metolachlor_CONF64_octanol

Title:	metolachlor_CONF64_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367370
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_CONF64_octanol
Cl	1.434319	2.821348	1.629778
O	-2.989126	-0.534313	0.520849
O	-1.297594	2.057214	0.489023
N	-0.395658	0.141211	-0.320298
C	-1.468673	-0.097154	-1.305041
C	0.796684	-0.630556	-0.494902
C	0.833922	-1.956863	-0.035886
C	-2.886291	0.039901	-0.753112
C	1.897694	-0.059481	-1.145823
C	-1.332937	0.755108	-2.559515
C	-0.305962	-2.599186	0.709374
C	-0.438624	1.194054	0.527100
C	1.994694	-2.694902	-0.235447
C	3.043935	-0.835436	-1.316012
C	1.934808	1.352418	-1.658843
C	3.096279	-2.141077	-0.868832
C	-0.335722	-2.240819	2.192154
C	0.609779	1.236659	1.628817
C	-4.281494	-0.421206	1.060385
H	-1.337185	-1.139772	-1.601583
H	-3.204091	1.087954	-0.738847
H	-3.545405	-0.476141	-1.466949
H	-2.134049	0.506181	-3.257972
H	-0.390905	0.565840	-3.072934
H	-1.401565	1.820299	-2.339023
H	-1.266978	-2.347057	0.263271
H	-0.204189	-3.682353	0.613949
H	2.035398	-3.718353	0.118191
H	3.903677	-0.400129	-1.811986
H	1.004909	1.900316	-1.539206
H	2.715642	1.922702	-1.153502
H	2.177879	1.360091	-2.722729
H	3.993986	-2.729125	-1.011811
H	-1.136054	-2.784075	2.696935
H	-0.514608	-1.178662	2.356253
H	0.602830	-2.501917	2.683914
H	0.088513	1.141085	2.581819
H	1.370224	0.464808	1.576691
H	-5.033094	-0.936265	0.449308
H	-4.592765	0.625287	1.166402
H	-4.273791	-0.877944	2.049908

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	1.786367
O2	C8	1.401169
O2	C19	1.405029
O3	C12	1.218329
N4	C12	1.352186
N4	C5	1.475770
N4	C6	1.431010
C5	C8	1.527433
C5	H20	1.091915
C5	C10	1.522656
C6	C7	1.403985
C6	C9	1.400731
C7	C11	1.505765
C7	C13	1.389934
C8	H21	1.095270
C8	H22	1.100134
C9	C15	1.502673
C9	C14	1.394611
C10	H24	1.089424
C10	H25	1.089935
C10	H23	1.091598
C11	C17	1.525762
C11	H27	1.092115
C11	H26	1.089095
C12	C18	1.521428
C13	C16	1.386141
C13	H28	1.083591
C14	H29	1.083808
C14	C16	1.381090
C15	H32	1.091328
C15	H30	1.085918
C15	H31	1.091006
C16	H33	1.082646
C17	H36	1.091274
C17	H34	1.091083
C17	H35	1.089544
C18	H38	1.084780
C18	H37	1.090443
C19	H41	1.089874
C19	H39	1.097089
C19	H40	1.096940

Solvation input


CPCM Dielectric	-0.02517060Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1250.35393639	Eh
Nuclear Repulsion	1723.81453671	Eh
Electronic Energy	-2974.16847311	Eh
One Electron Energy	-5135.90821636	Eh
Two Electron Energy	2161.73974325	Eh
Potential Energy	-2496.37026442	Eh
Kinetic Energy	1246.01632803	Eh
Virial Ratio	2.00348118
Dispersion correction	-0.024767599	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.67698	12.71479	0.03781
y	-14.82004	12.74373	-2.07631
z	-7.04056	6.15731	-0.88325
μ [Debye]			5.73604

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.35393639	Eh
Final Single Point Energy	-1250.37870399
CPCM Dielectric	-0.0251706	Eh
Nuclear Repulsion	1723.81453671	Eh
Dispersion correction	-0.024767599	Eh

Report data

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