chlorimuron_methyl_CONF44_gas

Title:	chlorimuron_methyl_CONF44_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427599
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_CONF44_gas
Cl	-2.404562	2.565031	-1.585583
S	1.670522	-1.253217	-1.462969
O	2.755010	2.251440	0.243526
O	1.850361	0.021330	-2.122888
O	1.970111	-2.494372	-2.128243
O	0.761705	1.255015	0.474091
O	0.103133	-3.187383	0.184999
O	-5.538947	0.268204	1.563667
N	0.063402	-1.242006	-1.000043
N	-1.752661	-1.916183	0.296183
N	-3.649218	-0.831085	0.922569
N	-2.146210	0.197352	-0.580190
C	2.579999	-1.213893	0.067417
C	2.743000	-0.019712	0.768575
C	3.225230	-2.372212	0.466739
C	3.586919	-0.006202	1.870255
C	4.042700	-2.347860	1.586169
C	4.228102	-1.165345	2.281288
C	1.961520	1.217172	0.456038
C	-0.464424	-2.184602	-0.164362
C	2.137001	3.510216	-0.055189
C	-2.535652	-0.797720	0.197505
C	1.698202	4.243573	1.193892
C	-4.418878	0.234866	0.869954
C	-4.099566	1.363779	0.102713
C	-2.926275	1.262114	-0.601073
C	-5.874232	-0.860175	2.359475
H	3.092821	-3.283958	-0.097058
H	3.737184	0.914311	2.418323
H	-0.448410	-0.363990	-1.131392
H	4.540299	-3.253348	1.905053
H	4.876534	-1.139430	3.146733
H	-2.113115	-2.630569	0.910600
H	1.298703	3.359363	-0.736828
H	2.907234	4.070767	-0.582648
H	1.330190	5.233113	0.920823
H	0.892955	3.721377	1.707503
H	2.528129	4.379885	1.887280
H	-4.731128	2.237379	0.074755
H	-5.120007	-1.051100	3.122997
H	-5.993062	-1.758461	1.753683
H	-6.819493	-0.612650	2.834305

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	1.714362
S2	C13	1.780667
S2	N9	1.672501
S2	O4	1.446480
S2	O5	1.439725
O3	C21	1.433765
O3	C19	1.320794
O6	C19	1.200547
O7	C20	1.204053
O8	C27	1.420903
O8	C24	1.317916
N9	C20	1.365815
N9	H30	1.024752
N10	C20	1.394168
N10	C22	1.368858
N10	H33	1.008852
N11	C22	1.329233
N11	C24	1.315825
N12	C22	1.321606
N12	C26	1.320097
C13	C14	1.394367
C13	C15	1.384732
C14	C19	1.496086
C14	C16	1.387833
C15	C17	1.386353
C15	H28	1.080130
C16	C18	1.386967
C16	H29	1.081805
C17	C18	1.384163
C17	H31	1.081296
C18	H32	1.081726
C21	C23	1.513460
C21	H34	1.090932
C21	H35	1.088894
C23	H36	1.090499
C23	H38	1.090021
C23	H37	1.088535
C24	C25	1.401807
C25	C26	1.371956
C25	H39	1.078346
C27	H40	1.090080
C27	H41	1.089964
C27	H42	1.086393

Total SCF energy

	Value	Units
Total Energy	-2109.55871307	Eh
Nuclear Repulsion	2989.83087030	Eh
Electronic Energy	-5099.38958336	Eh
One Electron Energy	-8842.30377466	Eh
Two Electron Energy	3742.91419130	Eh
Potential Energy	-4212.64447911	Eh
Kinetic Energy	2103.08576604	Eh
Virial Ratio	2.00307783
Dispersion correction	-0.023462095	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.24142	-5.38053	-1.13911
y	6.13833	-5.04117	1.09716
z	18.58494	-16.27240	2.31254
μ [Debye]			7.12120

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2109.55871307	Eh
Final Single Point Energy	-2109.58217516
Nuclear Repulsion	2989.8308703	Eh
Dispersion correction	-0.023462095	Eh

Report data

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