chlorimuron_methyl_CONF57_gas

Title:	chlorimuron_methyl_CONF57_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427594
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_CONF57_gas
Cl	-3.067625	1.246312	1.936603
S	1.256939	-2.126864	0.853239
O	2.432207	1.493544	2.222452
O	1.462368	-3.536548	0.645768
O	1.046551	-1.581259	2.176178
O	0.761062	1.130748	0.774958
O	0.584566	-2.407800	-2.039578
O	-4.730354	1.709490	-2.757897
N	-0.087145	-1.626690	-0.007376
N	-1.276444	-1.142530	-1.953176
N	-3.007904	0.274098	-2.355858
N	-2.196768	0.001950	-0.155366
C	2.617111	-1.253825	0.106507
C	2.861736	0.083137	0.417404
C	3.490693	-1.975241	-0.689555
C	4.016157	0.678251	-0.071958
C	4.624893	-1.357390	-1.193277
C	4.889537	-0.035619	-0.878948
C	1.881596	0.935844	1.159261
C	-0.187234	-1.780379	-1.361073
C	1.608160	2.353014	3.020714
C	-2.190723	-0.256022	-1.451617
C	1.538790	3.757482	2.461559
C	-3.889194	1.145965	-1.914561
C	-3.977896	1.518884	-0.566237
C	-3.079500	0.891590	0.259299
C	-4.650873	1.351910	-4.130731
H	3.286994	-3.012840	-0.909576
H	4.230368	1.710707	0.169841
H	-0.713320	-0.962001	0.457546
H	5.303922	-1.916115	-1.822485
H	5.780594	0.445730	-1.259068
H	-1.325665	-1.281154	-2.951313
H	2.082688	2.349075	4.000793
H	0.611760	1.920950	3.123427
H	1.030623	3.784430	1.499209
H	0.979522	4.392688	3.149184
H	2.532942	4.189491	2.347043
H	-4.697457	2.241440	-0.215611
H	-4.841939	0.289227	-4.280708
H	-3.675652	1.594340	-4.553121
H	-5.419922	1.934785	-4.629686

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	1.714444
S2	C13	1.780414
S2	N9	1.672541
S2	O5	1.446415
S2	O4	1.439602
O3	C21	1.433515
O3	C19	1.320824
O6	C19	1.200530
O7	C20	1.204035
O8	C27	1.420864
O8	C24	1.317697
N9	C20	1.366065
N9	H30	1.024724
N10	C20	1.394208
N10	C22	1.368709
N10	H33	1.008919
N11	C22	1.329084
N11	C24	1.315890
N12	C22	1.321686
N12	C26	1.320084
C13	C14	1.394262
C13	C15	1.384666
C14	C19	1.496040
C14	C16	1.387921
C15	C17	1.386321
C15	H28	1.080053
C16	C18	1.386952
C16	H29	1.081813
C17	C18	1.384167
C17	H31	1.081276
C18	H32	1.081744
C21	C23	1.513274
C21	H35	1.090891
C21	H34	1.088920
C23	H37	1.090457
C23	H38	1.089993
C23	H36	1.088613
C24	C25	1.401754
C25	C26	1.371905
C25	H39	1.078329
C27	H40	1.090089
C27	H41	1.090065
C27	H42	1.086341

Total SCF energy

	Value	Units
Total Energy	-2109.55889925	Eh
Nuclear Repulsion	2986.09864594	Eh
Electronic Energy	-5095.65754519	Eh
One Electron Energy	-8834.85042803	Eh
Two Electron Energy	3739.19288284	Eh
Potential Energy	-4212.64739983	Eh
Kinetic Energy	2103.08850058	Eh
Virial Ratio	2.00307662
Dispersion correction	-0.023362348	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.39606	-9.84497	-0.44891
y	15.51498	-13.12499	2.38999
z	-7.70484	6.37088	-1.33395
μ [Debye]			7.05000

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2109.55889925	Eh
Final Single Point Energy	-2109.5822616
Nuclear Repulsion	2986.09864594	Eh
Dispersion correction	-0.023362348	Eh

Report data

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