chlorimuron_methyl_CONF34_gas

Title:	chlorimuron_methyl_CONF34_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427607
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_CONF34_gas
Cl	-3.053288	1.444413	1.876665
S	1.283367	-1.951726	0.925272
O	2.511345	1.739611	1.970044
O	1.448840	-3.378821	0.829494
O	1.095279	-1.297104	2.202537
O	0.866021	1.315463	0.508871
O	0.617872	-2.350795	-1.955743
O	-4.551290	1.909780	-2.872697
N	-0.053848	-1.481664	0.038783
N	-1.209416	-1.033233	-1.934411
N	-2.883984	0.430049	-2.403653
N	-2.147633	0.159312	-0.176484
C	2.664107	-1.179864	0.108272
C	2.935929	0.174602	0.295289
C	3.526931	-1.991242	-0.608826
C	4.106675	0.696327	-0.237134
C	4.678688	-1.448273	-1.156525
C	4.970327	-0.108877	-0.964664
C	1.967706	1.114578	0.942351
C	-0.144997	-1.680078	-1.309333
C	1.696623	2.679311	2.685941
C	-2.109489	-0.112751	-1.469699
C	0.740023	1.997455	3.639649
C	-3.753794	1.330299	-1.998347
C	-3.875020	1.717928	-0.656490
C	-3.019354	1.075499	0.201767
C	-4.433405	1.544019	-4.240606
H	3.301118	-3.039954	-0.734044
H	4.341885	1.742143	-0.091629
H	-0.680155	-0.799495	0.476748
H	5.349633	-2.078012	-1.724263
H	5.874548	0.315633	-1.379851
H	-1.242974	-1.190983	-2.930445
H	1.160646	3.321131	1.984570
H	2.412536	3.293801	3.229740
H	-0.018777	1.421633	3.114456
H	1.267999	1.331098	4.319980
H	0.232276	2.756639	4.236272
H	-4.585387	2.462775	-0.334961
H	-4.642115	0.485115	-4.393238
H	-3.439431	1.763788	-4.630568
H	-5.172277	2.141117	-4.767560

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	1.715381
S2	C13	1.780366
S2	N9	1.671815
S2	O5	1.447520
S2	O4	1.439845
O3	C21	1.435032
O3	C19	1.319986
O6	C19	1.200820
O7	C20	1.204025
O8	C27	1.420863
O8	C24	1.317682
N9	C20	1.365684
N9	H30	1.024416
N10	C20	1.393599
N10	C22	1.368713
N10	H33	1.009007
N11	C22	1.329189
N11	C24	1.315786
N12	C22	1.322073
N12	C26	1.319989
C13	C14	1.394073
C13	C15	1.384568
C14	C19	1.496563
C14	C16	1.387918
C15	C17	1.386122
C15	H28	1.080031
C16	C18	1.386920
C16	H29	1.081770
C17	C18	1.384141
C17	H31	1.081233
C18	H32	1.081760
C21	C23	1.513133
C21	H34	1.091387
C21	H35	1.088966
C23	H38	1.090929
C23	H37	1.088871
C23	H36	1.087739
C24	C25	1.401974
C25	C26	1.371672
C25	H39	1.078332
C27	H41	1.090116
C27	H40	1.090016
C27	H42	1.086342

Total SCF energy

	Value	Units
Total Energy	-2109.55905059	Eh
Nuclear Repulsion	3004.77789892	Eh
Electronic Energy	-5114.33694951	Eh
One Electron Energy	-8872.21713097	Eh
Two Electron Energy	3757.88018146	Eh
Potential Energy	-4212.64470439	Eh
Kinetic Energy	2103.08565380	Eh
Virial Ratio	2.00307805
Dispersion correction	-0.024360003	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.95053	-8.37224	-0.42171
y	10.75648	-8.54548	2.21100
z	-5.45124	4.02326	-1.42798
μ [Debye]			6.77544

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2109.55905059	Eh
Final Single Point Energy	-2109.58341059
Nuclear Repulsion	3004.77789892	Eh
Dispersion correction	-0.024360003	Eh

Report data

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