dimethachlor_CONF102_gas

Title:	dimethachlor_CONF102_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368365
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H18ClNO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
dimethachlor_CONF102_gas
Cl	-0.873721	3.502488	1.412295
O	2.588202	-1.769952	-0.307610
O	1.236384	2.362434	-0.203301
N	0.408198	0.290817	-0.552535
C	-0.593946	-0.687359	-0.299053
C	1.483167	-0.022419	-1.484119
C	-1.601063	-0.867331	-1.258306
C	-0.565551	-1.448361	0.871334
C	2.769127	-0.483383	-0.830565
C	0.373535	1.541904	-0.006605
C	-2.566945	-1.839241	-1.039704
C	-1.558637	-2.408210	1.057485
C	-1.650296	-0.017966	-2.494772
C	0.466195	-1.265926	1.945648
C	-2.545045	-2.610286	0.112030
C	-0.851465	1.823993	0.860751
C	3.705442	-2.237452	0.389100
H	1.696261	0.861517	-2.085946
H	1.131215	-0.804339	-2.158641
H	3.071315	0.232839	-0.054150
H	3.564879	-0.478279	-1.591836
H	-3.348662	-1.988005	-1.774201
H	-1.549768	-3.005499	1.961390
H	-2.582274	-0.175803	-3.035160
H	-1.577963	1.046286	-2.266066
H	-0.835630	-0.247709	-3.183840
H	1.033936	-2.185078	2.088829
H	1.180175	-0.477375	1.727987
H	-0.012738	-1.031602	2.898076
H	-3.304276	-3.364130	0.273601
H	-1.771282	1.627499	0.309150
H	-0.862645	1.178427	1.738588
H	4.596958	-2.301269	-0.248642
H	3.477795	-3.237793	0.755769
H	3.956199	-1.602491	1.248937

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	C16	1.766930
O2	C9	1.400527
O2	C17	1.397207
O3	C10	1.206842
N4	C6	1.456545
N4	C10	1.365452
N4	C5	1.423156
C5	C7	1.402441
C5	C8	1.396329
C6	C9	1.514369
C6	H18	1.090389
C6	H19	1.090985
C7	C11	1.387560
C7	C13	1.500897
C8	C12	1.393622
C8	C14	1.500644
C9	H21	1.101263
C9	H20	1.098686
C10	C16	1.527254
C11	C15	1.386175
C11	H22	1.082912
C12	H23	1.083456
C12	C15	1.381203
C13	H25	1.090950
C13	H24	1.088813
C13	H26	1.091456
C14	H29	1.091514
C14	H27	1.089803
C14	H28	1.085798
C15	H30	1.082043
C16	H31	1.090384
C16	H32	1.089715
C17	H34	1.089473
C17	H33	1.097993
C17	H35	1.097895

Total SCF energy

	Value	Units
Total Energy	-1171.70248854	Eh
Nuclear Repulsion	1404.40405559	Eh
Electronic Energy	-2576.10654413	Eh
One Electron Energy	-4392.52748021	Eh
Two Electron Energy	1816.42093608	Eh
Potential Energy	-2339.57464516	Eh
Kinetic Energy	1167.87215662	Eh
Virial Ratio	2.00327975
Dispersion correction	-0.018966489	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.23133	-8.39932	-0.16799
y	-19.36883	17.62428	-1.74455
z	-5.37189	5.10985	-0.26204
μ [Debye]			4.50433

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1171.70248854	Eh
Final Single Point Energy	-1171.72145502
Nuclear Repulsion	1404.40405559	Eh
Dispersion correction	-0.018966489	Eh

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