chlorimuron_methyl_CONF22_gas

Title:	chlorimuron_methyl_CONF22_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427616
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_CONF22_gas
Cl	-6.274753	-1.186721	0.578204
S	1.759546	-0.662409	-1.606641
O	2.555604	2.329371	1.197456
O	1.791565	0.753871	-1.904753
O	2.214654	-1.635300	-2.565942
O	0.655619	1.228956	0.776033
O	0.399866	-3.144613	-0.626263
O	-3.006830	2.120343	-1.262062
N	0.161762	-0.961428	-1.231420
N	-1.634875	-2.195746	-0.418974
N	-2.295754	-0.007487	-0.855169
N	-3.788091	-1.619550	0.010103
C	2.643251	-0.945766	-0.085359
C	2.704605	0.023288	0.917213
C	3.369769	-2.120832	0.013748
C	3.528363	-0.206238	2.011751
C	4.162586	-2.346207	1.128272
C	4.246301	-1.387287	2.122035
C	1.847484	1.247095	0.924186
C	-0.286231	-2.164593	-0.760090
C	1.849359	3.571391	1.296832
C	-2.602996	-1.225282	-0.427196
C	2.849163	4.640896	1.662911
C	-3.256150	0.899192	-0.844248
C	-4.547967	0.602264	-0.403189
C	-4.728240	-0.697950	0.012073
C	-1.688794	2.440781	-1.700420
H	3.318724	-2.854023	-0.777391
H	3.600703	0.537866	2.793048
H	-0.466168	-0.156279	-1.177764
H	4.720410	-3.268916	1.209316
H	4.873441	-1.552778	2.987631
H	-1.944745	-3.092716	-0.074868
H	1.062778	3.491010	2.050191
H	1.369634	3.791734	0.340783
H	3.324793	4.434009	2.620839
H	3.626583	4.738256	0.906330
H	2.339767	5.600923	1.744458
H	-5.334679	1.339752	-0.393117
H	-1.386369	1.829850	-2.551773
H	-0.959686	2.323583	-0.899032
H	-1.731292	3.482141	-2.006632

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	1.717878
S2	C13	1.782000
S2	N9	1.668268
S2	O4	1.447669
S2	O5	1.440104
O3	C21	1.432226
O3	C19	1.321905
O6	C19	1.201175
O7	C20	1.203777
O8	C27	1.425502
O8	C24	1.314511
N9	C20	1.367646
N9	H30	1.022468
N10	C20	1.391464
N10	C22	1.370812
N10	H33	1.009447
N11	C22	1.326870
N11	C24	1.320813
N12	C22	1.323302
N12	C26	1.316522
C13	C14	1.395701
C13	C15	1.385074
C14	C19	1.494125
C14	C16	1.388983
C15	C17	1.386188
C15	H28	1.079850
C16	C18	1.386533
C16	H29	1.081364
C17	C18	1.383510
C17	H31	1.081262
C18	H32	1.081641
C21	C23	1.509127
C21	H34	1.092117
C21	H35	1.092116
C23	H38	1.089856
C23	H36	1.089336
C23	H37	1.089163
C24	C25	1.396958
C25	C26	1.376771
C25	H39	1.078381
C27	H40	1.090642
C27	H41	1.089751
C27	H42	1.086279

Total SCF energy

	Value	Units
Total Energy	-2109.56157069	Eh
Nuclear Repulsion	2961.82783899	Eh
Electronic Energy	-5071.38940968	Eh
One Electron Energy	-8785.60497345	Eh
Two Electron Energy	3714.21556377	Eh
Potential Energy	-4212.64018001	Eh
Kinetic Energy	2103.07860931	Eh
Virial Ratio	2.00308261
Dispersion correction	-0.023815628	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.66209	-25.37544	0.28665
y	22.67934	-21.02515	1.65419
z	7.36176	-5.80625	1.55552
μ [Debye]			5.81741

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2109.56157069	Eh
Final Single Point Energy	-2109.58538632
Nuclear Repulsion	2961.82783899	Eh
Dispersion correction	-0.023815628	Eh

Report data

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