chlorimuron_methyl_CONF59_gas

Title:	chlorimuron_methyl_CONF59_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427592
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_CONF59_gas
Cl	-3.114711	1.521463	1.754590
S	1.231404	-1.927444	0.973684
O	2.467859	1.779653	1.900535
O	1.411207	-3.355354	0.937308
O	1.054433	-1.220098	2.223367
O	0.784488	1.316750	0.501587
O	0.516996	-2.516051	-1.858714
O	-4.822429	1.490055	-2.945910
N	-0.121895	-1.511464	0.082583
N	-1.335086	-1.236088	-1.889277
N	-3.081781	0.118706	-2.417202
N	-2.246228	0.081340	-0.208986
C	2.589388	-1.176073	0.102365
C	2.857200	0.184544	0.244521
C	3.437363	-2.002327	-0.615726
C	4.009625	0.698656	-0.333181
C	4.569566	-1.467284	-1.210048
C	4.857758	-0.121293	-1.062534
C	1.901642	1.131649	0.899530
C	-0.242458	-1.812181	-1.244100
C	1.645048	2.705874	2.622048
C	-2.250892	-0.308699	-1.471589
C	2.459839	3.242726	3.773245
C	-3.967578	1.023041	-2.058338
C	-4.048239	1.530145	-0.753905
C	-3.135712	0.999299	0.122182
C	-4.753329	0.994625	-4.275745
H	3.214934	-3.055416	-0.705581
H	4.242390	1.749260	-0.221460
H	-0.741935	-0.801513	0.483913
H	5.228767	-2.108031	-1.779285
H	5.747808	0.296518	-1.513615
H	-1.394934	-1.478767	-2.866716
H	0.748632	2.192776	2.975685
H	1.323236	3.509241	1.955160
H	1.857592	3.947665	4.345924
H	2.771212	2.444628	4.445973
H	3.349400	3.768113	3.426710
H	-4.772722	2.277380	-0.471700
H	-3.784917	1.201061	-4.731564
H	-5.533117	1.516646	-4.823185
H	-4.935657	-0.079452	-4.314266

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	1.714016
S2	C13	1.779853
S2	N9	1.672877
S2	O5	1.446846
S2	O4	1.439646
O3	C21	1.433696
O3	C19	1.320046
O6	C19	1.200272
O7	C20	1.204140
O8	C27	1.420805
O8	C24	1.317823
N9	C20	1.365670
N9	H30	1.024473
N10	C20	1.393547
N10	C22	1.368654
N10	H33	1.008891
N11	C22	1.329374
N11	C24	1.315767
N12	C22	1.321483
N12	C26	1.320418
C13	C14	1.393991
C13	C15	1.384706
C14	C19	1.496374
C14	C16	1.387852
C15	C17	1.386136
C15	H28	1.080067
C16	C18	1.386940
C16	H29	1.081864
C17	C18	1.384380
C17	H31	1.081265
C18	H32	1.081771
C21	C23	1.509089
C21	H35	1.092566
C21	H34	1.091737
C23	H36	1.089771
C23	H38	1.089696
C23	H37	1.089255
C24	C25	1.401858
C25	C26	1.371872
C25	H39	1.078367
C27	H42	1.090123
C27	H40	1.090050
C27	H41	1.086400

Total SCF energy

	Value	Units
Total Energy	-2109.55966004	Eh
Nuclear Repulsion	2971.39680532	Eh
Electronic Energy	-5080.95646535	Eh
One Electron Energy	-8805.48370236	Eh
Two Electron Energy	3724.52723701	Eh
Potential Energy	-4212.64671893	Eh
Kinetic Energy	2103.08705890	Eh
Virial Ratio	2.00307767
Dispersion correction	-0.022862869	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.51378	-11.92532	-0.41154
y	12.40968	-10.28095	2.12874
z	-5.22826	3.74030	-1.48797
μ [Debye]			6.68398

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2109.55966004	Eh
Final Single Point Energy	-2109.58252291
Nuclear Repulsion	2971.39680532	Eh
Dispersion correction	-0.022862869	Eh

Report data

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