metolachlor_CONF122_gas

Title:	metolachlor_CONF122_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367448
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H22ClNO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
metolachlor_CONF122_gas
Cl	2.012510	3.139682	1.568700
O	-1.998491	-0.715404	-2.255496
O	-0.700758	2.724359	0.700304
N	-0.619954	0.548912	0.078526
C	-2.069932	0.558052	-0.215449
C	0.218729	-0.531161	-0.330160
C	0.368268	-1.656822	0.482474
C	-2.511112	-0.692553	-0.956906
C	0.882460	-0.434695	-1.564657
C	-2.915875	0.686208	1.050438
C	-0.273651	-1.768521	1.841003
C	-0.070859	1.705539	0.558697
C	1.158581	-2.709834	0.021825
C	1.676150	-1.494908	-1.976101
C	0.761463	0.787511	-2.425532
C	1.805280	-2.633892	-1.195067
C	0.738598	-1.966501	2.967341
C	1.398876	1.594980	0.969528
C	-1.925696	-1.997893	-2.810076
H	-2.274629	1.423712	-0.852374
H	-2.212398	-1.586782	-0.390254
H	-3.610577	-0.694826	-0.975948
H	-2.889606	-0.226291	1.647999
H	-3.955653	0.869442	0.777234
H	-2.596458	1.517508	1.671902
H	-0.862821	-0.878225	2.051808
H	-0.977931	-2.606066	1.839654
H	1.267919	-3.598284	0.631978
H	2.193072	-1.432255	-2.925621
H	1.217168	1.667922	-1.967006
H	1.264165	0.633815	-3.379289
H	-0.277683	1.031933	-2.633030
H	2.416319	-3.458773	-1.537746
H	1.449972	-1.141216	3.008433
H	1.312343	-2.885198	2.848640
H	0.233718	-2.016220	3.931883
H	1.505264	0.851575	1.760619
H	2.034301	1.274215	0.146269
H	-1.496013	-1.905054	-3.806563
H	-2.912453	-2.469013	-2.904403
H	-1.281741	-2.660641	-2.218613

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	C18	1.766821
O2	C8	1.396295
O2	C19	1.399156
O3	C12	1.206159
N4	C12	1.367427
N4	C5	1.479507
N4	C6	1.427225
C5	C8	1.519346
C5	H20	1.094048
C5	C10	1.527911
C6	C9	1.404930
C6	C7	1.396370
C7	C13	1.394857
C7	C11	1.506698
C8	H22	1.099632
C8	H21	1.099986
C9	C15	1.499845
C9	C14	1.386824
C10	H23	1.091065
C10	H24	1.090575
C10	H25	1.085958
C11	H26	1.088204
C11	H27	1.094301
C11	C17	1.527246
C12	C18	1.530074
C13	C16	1.380150
C13	H28	1.083321
C14	C16	1.387074
C14	H29	1.082923
C15	H30	1.092262
C15	H31	1.089029
C15	H32	1.087484
C16	H33	1.082232
C17	H34	1.090338
C17	H36	1.089824
C17	H35	1.089623
C18	H37	1.090777
C18	H38	1.088306
C19	H39	1.089143
C19	H41	1.097152
C19	H40	1.097516

Total SCF energy

	Value	Units
Total Energy	-1250.33104527	Eh
Nuclear Repulsion	1727.81912996	Eh
Electronic Energy	-2978.15017523	Eh
One Electron Energy	-5142.89028514	Eh
Two Electron Energy	2164.74010992	Eh
Potential Energy	-2496.41540454	Eh
Kinetic Energy	1246.08435927	Eh
Virial Ratio	2.00340802
Dispersion correction	-0.025449054	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.54041	12.31150	-0.22891
y	-21.74379	19.46849	-2.27530
z	-4.21244	3.73810	-0.47434
μ [Debye]			5.93627

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.33104527	Eh
Final Single Point Energy	-1250.35649433
Nuclear Repulsion	1727.81912996	Eh
Dispersion correction	-0.025449054	Eh

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