nicosulfuron_CONF19_gas

Title:	nicosulfuron_CONF19_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428752
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_CONF19_gas
S	-0.002020	-3.023603	-0.154139
O	-0.734372	-3.406465	-1.353886
O	-1.238203	-2.347915	0.804310
O	-0.537282	1.339817	1.000441
O	2.252816	-1.599065	1.134964
O	-0.858710	1.222844	-3.528172
O	1.907963	4.499906	-1.738567
N	-2.586081	0.414958	0.739086
N	0.758934	-1.587157	-0.579602
N	-0.408172	-2.801462	2.882635
N	2.160993	0.226910	-0.194997
N	0.646535	0.696821	-1.896322
N	2.048317	2.355836	-0.979436
C	-0.863549	-1.909667	2.033346
C	-0.974557	-0.546737	2.309913
C	-1.352185	0.478818	1.283893
C	-0.546521	-0.125974	3.560781
C	-0.075446	-1.056990	4.470133
C	-0.022554	-2.384769	4.077917
C	-3.626186	-0.498516	1.147411
C	-2.956459	1.333774	-0.311929
C	1.749369	-1.036957	0.193927
C	1.579519	1.123962	-1.059670
C	0.095476	1.602340	-2.692851
C	1.491716	3.246145	-1.782768
C	0.478663	2.932234	-2.683814
C	-1.230173	-0.146642	-3.559401
C	2.914117	4.840990	-0.798466
H	-0.577172	0.926393	3.811192
H	0.354751	-1.004572	-1.324211
H	0.350573	-3.146437	4.752264
H	-3.387002	-0.981981	2.089943
H	-4.556193	0.055079	1.292195
H	-3.801172	-1.271749	0.397372
H	-3.317592	0.784003	-1.184075
H	-2.105019	1.939383	-0.603634
H	-3.757166	1.999285	0.019949
H	2.841006	0.636973	0.427275
H	0.031456	3.669388	-3.332488
H	-0.394478	-0.791524	-3.834100
H	-2.003812	-0.224697	-4.318446
H	-1.634685	-0.487163	-2.604253
H	2.595798	4.638392	0.224374
H	3.082197	5.907478	-0.923098
H	3.843270	4.302117	-0.985686
H	0.259767	-0.760661	5.453724

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	1.703915
S1	N9	1.680312
S1	O2	1.456817
O3	C14	1.357555
O4	C16	1.218906
O5	C22	1.206223
O6	C27	1.419314
O6	C24	1.323726
O7	C28	1.418617
O7	C25	1.321791
N8	C21	1.444311
N8	C20	1.443254
N8	C16	1.350330
N9	C22	1.371870
N9	H30	1.028208
N10	C19	1.323266
N10	C14	1.312996
N11	C22	1.384939
N11	C23	1.374945
N11	H38	1.008857
N12	C24	1.325930
N12	C23	1.323969
N13	C25	1.322043
N13	C23	1.320501
C14	C15	1.395131
C15	C16	1.499027
C15	C17	1.387417
C17	C18	1.384061
C17	H29	1.082184
C18	C19	1.385506
C18	H46	1.080569
C19	H31	1.083562
C20	H33	1.091945
C20	H34	1.091361
C20	H32	1.085962
C21	H37	1.092785
C21	H35	1.092384
C21	H36	1.084806
C24	C26	1.384027
C25	C26	1.391654
C26	H39	1.078966
C27	H42	1.091738
C27	H40	1.090742
C27	H41	1.086627
C28	H45	1.090303
C28	H43	1.090218
C28	H44	1.086821

Total SCF energy

	Value	Units
Total Energy	-1760.65256821	Eh
Nuclear Repulsion	3124.24824301	Eh
Electronic Energy	-4884.90081122	Eh
One Electron Energy	-8626.00664462	Eh
Two Electron Energy	3741.10583340	Eh
Potential Energy	-3515.16561469	Eh
Kinetic Energy	1754.51304649	Eh
Virial Ratio	2.00349927
Dispersion correction	-0.030305199	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.26996	10.51002	-0.75994
y	15.29646	-13.57250	1.72396
z	-1.04309	1.44092	0.39783
μ [Debye]			4.89441

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.65256821	Eh
Final Single Point Energy	-1760.6828734
Nuclear Repulsion	3124.24824301	Eh
Dispersion correction	-0.030305199	Eh

Report data

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