mesosulfuron_CONF314_gas

Title:	mesosulfuron_CONF314_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428905
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H21N5O9S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
mesosulfuron_CONF314_gas
S	0.036581	0.561735	1.303776
S	5.566610	2.731625	0.238366
O	-0.984320	1.582583	1.410916
O	0.946059	0.309052	2.392807
O	-1.218624	3.078832	-1.745547
O	5.394543	3.317383	-1.078052
O	6.798160	2.893178	0.983544
O	-1.810546	0.960072	-1.345278
O	0.991387	-2.207089	0.698289
O	-4.809929	-5.627769	-0.051596
O	-5.206001	-1.065988	0.714057
N	5.293841	1.083183	0.139498
N	-0.805757	-0.828128	0.946796
N	-1.072206	-3.086568	0.473302
N	-2.936393	-4.354516	0.211661
N	-3.142090	-2.035016	0.598180
C	1.016083	0.892167	-0.146948
C	3.210187	0.921126	-1.130566
C	4.666462	0.550957	-1.059555
C	2.358916	0.571156	-0.087978
C	0.486218	1.574352	-1.243890
C	2.699051	1.633631	-2.202129
C	1.350591	1.955074	-2.259570
C	-0.976222	1.819386	-1.419531
C	4.222352	3.291314	1.262540
C	-0.201188	-2.033591	0.712416
C	-2.445483	-3.146312	0.429707
C	-2.577569	3.429365	-1.980615
C	-4.256447	-4.446850	0.162139
C	-4.465516	-2.144101	0.546859
C	-5.101396	-3.355554	0.326430
C	-3.961339	-6.752445	-0.215634
C	-4.561359	0.184459	0.923868
H	5.176499	0.858868	-1.976035
H	4.753821	-0.535101	-0.992063
H	2.752512	0.059944	0.779897
H	3.358874	1.955164	-2.997348
H	0.972109	2.508692	-3.107862
H	6.106743	0.574686	0.460919
H	-1.820415	-0.759403	0.817543
H	4.256287	2.772001	2.216518
H	3.273853	3.103586	0.766021
H	4.353571	4.361348	1.414860
H	-3.007785	2.849498	-2.797252
H	-2.571780	4.482882	-2.244399
H	-3.181245	3.282107	-1.085217
H	-6.175906	-3.444612	0.285517
H	-3.348827	-6.930338	0.668698
H	-3.302694	-6.640744	-1.077353
H	-4.624254	-7.598975	-0.373511
H	-3.937539	0.467167	0.075950
H	-5.363608	0.908107	1.040671
H	-3.951604	0.182432	1.828523
H	-0.608823	-3.968627	0.315807

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C17	1.781350
S1	N13	1.663937
S1	O3	1.447705
S1	O4	1.441176
S2	C25	1.780229
S2	N12	1.673780
S2	O6	1.451095
S2	O7	1.448484
O5	C28	1.422976
O5	C24	1.323348
O8	C24	1.200013
O9	C26	1.205212
O10	C32	1.418418
O10	C29	1.321588
O11	C33	1.422393
O11	C30	1.318560
N12	C19	1.454165
N12	H39	1.011282
N13	C26	1.368787
N13	H40	1.025164
N14	C26	1.387303
N14	C27	1.375267
N14	H54	1.008740
N15	C29	1.324206
N15	C27	1.322231
N16	C30	1.328905
N16	C27	1.322355
C17	C21	1.396215
C17	C20	1.381928
C18	C19	1.504262
C18	C20	1.390730
C18	C22	1.384619
C19	H34	1.093107
C19	H35	1.091654
C20	H36	1.081417
C21	C24	1.493192
C21	C23	1.386974
C22	C23	1.387433
C22	H37	1.082184
C23	H38	1.081361
C25	H43	1.088757
C25	H42	1.086933
C25	H41	1.086698
C28	H44	1.090059
C28	H46	1.089884
C28	H45	1.086054
C29	C31	1.389913
C30	C31	1.385839
C31	H47	1.078970
C32	H48	1.090349
C32	H49	1.090344
C32	H50	1.086736
C33	H53	1.090966
C33	H51	1.089973
C33	H52	1.086698

Total SCF energy

	Value	Units
Total Energy	-2407.83790569	Eh
Nuclear Repulsion	4058.65119538	Eh
Electronic Energy	-6466.48910107	Eh
One Electron Energy	-11380.02688078	Eh
Two Electron Energy	4913.53777971	Eh
Potential Energy	-4807.52814018	Eh
Kinetic Energy	2399.69023450	Eh
Virial Ratio	2.00339530
Dispersion correction	-0.032605976	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.99566	6.12109	-1.87457
y	-0.17942	-0.91002	-1.08945
z	-6.38348	4.98448	-1.39900
μ [Debye]			6.55869

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2407.83790569	Eh
Final Single Point Energy	-2407.87051166
Nuclear Repulsion	4058.65119538	Eh
Dispersion correction	-0.032605976	Eh

Report data

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