chlorimuron_methyl_CONF72_gas

Title:	chlorimuron_methyl_CONF72_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427583
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H15ClN4O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
chlorimuron_methyl_CONF72_gas
Cl	-2.281116	2.973125	-1.424527
S	1.905818	-0.892138	-1.376756
O	1.545346	1.330872	0.773736
O	2.188332	0.451903	-1.826561
O	2.050648	-2.019168	-2.262000
O	3.635376	2.109261	1.044388
O	0.181523	-2.946432	-0.051664
O	-5.803660	0.109676	0.664036
N	0.309216	-0.820854	-0.854605
N	-1.659407	-1.662003	0.077207
N	-3.726263	-0.775630	0.370412
N	-2.014780	0.533148	-0.601537
C	2.852380	-1.235391	0.094921
C	3.268768	-0.227974	0.967699
C	3.285125	-2.542944	0.259855
C	4.144081	-0.562431	1.993605
C	4.127259	-2.862183	1.312345
C	4.561490	-1.870725	2.174976
C	2.857731	1.209005	0.902991
C	-0.326719	-1.878884	-0.277615
C	0.972690	2.630559	0.585531
C	-2.484607	-0.582867	-0.065340
C	-0.087001	2.868027	1.635976
C	-4.561405	0.232770	0.248515
C	-4.186843	1.462085	-0.314674
C	-2.879292	1.527490	-0.718947
C	-6.206601	-1.125670	1.241365
H	2.970439	-3.307231	-0.434637
H	4.495767	0.215556	2.657341
H	-0.181795	0.067994	-0.953824
H	4.453222	-3.884823	1.443601
H	5.234115	-2.110912	2.987309
H	-2.092380	-2.470090	0.499133
H	0.542012	2.637471	-0.416839
H	1.745688	3.396630	0.625260
H	-0.586808	3.817081	1.442638
H	-0.843747	2.084106	1.623782
H	0.345140	2.913886	2.635289
H	-4.878862	2.282868	-0.416739
H	-5.631898	-1.354815	2.138734
H	-6.100618	-1.950837	0.537359
H	-7.253623	-0.998844	1.501065

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C26	1.716251
S2	C13	1.783153
S2	N9	1.681327
S2	O4	1.445194
S2	O5	1.440427
O3	C21	1.432670
O3	C19	1.324354
O6	C19	1.197992
O7	C20	1.203754
O8	C27	1.421883
O8	C24	1.315678
N9	C20	1.362629
N9	H30	1.020288
N10	C20	1.396064
N10	C22	1.365946
N10	H33	1.009204
N11	C22	1.329942
N11	C24	1.314987
N12	C22	1.324286
N12	C26	1.322831
C13	C14	1.396427
C13	C15	1.387143
C14	C19	1.496010
C14	C16	1.389431
C15	C17	1.385221
C15	H28	1.079574
C16	C18	1.385193
C16	H29	1.081431
C17	C18	1.384080
C17	H31	1.081329
C18	H32	1.081665
C21	C23	1.510884
C21	H34	1.090998
C21	H35	1.089022
C23	H36	1.089904
C23	H38	1.089713
C23	H37	1.089654
C24	C25	1.403102
C25	C26	1.370184
C25	H39	1.078421
C27	H40	1.089983
C27	H41	1.089843
C27	H42	1.086179

Total SCF energy

	Value	Units
Total Energy	-2109.55703072	Eh
Nuclear Repulsion	3000.08466532	Eh
Electronic Energy	-5109.64169604	Eh
One Electron Energy	-8861.85776188	Eh
Two Electron Energy	3752.21606584	Eh
Potential Energy	-4212.63772224	Eh
Kinetic Energy	2103.08069152	Eh
Virial Ratio	2.00307945
Dispersion correction	-0.025164998	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.21412	1.54242	-2.67170
y	-2.39941	2.24164	-0.15776
z	16.76985	-14.87262	1.89723
μ [Debye]			8.33862

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2109.55703072	Eh
Final Single Point Energy	-2109.58219572
Nuclear Repulsion	3000.08466532	Eh
Dispersion correction	-0.025164998	Eh

Report data

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