mesosulfuron_CONF288_gas

Title:	mesosulfuron_CONF288_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428920
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_CONF288_gas
S	-0.276007	1.507656	1.167772
S	5.717837	0.464879	0.538251
O	-1.456056	2.345059	1.171721
O	0.667020	1.546097	2.256530
O	-1.933347	3.323074	-2.166609
O	6.735746	1.035272	1.394755
O	6.051755	-0.404271	-0.573212
O	-2.204811	1.222476	-1.450275
O	1.132674	-1.119890	0.881531
O	-3.985329	-5.476332	0.064283
O	-5.172522	-1.039595	0.737637
N	4.836703	1.749126	-0.047923
N	-0.872239	-0.042079	1.005624
N	-0.750256	-2.338145	0.679813
N	-2.364403	-3.902580	0.375282
N	-2.970632	-1.645874	0.711476
C	0.623990	1.787762	-0.344565
C	2.778401	1.956175	-1.399110
C	4.277347	1.776384	-1.375881
C	2.003384	1.700398	-0.278470
C	-0.020623	2.166607	-1.519626
C	2.143265	2.354341	-2.567550
C	0.764846	2.470208	-2.624728
C	-1.505157	2.171198	-1.675565
C	4.553704	-0.404361	1.567805
C	-0.073969	-1.143204	0.864132
C	-2.092791	-2.626465	0.586986
C	-3.334766	3.444798	-2.383574
C	-3.647286	-4.217163	0.279426
C	-4.254300	-1.977534	0.615022
C	-4.668538	-3.281611	0.393977
C	-2.953231	-6.441008	-0.064741
C	-4.758767	0.305041	0.947674
H	4.752000	2.562970	-1.969301
H	4.528786	0.839849	-1.878259
H	2.478779	1.437664	0.654220
H	2.729110	2.581319	-3.450543
H	0.295399	2.787970	-3.545812
H	5.115625	2.629919	0.357877
H	-1.881017	-0.156764	0.861190
H	3.708477	-0.751702	0.978771
H	4.206604	0.253845	2.360717
H	5.073527	-1.257458	2.001177
H	-3.700714	2.697017	-3.087146
H	-3.486969	4.438563	-2.794379
H	-3.885559	3.350320	-1.447757
H	-5.710627	-3.550217	0.315573
H	-2.347308	-6.509871	0.839134
H	-2.296790	-6.221318	-0.907265
H	-3.457527	-7.388330	-0.235966
H	-4.172761	0.682830	0.110073
H	-5.676359	0.880203	1.037199
H	-4.180265	0.414083	1.866055
H	-0.143155	-3.136286	0.569705

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	1.782026
S1	N13	1.668371
S1	O3	1.446988
S1	O4	1.440893
S2	C25	1.780664
S2	N12	1.664118
S2	O7	1.449922
S2	O6	1.447441
O5	C28	1.423329
O5	C24	1.323363
O8	C24	1.200144
O9	C26	1.206994
O10	C32	1.418617
O10	C29	1.321388
O11	C33	1.422447
O11	C30	1.318293
N12	C19	1.441213
N12	H39	1.009092
N13	C26	1.367381
N13	H40	1.025498
N14	C26	1.385360
N14	C27	1.376280
N14	H54	1.008823
N15	C29	1.324364
N15	C27	1.321764
N16	C30	1.329325
N16	C27	1.321991
C17	C21	1.392773
C17	C20	1.383737
C18	C19	1.509869
C18	C22	1.388231
C18	C20	1.386329
C19	H34	1.093691
C19	H35	1.092109
C20	H36	1.079324
C21	C24	1.492709
C21	C23	1.389383
C22	C23	1.384461
C22	H37	1.083702
C23	H38	1.081549
C25	H43	1.088945
C25	H42	1.087393
C25	H41	1.087205
C28	H44	1.090004
C28	H46	1.089978
C28	H45	1.086046
C29	C31	1.389725
C30	C31	1.386027
C31	H47	1.079002
C32	H49	1.090424
C32	H48	1.090355
C32	H50	1.086762
C33	H53	1.090861
C33	H51	1.089818
C33	H52	1.086647

Total SCF energy

	Value	Units
Total Energy	-2407.83934713	Eh
Nuclear Repulsion	4073.14955092	Eh
Electronic Energy	-6480.98889805	Eh
One Electron Energy	-11408.93562740	Eh
Two Electron Energy	4927.94672936	Eh
Potential Energy	-4807.51372367	Eh
Kinetic Energy	2399.67437654	Eh
Virial Ratio	2.00340253
Dispersion correction	-0.032187048	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.19353	5.85755	-2.33598
y	-3.14235	2.98808	-0.15427
z	-7.48561	5.74729	-1.73832
μ [Debye]			7.41157

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2407.83934713	Eh
Final Single Point Energy	-2407.87153417
Nuclear Repulsion	4073.14955092	Eh
Dispersion correction	-0.032187048	Eh

Report data

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