chlorimuron_methyl_CONF78_gas

Title:	chlorimuron_methyl_CONF78_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427578
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_CONF78_gas
Cl	-2.380263	2.917153	-1.489805
S	1.884161	-0.876965	-1.387015
O	1.513531	1.331556	0.799629
O	2.156394	0.472840	-1.826298
O	2.033378	-1.996178	-2.281741
O	3.598113	2.129321	1.003126
O	0.188247	-2.945322	-0.055128
O	-5.867406	-0.013879	0.565693
N	0.289211	-0.819351	-0.858986
N	-1.675667	-1.692867	0.052150
N	-3.765216	-0.851519	0.309553
N	-2.069372	0.490652	-0.644100
C	2.840316	-1.223537	0.076988
C	3.256229	-0.215258	0.948268
C	3.284171	-2.528034	0.234516
C	4.143268	-0.544521	1.965648
C	4.138264	-2.842840	1.278841
C	4.573025	-1.849922	2.139644
C	2.828989	1.216830	0.891635
C	-0.336392	-1.886959	-0.288029
C	0.967155	2.647125	0.647589
C	-2.521945	-0.632621	-0.108676
C	0.757251	3.331887	1.980103
C	-4.621939	0.136103	0.168285
C	-4.267547	1.369673	-0.398136
C	-2.955165	1.463340	-0.781463
C	-6.250153	-1.256076	1.142122
H	2.969095	-3.293177	-0.458775
H	4.494728	0.234612	2.628225
H	-0.214567	0.060362	-0.973566
H	4.473598	-3.863081	1.404857
H	5.255279	-2.086781	2.944927
H	-2.098100	-2.507452	0.472238
H	0.016308	2.492935	0.140286
H	1.604460	3.242332	-0.007191
H	0.247391	4.282559	1.820635
H	0.135672	2.729148	2.642222
H	1.701233	3.540735	2.480125
H	-4.976709	2.173243	-0.517661
H	-7.302935	-1.151608	1.388110
H	-5.681923	-1.470058	2.047408
H	-6.117275	-2.080777	0.441950

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	1.716343
S2	C13	1.782596
S2	N9	1.681071
S2	O4	1.445356
S2	O5	1.440638
O3	C21	1.432608
O3	C19	1.323653
O6	C19	1.198592
O7	C20	1.204002
O8	C27	1.421907
O8	C24	1.315909
N9	C20	1.362776
N9	H30	1.020204
N10	C20	1.395368
N10	C22	1.366079
N10	H33	1.009194
N11	C22	1.329870
N11	C24	1.315039
N12	C22	1.324101
N12	C26	1.322732
C13	C14	1.395972
C13	C15	1.386916
C14	C19	1.495532
C14	C16	1.389358
C15	C17	1.385349
C15	H28	1.079523
C16	C18	1.385293
C16	H29	1.081472
C17	C18	1.384155
C17	H31	1.081305
C18	H32	1.081690
C21	C23	1.512796
C21	H35	1.090489
C21	H34	1.088688
C23	H36	1.090488
C23	H37	1.089980
C23	H38	1.088458
C24	C25	1.402897
C25	C26	1.370423
C25	H39	1.078388
C27	H41	1.090053
C27	H42	1.089967
C27	H40	1.086174

Total SCF energy

	Value	Units
Total Energy	-2109.55785482	Eh
Nuclear Repulsion	2980.84899153	Eh
Electronic Energy	-5090.40684634	Eh
One Electron Energy	-8823.47734097	Eh
Two Electron Energy	3733.07049462	Eh
Potential Energy	-4212.63767517	Eh
Kinetic Energy	2103.07982035	Eh
Virial Ratio	2.00308026
Dispersion correction	-0.024005472	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.91908	-0.70606	-2.62514
y	-1.36594	1.17492	-0.19102
z	17.64503	-15.74641	1.89862
μ [Debye]			8.24915

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2109.55785482	Eh
Final Single Point Energy	-2109.58186029
Nuclear Repulsion	2980.84899153	Eh
Dispersion correction	-0.024005472	Eh

Report data

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