chlorimuron_methyl_CONF71_gas

Title:	chlorimuron_methyl_CONF71_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427584
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_CONF71_gas
Cl	-3.254853	1.135711	2.001287
S	1.274887	-2.029451	0.708286
O	1.442771	1.028125	1.371598
O	1.261052	-3.399958	0.264825
O	1.006100	-1.686539	2.086495
O	3.128606	1.045553	2.858836
O	0.833536	-1.729670	-2.239519
O	-4.895009	1.836513	-2.667778
N	0.114000	-1.172877	-0.153571
N	-1.038068	-0.493828	-2.066200
N	-2.962446	0.670717	-2.365356
N	-2.134829	0.310999	-0.181454
C	2.834160	-1.318607	0.221186
C	3.357858	-0.186904	0.848151
C	3.582291	-2.031520	-0.703778
C	4.657482	0.196707	0.542875
C	4.861593	-1.608278	-1.025016
C	5.401379	-0.499648	-0.395811
C	2.632091	0.671981	1.835043
C	0.041486	-1.186032	-1.514109
C	0.556747	1.781359	2.207899
C	-2.079163	0.184526	-1.498424
C	-0.015602	2.926649	1.406250
C	-3.984729	1.329355	-1.864505
C	-4.159231	1.522888	-0.485673
C	-3.175724	0.973904	0.294587
C	-4.742712	1.649221	-4.069167
H	3.170224	-2.916149	-1.165515
H	5.084154	1.054227	1.045198
H	-0.571427	-0.638583	0.381686
H	5.438715	-2.159199	-1.754839
H	6.407660	-0.177666	-0.627791
H	-1.060271	-0.532874	-3.074381
H	1.081880	2.142040	3.091443
H	-0.228550	1.098817	2.537939
H	-0.503624	2.573901	0.498490
H	-0.760305	3.453787	2.002225
H	0.757309	3.641407	1.124741
H	-5.002297	2.061173	-0.082621
H	-3.822578	2.103602	-4.436434
H	-5.598851	2.139102	-4.523878
H	-4.741522	0.592055	-4.334382

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	1.716178
S2	C13	1.781544
S2	N9	1.680528
S2	O5	1.445439
S2	O4	1.440534
O3	C21	1.432410
O3	C19	1.325180
O6	C19	1.197596
O7	C20	1.203788
O8	C27	1.422028
O8	C24	1.315700
N9	C20	1.362533
N9	H30	1.020676
N10	C20	1.396205
N10	C22	1.366167
N10	H33	1.009181
N11	C22	1.329715
N11	C24	1.315188
N12	C22	1.324199
N12	C26	1.322694
C13	C14	1.395742
C13	C15	1.386904
C14	C19	1.496121
C14	C16	1.389019
C15	C17	1.385259
C15	H28	1.079615
C16	C18	1.385433
C16	H29	1.081535
C17	C18	1.384315
C17	H31	1.081307
C18	H32	1.081706
C21	C23	1.510600
C21	H35	1.091550
C21	H34	1.089268
C23	H37	1.089790
C23	H38	1.089733
C23	H36	1.089323
C24	C25	1.403240
C25	C26	1.370210
C25	H39	1.078407
C27	H40	1.089951
C27	H42	1.089927
C27	H41	1.086149

Total SCF energy

	Value	Units
Total Energy	-2109.55714892	Eh
Nuclear Repulsion	2997.37705053	Eh
Electronic Energy	-5106.93419945	Eh
One Electron Energy	-8856.45776790	Eh
Two Electron Energy	3749.52356845	Eh
Potential Energy	-4212.63871666	Eh
Kinetic Energy	2103.08156775	Eh
Virial Ratio	2.00307909
Dispersion correction	-0.025128000	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.93343	-5.42097	-1.48754
y	12.44533	-10.42896	2.01637
z	-11.25987	9.14371	-2.11616
μ [Debye]			8.33641

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2109.55714892	Eh
Final Single Point Energy	-2109.58227692
Nuclear Repulsion	2997.37705053	Eh
Dispersion correction	-0.025128000	Eh

Report data

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