dimethachlor_CONF80_gas

Title:	dimethachlor_CONF80_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368336
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_CONF80_gas
Cl	-1.420593	2.827235	-0.383585
O	3.681003	-1.131813	-0.980490
O	1.566417	2.062659	1.002649
N	0.551424	0.115602	0.469048
C	-0.640606	-0.647337	0.308310
C	1.829194	-0.576413	0.357524
C	-1.282042	-0.716898	-0.928731
C	-1.126338	-1.348384	1.422465
C	2.458405	-0.453101	-1.020680
C	0.550005	1.423646	0.852214
C	-2.431475	-1.500565	-1.028794
C	-2.270370	-2.118713	1.280668
C	-0.792260	-0.004160	-2.155729
C	-0.436559	-1.248198	2.751884
C	-2.921791	-2.195147	0.058564
C	-0.805123	2.066908	1.110611
C	4.346793	-1.131261	-2.208802
H	1.663232	-1.631095	0.582456
H	2.519202	-0.179728	1.102640
H	2.594209	0.607655	-1.274408
H	1.793217	-0.889864	-1.779398
H	-2.944657	-1.560234	-1.980956
H	-2.657477	-2.660801	2.134424
H	-0.406798	-0.720755	-2.883579
H	-1.608644	0.536060	-2.633741
H	-0.008056	0.716835	-1.948094
H	-0.426290	-0.225799	3.133461
H	-0.937896	-1.864913	3.495178
H	0.602501	-1.574227	2.704845
H	-3.815882	-2.796362	-0.041122
H	-1.567492	1.374229	1.458813
H	-0.664276	2.857309	1.843550
H	4.585265	-0.116861	-2.552940
H	3.763053	-1.623241	-2.998120
H	5.280677	-1.678071	-2.084400

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	1.785923
O2	C17	1.397150
O2	C9	1.398932
O3	C10	1.209984
N4	C6	1.457401
N4	C10	1.363010
N4	C5	1.424376
C5	C7	1.395188
C5	C8	1.403119
C6	C9	1.520052
C6	H19	1.090260
C6	H18	1.091097
C7	C13	1.501135
C7	C11	1.394755
C8	C14	1.501062
C8	C12	1.386478
C9	H20	1.099101
C9	H21	1.099495
C10	C16	1.522145
C11	C15	1.380290
C11	H22	1.083295
C12	H23	1.082871
C12	C15	1.386986
C13	H25	1.089411
C13	H26	1.085321
C13	H24	1.091721
C14	H27	1.091332
C14	H28	1.088192
C14	H29	1.090024
C15	H30	1.082033
C16	H32	1.087093
C16	H31	1.087316
C17	H35	1.089319
C17	H34	1.098098
C17	H33	1.097409

Total SCF energy

	Value	Units
Total Energy	-1171.70136039	Eh
Nuclear Repulsion	1400.71435148	Eh
Electronic Energy	-2572.41571187	Eh
One Electron Energy	-4384.92796528	Eh
Two Electron Energy	1812.51225341	Eh
Potential Energy	-2339.57967544	Eh
Kinetic Energy	1167.87831505	Eh
Virial Ratio	2.00327350
Dispersion correction	-0.018725002	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.85493	-9.66541	-0.81049
y	-14.73116	13.52807	-1.20309
z	-2.92342	2.76832	-0.15510
μ [Debye]			3.70821

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1171.70136039	Eh
Final Single Point Energy	-1171.72008539
Nuclear Repulsion	1400.71435148	Eh
Dispersion correction	-0.018725002	Eh

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