virial Ratio	2.00311502
Dispersion correction	-0.031299475	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.91694	-17.50489	1.41205
y	9.71115	-8.06751	1.64364
z	-1.00798	1.48174	0.47376
μ [Debye]			5.63791

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2350.77902809	Eh
Final Single Point Energy	-2350.81032757
Nuclear Repulsion	3875.52624813	Eh
Dispersion correction	-0.031299475	Eh

Report data

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