nicosulfuron_CONF129_gas

Title:	nicosulfuron_CONF129_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428766
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_CONF129_gas
S	0.021565	-2.751612	-0.079103
O	-0.560532	-3.310598	-1.288595
O	-1.290306	-1.790257	0.466161
O	-3.424111	1.133449	0.552982
O	2.787328	-2.122503	0.660985
O	-0.380665	2.187685	-2.686379
O	3.797015	4.057808	-1.925886
N	-4.238328	-0.960014	0.850095
N	0.974514	-1.444739	-0.537355
N	-0.064811	-1.290472	2.328449
N	2.855305	-0.092915	-0.321519
N	1.198633	1.024055	-1.515252
N	3.322007	1.978320	-1.119431
C	-1.156113	-1.116182	1.622169
C	-2.196555	-0.255722	1.982764
C	-3.344614	0.030627	1.061111
C	-2.027634	0.462735	3.152042
C	-0.889127	0.269840	3.924915
C	0.064456	-0.618285	3.465887
C	-4.193156	-2.257600	1.478488
C	-5.283940	-0.788882	-0.131343
C	2.228862	-1.292126	-0.008579
C	2.425259	1.011817	-1.018147
C	0.832293	2.118226	-2.176845
C	2.944600	3.057122	-1.788099
C	1.684324	3.196573	-2.355926
C	-1.303315	1.137883	-2.424308
C	5.085437	3.932570	-1.346596
H	-2.786584	1.171585	3.457020
H	0.589568	-0.677026	-1.099959
H	0.977077	-0.797856	4.021117
H	-5.193497	-2.529379	1.820698
H	-3.848548	-3.028674	0.786260
H	-3.542723	-2.256595	2.348789
H	-5.227189	0.202159	-0.568869
H	-6.266059	-0.911650	0.330173
H	-5.185266	-1.532949	-0.925220
H	3.796100	-0.022653	0.035456
H	1.385853	4.083969	-2.892198
H	-0.958808	0.184402	-2.828577
H	-2.221970	1.424567	-2.927953
H	-1.506547	1.035418	-1.358372
H	5.033125	3.817483	-0.263523
H	5.606147	4.855441	-1.587953
H	5.635198	3.086302	-1.759345
H	-0.741873	0.807610	4.850203

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	1.715378
S1	N9	1.681078
S1	O2	1.454020
O3	C14	1.344894
O4	C16	1.216853
O5	C22	1.204046
O6	C27	1.421988
O6	C24	1.317466
O7	C28	1.418201
O7	C25	1.321730
N8	C21	1.444234
N8	C20	1.442445
N8	C16	1.350786
N9	C22	1.369775
N9	H30	1.026689
N10	C19	1.327520
N10	C14	1.311544
N11	C22	1.388693
N11	C23	1.375014
N11	H38	1.008694
N12	C24	1.330083
N12	C23	1.323584
N13	C25	1.324148
N13	C23	1.322325
C14	C15	1.397476
C15	C16	1.499826
C15	C17	1.382724
C17	C18	1.389510
C17	H29	1.082352
C18	C19	1.381591
C18	H46	1.080295
C19	H31	1.083237
C20	H33	1.092012
C20	H32	1.091629
C20	H34	1.086503
C21	H37	1.092526
C21	H36	1.092075
C21	H35	1.084810
C24	C26	1.385951
C25	C26	1.389305
C26	H39	1.078955
C27	H40	1.091441
C27	H42	1.089964
C27	H41	1.086174
C28	H43	1.090426
C28	H45	1.090307
C28	H44	1.086776

Total SCF energy

	Value	Units
Total Energy	-1760.65511714	Eh
Nuclear Repulsion	2986.88160046	Eh
Electronic Energy	-4747.53671759	Eh
One Electron Energy	-8350.87044253	Eh
Two Electron Energy	3603.33372494	Eh
Potential Energy	-3515.17167962	Eh
Kinetic Energy	1754.51656248	Eh
Virial Ratio	2.00349872
Dispersion correction	-0.025109101	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.36395	12.94523	-0.41872
y	7.65226	-6.59275	1.05951
z	1.60625	-0.77006	0.83620
μ [Debye]			3.59205

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.65511714	Eh
Final Single Point Energy	-1760.68022624
Nuclear Repulsion	2986.88160046	Eh
Dispersion correction	-0.025109101	Eh

Report data

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