chlorimuron_methyl_CONF68_gas

Title:	chlorimuron_methyl_CONF68_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427587
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_CONF68_gas
Cl	-5.989326	-0.696279	-1.896785
S	1.468670	-0.495900	1.805540
O	1.832559	1.276078	-0.866444
O	1.373758	-1.402505	2.921731
O	1.530503	0.937267	2.009151
O	3.765483	2.235689	-0.263642
O	0.301179	-2.912601	0.419307
O	-3.067076	2.392212	0.735631
N	0.120972	-0.680806	0.828055
N	-1.576549	-1.854345	-0.246581
N	-2.290547	0.306345	0.242768
N	-3.629349	-1.211142	-0.973426
C	2.850171	-1.005330	0.810756
C	3.511790	-0.112519	-0.030776
C	3.341508	-2.284664	1.025357
C	4.692780	-0.524911	-0.634827
C	4.498498	-2.690688	0.381924
C	5.177784	-1.807950	-0.440604
C	3.057341	1.274868	-0.356407
C	-0.323347	-1.885867	0.362935
C	1.291180	2.541990	-1.252821
C	-2.527911	-0.872265	-0.323303
C	0.027527	2.286063	-2.038712
C	-3.245034	1.217994	0.169439
C	-4.448468	0.977262	-0.494801
C	-4.557077	-0.280075	-1.048185
C	-1.882190	2.620313	1.491152
H	2.826576	-2.956818	1.695143
H	5.232568	0.168028	-1.265959
H	-0.495568	0.128985	0.751706
H	4.874837	-3.691725	0.540702
H	6.093809	-2.113189	-0.928199
H	-1.850470	-2.734991	-0.657816
H	2.017069	3.093487	-1.853218
H	1.094961	3.135733	-0.355878
H	-0.704995	1.725475	-1.459330
H	-0.425931	3.235786	-2.321656
H	0.232999	1.728827	-2.952053
H	-5.227031	1.720541	-0.560488
H	-0.984854	2.559615	0.874237
H	-1.788694	1.916096	2.318215
H	-1.975918	3.627924	1.885002

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	1.716008
S2	C13	1.776980
S2	N9	1.675099
S2	O5	1.448878
S2	O4	1.441119
O3	C21	1.430004
O3	C19	1.326737
O6	C19	1.197183
O7	C20	1.203077
O8	C27	1.423656
O8	C24	1.315686
N9	C20	1.365990
N9	H30	1.020643
N10	C20	1.393922
N10	C22	1.369473
N10	H33	1.009794
N11	C22	1.328872
N11	C24	1.321940
N12	C22	1.323126
N12	C26	1.316493
C13	C14	1.393925
C13	C15	1.387141
C14	C19	1.495795
C14	C16	1.389130
C15	C17	1.384734
C15	H28	1.079611
C16	C18	1.385330
C16	H29	1.081602
C17	C18	1.384633
C17	H31	1.081164
C18	H32	1.081675
C21	C23	1.509948
C21	H35	1.093407
C21	H34	1.091577
C23	H37	1.089796
C23	H38	1.089460
C23	H36	1.089280
C24	C25	1.395500
C25	C26	1.378015
C25	H39	1.078396
C27	H40	1.090633
C27	H41	1.090273
C27	H42	1.085902

Total SCF energy

	Value	Units
Total Energy	-2109.55661537	Eh
Nuclear Repulsion	2995.70871623	Eh
Electronic Energy	-5105.26533159	Eh
One Electron Energy	-8852.44208691	Eh
Two Electron Energy	3747.17675532	Eh
Potential Energy	-4212.63851201	Eh
Kinetic Energy	2103.08189664	Eh
Virial Ratio	2.00307868
Dispersion correction	-0.025960737	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.33805	-18.01046	-0.67241
y	13.13389	-12.55209	0.58180
z	-2.53747	1.26319	-1.27428
μ [Debye]			3.94955

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2109.55661537	Eh
Final Single Point Energy	-2109.5825761
Nuclear Repulsion	2995.70871623	Eh
Dispersion correction	-0.025960737	Eh

Report data

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