chlorimuron_methyl_CONF4_gas

Title:	chlorimuron_methyl_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427602
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_CONF4_gas
Cl	-6.148160	-1.143417	-1.290554
S	1.586487	-0.411167	1.779014
O	3.025771	2.153204	-1.131870
O	1.833962	-1.246219	2.925423
O	1.637981	1.032228	1.882507
O	1.005011	1.194588	-0.981197
O	0.277002	-2.977741	0.978111
O	-2.987201	2.379263	0.319858
N	0.056240	-0.720388	1.188237
N	-1.670442	-2.036057	0.347282
N	-2.301280	0.204205	0.344280
N	-3.747328	-1.508999	-0.398812
C	2.682832	-0.933569	0.476086
C	2.959242	-0.112570	-0.617449
C	3.338726	-2.142067	0.645556
C	3.921686	-0.524415	-1.529992
C	4.274555	-2.550974	-0.291470
C	4.568562	-1.740842	-1.374153
C	2.202455	1.144168	-0.902570
C	-0.378425	-1.975168	0.858638
C	2.455939	3.440024	-1.402197
C	-2.601967	-1.063605	0.092539
C	2.137389	4.179485	-0.120960
C	-3.229036	1.108590	0.085182
C	-4.478233	0.759791	-0.433506
C	-4.654288	-0.588503	-0.649590
C	-1.706612	2.753334	0.819755
H	3.121284	-2.758122	1.505335
H	4.160420	0.104308	-2.376903
H	-0.522407	0.081298	0.928726
H	4.778170	-3.499343	-0.165025
H	5.306986	-2.050479	-2.101346
H	-1.970588	-2.972252	0.117691
H	1.571265	3.337884	-2.032428
H	3.219766	3.966590	-1.973092
H	3.027210	4.304790	0.494376
H	1.751168	5.170650	-0.360323
H	1.389016	3.656965	0.472423
H	-5.237048	1.495898	-0.646190
H	-1.498253	2.291140	1.785554
H	-1.746883	3.832068	0.942116
H	-0.912616	2.493182	0.119881

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	1.717678
S2	C13	1.781151
S2	N9	1.669219
S2	O5	1.448016
S2	O4	1.439725
O3	C21	1.433070
O3	C19	1.322339
O6	C19	1.201081
O7	C20	1.203749
O8	C27	1.424687
O8	C24	1.314598
N9	C20	1.368226
N9	H30	1.022193
N10	C20	1.390863
N10	C22	1.370509
N10	H33	1.009584
N11	C22	1.327075
N11	C24	1.321278
N12	C22	1.323500
N12	C26	1.316351
C13	C14	1.395084
C13	C15	1.385419
C14	C19	1.494460
C14	C16	1.388758
C15	C17	1.386001
C15	H28	1.079826
C16	C18	1.386517
C16	H29	1.081455
C17	C18	1.383820
C17	H31	1.081212
C18	H32	1.081644
C21	C23	1.513223
C21	H34	1.090996
C21	H35	1.089323
C23	H37	1.090353
C23	H36	1.089092
C23	H38	1.088666
C24	C25	1.396850
C25	C26	1.376802
C25	H39	1.078373
C27	H40	1.090782
C27	H42	1.089923
C27	H41	1.086398

Total SCF energy

	Value	Units
Total Energy	-2109.56115443	Eh
Nuclear Repulsion	2978.91201570	Eh
Electronic Energy	-5088.47317013	Eh
One Electron Energy	-8819.72887298	Eh
Two Electron Energy	3731.25570285	Eh
Potential Energy	-4212.63688628	Eh
Kinetic Energy	2103.07573185	Eh
Virial Ratio	2.00308378
Dispersion correction	-0.024858269	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.98906	-24.46369	0.52536
y	20.72066	-19.34883	1.37183
z	-2.58619	1.02351	-1.56268
μ [Debye]			5.45149

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2109.56115443	Eh
Final Single Point Energy	-2109.5860127
Nuclear Repulsion	2978.9120157	Eh
Dispersion correction	-0.024858269	Eh

Report data

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