metolachlor_CONF165_water

Title:	metolachlor_CONF165_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367332
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_CONF165_water
Cl	1.637294	2.998075	2.131664
O	-3.326744	-1.000343	-1.917868
O	-0.947025	2.298171	1.076881
N	-0.456893	0.349289	0.041916
C	-1.871559	0.156231	-0.337490
C	0.550486	-0.568051	-0.390093
C	0.873163	-1.676787	0.404314
C	-1.988655	-0.820649	-1.514610
C	1.185557	-0.340841	-1.618302
C	-2.729318	-0.309196	0.833552
C	0.266698	-1.908160	1.764090
C	-0.129284	1.457841	0.740527
C	1.813763	-2.581416	-0.080121
C	2.126550	-1.265388	-2.060117
C	0.907119	0.863687	-2.470904
C	2.431165	-2.383713	-1.303701
C	1.311935	-2.050822	2.866744
C	1.348054	1.594091	1.081292
C	-3.851464	0.081183	-2.657693
H	-2.232808	1.133024	-0.668880
H	-1.387053	-0.477575	-2.364666
H	-1.622648	-1.807786	-1.222323
H	-2.565224	0.298022	1.722096
H	-2.527170	-1.350001	1.089943
H	-3.786482	-0.226660	0.581955
H	-0.405849	-1.093374	2.023940
H	-0.349741	-2.810752	1.732016
H	2.067627	-3.453682	0.509672
H	2.620897	-1.103443	-3.010460
H	1.805107	1.476535	-2.566359
H	0.621365	0.564419	-3.479993
H	0.117392	1.501172	-2.080738
H	3.157072	-3.100640	-1.664969
H	1.959665	-2.913768	2.712927
H	0.824960	-2.176801	3.834112
H	1.945936	-1.165179	2.928710
H	1.720495	0.712007	1.598881
H	1.942534	1.726428	0.177610
H	-4.820971	-0.226029	-3.048653
H	-3.205898	0.343357	-3.503274
H	-4.001092	0.980830	-2.052660

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	1.777108
O2	C19	1.411514
O2	C8	1.409038
O3	C12	1.219831
N4	C5	1.477329
N4	C12	1.350656
N4	C6	1.429320
C5	H20	1.092907
C5	C8	1.534150
C5	C10	1.524373
C6	C9	1.401227
C6	C7	1.401606
C7	C11	1.506759
C7	C13	1.392034
C8	H21	1.096458
C8	H22	1.092626
C9	C15	1.501781
C9	C14	1.391206
C10	H25	1.089821
C10	H24	1.090814
C10	H23	1.088646
C11	C17	1.526014
C11	H26	1.087988
C11	H27	1.093480
C12	C18	1.522239
C13	H28	1.083121
C13	C16	1.384709
C14	H29	1.083401
C14	C16	1.384054
C15	H31	1.090632
C15	H30	1.091365
C15	H32	1.087329
C16	H33	1.082331
C17	H36	1.090945
C17	H35	1.090328
C17	H34	1.089903
C18	H37	1.088431
C18	H38	1.089753
C19	H41	1.094449
C19	H40	1.095672
C19	H39	1.089575

Solvation input


CPCM Dielectric	-0.03628337Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1250.34486284	Eh
Nuclear Repulsion	1693.38332005	Eh
Electronic Energy	-2943.72818289	Eh
One Electron Energy	-5073.63883363	Eh
Two Electron Energy	2129.91065074	Eh
Potential Energy	-2496.36359763	Eh
Kinetic Energy	1246.01873479	Eh
Virial Ratio	2.00347196
Dispersion correction	-0.023935121	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.02201	11.08030	1.05829
y	-16.46357	14.59617	-1.86740
z	-9.13477	7.51016	-1.62462
μ [Debye]			6.84236

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.34486284	Eh
Final Single Point Energy	-1250.36879796
CPCM Dielectric	-0.03628337	Eh
Nuclear Repulsion	1693.38332005	Eh
Dispersion correction	-0.023935121	Eh

Report data

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