nicosulfuron_CONF16_gas

Title:	nicosulfuron_CONF16_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428758
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_CONF16_gas
S	-0.012049	-3.015424	-0.142350
O	-0.727857	-3.406856	-1.349572
O	-1.255983	-2.315219	0.786419
O	-0.465314	1.340915	1.056358
O	2.221981	-1.583321	1.172858
O	-0.814699	1.198685	-3.558913
O	1.950398	4.481747	-1.775758
N	-2.533422	0.486094	0.719497
N	0.768499	-1.591380	-0.575727
N	-0.503091	-2.819315	2.882810
N	2.166617	0.224338	-0.184778
N	0.668690	0.684726	-1.903591
N	2.071976	2.345421	-0.993188
C	-0.910621	-1.904652	2.033821
C	-1.003696	-0.544351	2.328704
C	-1.316125	0.504006	1.303377
C	-0.614948	-0.152962	3.601501
C	-0.196781	-1.108427	4.511707
C	-0.153542	-2.430019	4.098515
C	-3.610812	-0.404927	1.076827
C	-2.840468	1.427703	-0.332012
C	1.741593	-1.032818	0.213287
C	1.597559	1.115053	-1.063581
C	0.131913	1.583483	-2.717390
C	1.527897	3.229837	-1.811322
C	0.521951	2.911551	-2.719190
C	-1.195158	-0.168978	-3.575228
C	2.950381	4.825793	-0.829705
H	-0.633552	0.895455	3.869074
H	0.375471	-1.013558	-1.329923
H	0.180168	-3.209834	4.772794
H	-4.529157	0.171772	1.204787
H	-3.784167	-1.157785	0.305835
H	-3.414287	-0.914293	2.015583
H	-3.162357	0.899035	-1.232288
H	-1.968913	2.028929	-0.568206
H	-3.650280	2.095091	-0.027725
H	2.833292	0.641060	0.447609
H	0.086093	3.643322	-3.381620
H	-1.615485	-0.492248	-2.620783
H	-0.360223	-0.823577	-3.828431
H	-1.958658	-0.252906	-4.343920
H	3.127389	5.889607	-0.964173
H	3.877150	4.277998	-1.002324
H	2.620848	4.636362	0.192129
H	0.106214	-0.835406	5.512334

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	1.703018
S1	N9	1.680765
S1	O2	1.457047
O3	C14	1.357885
O4	C16	1.218735
O5	C22	1.206069
O6	C27	1.419689
O6	C24	1.323746
O7	C28	1.418926
O7	C25	1.321760
N8	C21	1.444499
N8	C20	1.443043
N8	C16	1.350203
N9	C22	1.371658
N9	H30	1.028183
N10	C19	1.323508
N10	C14	1.312811
N11	C22	1.385475
N11	C23	1.374589
N11	H38	1.008973
N12	C24	1.325957
N12	C23	1.324234
N13	C25	1.321952
N13	C23	1.320542
C14	C15	1.395005
C15	C16	1.499320
C15	C17	1.387200
C17	C18	1.384288
C17	H29	1.082183
C18	C19	1.385353
C18	H46	1.080556
C19	H31	1.083571
C20	H32	1.091931
C20	H33	1.091456
C20	H34	1.085974
C21	H37	1.092608
C21	H35	1.092520
C21	H36	1.084836
C24	C26	1.384159
C25	C26	1.391926
C26	H39	1.079016
C27	H40	1.091853
C27	H41	1.090747
C27	H42	1.086675
C28	H44	1.090311
C28	H45	1.090239
C28	H43	1.086791

Total SCF energy

	Value	Units
Total Energy	-1760.65262779	Eh
Nuclear Repulsion	3123.33689191	Eh
Electronic Energy	-4883.98951969	Eh
One Electron Energy	-8624.15772410	Eh
Two Electron Energy	3740.16820440	Eh
Potential Energy	-3515.16378933	Eh
Kinetic Energy	1754.51116154	Eh
Virial Ratio	2.00350039
Dispersion correction	-0.030340058	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.05301	10.28332	-0.76970
y	15.52741	-13.78759	1.73982
z	-1.32016	1.68252	0.36236
μ [Debye]			4.92264

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.65262779	Eh
Final Single Point Energy	-1760.68296785
Nuclear Repulsion	3123.33689191	Eh
Dispersion correction	-0.030340058	Eh

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