chlorimuron_methyl_CONF70_gas

Title:	chlorimuron_methyl_CONF70_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427585
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_CONF70_gas
Cl	-2.393113	2.997055	-0.985564
S	1.796806	-0.879803	-1.301938
O	1.507762	1.300359	0.916180
O	2.068377	0.468030	-1.745013
O	1.896443	-1.992379	-2.211769
O	3.582003	2.070538	1.254453
O	0.136275	-2.969973	0.030064
O	-5.905077	-0.055080	0.834699
N	0.226239	-0.818758	-0.707939
N	-1.715630	-1.712552	0.234608
N	-3.804170	-0.882615	0.535706
N	-2.097330	0.513701	-0.316343
C	2.810626	-1.246904	0.117787
C	3.255189	-0.260503	1.001999
C	3.267563	-2.552537	0.220355
C	4.187437	-0.617330	1.969627
C	4.167496	-2.893654	1.216717
C	4.633938	-1.923383	2.085767
C	2.818926	1.171115	1.036622
C	-0.387678	-1.901298	-0.150060
C	0.960222	2.625877	0.954518
C	-2.557972	-0.641251	0.139056
C	1.169047	3.394023	-0.332066
C	-4.655683	0.116682	0.459319
C	-4.291837	1.385383	-0.015765
C	-2.977697	1.498310	-0.387683
C	-6.302411	-1.336405	1.305560
H	2.926806	-3.299154	-0.480948
H	4.561537	0.143401	2.640780
H	-0.261469	0.076701	-0.739939
H	4.512342	-3.915318	1.297507
H	5.352427	-2.177304	2.853488
H	-2.137325	-2.545807	0.617162
H	1.375488	3.169088	1.805479
H	-0.101838	2.468575	1.138160
H	0.644412	4.347479	-0.258727
H	2.220628	3.603343	-0.514209
H	0.770778	2.856260	-1.189682
H	-4.996197	2.199381	-0.080611
H	-5.749899	-1.624255	2.199966
H	-6.162101	-2.104261	0.544814
H	-7.358583	-1.245666	1.542410

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	1.716227
S2	C13	1.782754
S2	N9	1.680251
S2	O4	1.444548
S2	O5	1.440675
O3	C21	1.434666
O3	C19	1.323012
O6	C19	1.199458
O7	C20	1.203760
O8	C27	1.421752
O8	C24	1.315826
N9	C20	1.363824
N9	H30	1.020162
N10	C20	1.395368
N10	C22	1.366146
N10	H33	1.009202
N11	C22	1.329886
N11	C24	1.315106
N12	C22	1.324195
N12	C26	1.322721
C13	C14	1.397302
C13	C15	1.387079
C14	C19	1.497015
C14	C16	1.390221
C15	C17	1.385272
C15	H28	1.079527
C16	C18	1.385145
C16	H29	1.081253
C17	C18	1.383561
C17	H31	1.081315
C18	H32	1.081711
C21	C23	1.512929
C21	H34	1.091631
C21	H35	1.089238
C23	H36	1.090733
C23	H38	1.087802
C23	H37	1.087572
C24	C25	1.402744
C25	C26	1.370416
C25	H39	1.078388
C27	H40	1.089995
C27	H41	1.089965
C27	H42	1.086200

Total SCF energy

	Value	Units
Total Energy	-2109.55782594	Eh
Nuclear Repulsion	2994.06682789	Eh
Electronic Energy	-5103.62465382	Eh
One Electron Energy	-8850.00628268	Eh
Two Electron Energy	3746.38162886	Eh
Potential Energy	-4212.63577282	Eh
Kinetic Energy	2103.07794688	Eh
Virial Ratio	2.00308114
Dispersion correction	-0.025099539	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.67260	-1.84513	-2.51773
y	-1.65279	1.42630	-0.22649
z	11.02785	-9.22906	1.79878
μ [Debye]			7.88609

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2109.55782594	Eh
Final Single Point Energy	-2109.58292547
Nuclear Repulsion	2994.06682789	Eh
Dispersion correction	-0.025099539	Eh

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