nicosulfuron_CONF80_gas

Title:	nicosulfuron_CONF80_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428749
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H18N6O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
nicosulfuron_CONF80_gas
S	-2.050265	-1.354249	-1.965814
O	-2.714772	-0.292489	-2.707327
O	-2.369478	-1.180425	-0.292935
O	0.749351	-1.925107	1.943616
O	0.343431	-2.842396	-1.139166
O	0.460883	3.401550	-1.616163
O	3.920659	2.310426	1.286992
N	-1.335604	-2.787683	2.020010
N	-0.435950	-0.871333	-1.950165
N	-2.199510	1.073680	0.057231
N	1.613289	-0.992504	-0.834271
N	1.030228	1.218382	-1.268761
N	2.777634	0.659072	0.211311
C	-1.853233	-0.145215	0.412847
C	-0.976140	-0.423628	1.469084
C	-0.456574	-1.784624	1.830895
C	-0.429472	0.668111	2.131837
C	-0.799361	1.952331	1.773656
C	-1.694843	2.098002	0.727933
C	-2.748529	-2.621749	2.259249
C	-0.834015	-4.135657	2.163591
C	0.490261	-1.656694	-1.300408
C	1.802101	0.355493	-0.625704
C	1.223251	2.506840	-1.014014
C	2.966106	1.946833	0.448077
C	2.200746	2.949942	-0.138139
C	-0.483525	2.963348	-2.586626
C	4.700080	1.293586	1.899299
H	0.289777	0.499129	2.922245
H	-0.241032	0.137091	-2.002421
H	-2.014400	3.082956	0.407188
H	-3.347328	-3.065252	1.462815
H	-3.015757	-3.108896	3.200218
H	-3.019569	-1.573992	2.351603
H	0.129847	-4.233720	1.674381
H	-1.533352	-4.825627	1.690524
H	-0.726708	-4.419172	3.214155
H	2.195285	-1.575957	-0.248227
H	2.365797	3.997082	0.063455
H	0.001628	2.436311	-3.409544
H	-0.947601	3.868358	-2.969505
H	-1.255094	2.321861	-2.157901
H	4.085525	0.609134	2.484507
H	5.395349	1.812729	2.553546
H	5.257192	0.713361	1.163287
H	-0.395078	2.817302	2.279244

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	O3	1.711910
S1	N9	1.685071
S1	O2	1.455591
O3	C14	1.355100
O4	C16	1.219302
O5	C22	1.205590
O6	C27	1.423280
O6	C24	1.320717
O7	C28	1.419993
O7	C25	1.321798
N8	C21	1.445421
N8	C20	1.442611
N8	C16	1.347066
N9	C22	1.377259
N9	H30	1.028418
N10	C19	1.324298
N10	C14	1.316083
N11	C22	1.385505
N11	C23	1.377043
N11	H38	1.011229
N12	C24	1.327508
N12	C23	1.324344
N13	C25	1.322841
N13	C23	1.320765
C14	C15	1.400872
C15	C16	1.501055
C15	C17	1.389238
C17	C18	1.383594
C17	H29	1.081951
C18	C19	1.384429
C18	H46	1.080388
C19	H31	1.084033
C20	H33	1.092770
C20	H32	1.090671
C20	H34	1.086180
C21	H37	1.093426
C21	H36	1.090378
C21	H35	1.085345
C24	C26	1.385277
C25	C26	1.391277
C26	H39	1.079066
C27	H42	1.091160
C27	H40	1.091025
C27	H41	1.086741
C28	H45	1.090297
C28	H43	1.090239
C28	H44	1.086714

Total SCF energy

	Value	Units
Total Energy	-1760.64924000	Eh
Nuclear Repulsion	3201.04852195	Eh
Electronic Energy	-4961.69776195	Eh
One Electron Energy	-8779.39402502	Eh
Two Electron Energy	3817.69626307	Eh
Potential Energy	-3515.13491455	Eh
Kinetic Energy	1754.48567455	Eh
Virial Ratio	2.00351303
Dispersion correction	-0.033798157	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.04084	-2.54006	0.50078
y	-0.26642	1.12383	0.85741
z	13.77437	-12.44178	1.33259
μ [Debye]			4.22407

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.64924	Eh
Final Single Point Energy	-1760.68303815
Nuclear Repulsion	3201.04852195	Eh
Dispersion correction	-0.033798157	Eh

Report data

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