metolachlor_CONF9_octanol

Title:	metolachlor_CONF9_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367361
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_CONF9_octanol
Cl	2.470870	2.496708	0.369589
O	-2.203515	-1.454659	-1.032070
O	-0.823870	2.945518	0.917473
N	-0.558819	0.834185	0.149037
C	-1.921580	0.861747	-0.430868
C	0.325846	-0.261987	-0.092211
C	0.421748	-1.307219	0.837883
C	-2.123002	-0.150680	-1.543836
C	1.090729	-0.262744	-1.265517
C	-2.993988	0.719569	0.644401
C	-0.328448	-1.319558	2.144853
C	-0.145996	1.934338	0.818015
C	1.281920	-2.363769	0.558310
C	1.929625	-1.347273	-1.511612
C	1.053651	0.846739	-2.277227
C	2.024376	-2.392535	-0.611035
C	-1.308999	-2.481065	2.276082
C	1.214757	1.887806	1.491867
C	-2.040006	-2.442834	-2.015018
H	-2.040934	1.837412	-0.909291
H	-3.055992	0.121515	-2.058044
H	-1.330101	-0.069216	-2.295560
H	-3.982767	0.791361	0.187413
H	-2.924096	1.510800	1.388513
H	-2.934496	-0.236430	1.162353
H	0.401500	-1.382486	2.957098
H	-0.860653	-0.380706	2.293533
H	1.377205	-3.173681	1.272164
H	2.522135	-1.360261	-2.419040
H	0.418248	1.680639	-1.989617
H	2.055232	1.243657	-2.444164
H	0.697259	0.477980	-3.240861
H	2.686941	-3.224615	-0.813111
H	-0.805526	-3.445652	2.198971
H	-2.076731	-2.445999	1.503922
H	-1.808653	-2.449593	3.245190
H	1.193458	2.559264	2.346922
H	1.520670	0.900947	1.825426
H	-1.069796	-2.361757	-2.520598
H	-2.824227	-2.404257	-2.781307
H	-2.090074	-3.415381	-1.525499

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	1.791114
O2	C19	1.403357
O2	C8	1.403121
O3	C12	1.221430
N4	C6	1.429135
N4	C12	1.352143
N4	C5	1.481272
C5	C10	1.525279
C5	H20	1.093186
C5	C8	1.517985
C6	C9	1.400605
C6	C7	1.402420
C7	C13	1.390811
C7	C11	1.507023
C8	H21	1.099532
C8	H22	1.095636
C9	C14	1.393023
C9	C15	1.501960
C10	H25	1.088920
C10	H24	1.088409
C10	H23	1.091639
C11	H26	1.093858
C11	H27	1.089399
C11	C17	1.525713
C12	C18	1.519174
C13	H28	1.083801
C13	C16	1.385437
C14	C16	1.382964
C14	H29	1.083818
C15	H31	1.090218
C15	H30	1.087127
C15	H32	1.091599
C16	H33	1.082675
C17	H35	1.089437
C17	H36	1.090786
C17	H34	1.090807
C18	H38	1.085696
C18	H37	1.087395
C19	H41	1.089946
C19	H39	1.097038
C19	H40	1.097128

Solvation input


CPCM Dielectric	-0.02476869Eh
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	-1250.35311880	Eh
Nuclear Repulsion	1753.73472817	Eh
Electronic Energy	-3004.08784697	Eh
One Electron Energy	-5195.40747208	Eh
Two Electron Energy	2191.31962511	Eh
Potential Energy	-2496.38004634	Eh
Kinetic Energy	1246.02692754	Eh
Virial Ratio	2.00347199
Dispersion correction	-0.026536758	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.23885	17.24133	0.00248
y	-18.40398	16.35704	-2.04694
z	-2.88263	2.20387	-0.67876
μ [Debye]			5.48150

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.3531188	Eh
Final Single Point Energy	-1250.37965556
CPCM Dielectric	-0.02476869	Eh
Nuclear Repulsion	1753.73472817	Eh
Dispersion correction	-0.026536758	Eh

Report data

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