metolachlor_CONF92_octanol

Title:	metolachlor_CONF92_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367359
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_CONF92_octanol
Cl	1.212168	3.122959	2.156900
O	-3.536713	-1.053219	-0.506700
O	-1.027449	2.231906	0.577267
N	-0.182183	0.323349	-0.288369
C	-1.439329	-0.060775	-0.955224
C	0.949632	-0.528508	-0.480231
C	1.108676	-1.650442	0.346293
C	-2.637052	-0.092867	-0.001360
C	1.865453	-0.246584	-1.502100
C	-1.728761	0.758718	-2.205761
C	0.168643	-1.975708	1.476012
C	-0.098240	1.459012	0.439253
C	2.186691	-2.498612	0.114678
C	2.932223	-1.120856	-1.696873
C	1.767442	0.959123	-2.391505
C	3.090316	-2.242706	-0.903345
C	-0.831133	-3.074106	1.122031
C	1.256766	1.699136	1.095252
C	-4.718016	-1.130656	0.248990
H	-1.273065	-1.094087	-1.266057
H	-2.318749	-0.363853	1.014345
H	-3.124506	0.886640	0.059023
H	-1.814432	1.822632	-1.987620
H	-2.672188	0.431898	-2.644427
H	-0.956741	0.620910	-2.961382
H	0.762230	-2.306463	2.331294
H	-0.366774	-1.084970	1.805253
H	2.322626	-3.365459	0.750852
H	3.647667	-0.910217	-2.483060
H	1.037360	1.691779	-2.057921
H	2.733278	1.461587	-2.455030
H	1.495154	0.669695	-3.408197
H	3.925507	-2.911223	-1.069377
H	-1.476787	-2.790050	0.291270
H	-1.471610	-3.298587	1.975911
H	-0.320475	-3.996400	0.841759
H	1.559767	0.842364	1.696009
H	2.028495	1.870121	0.345198
H	-4.523243	-1.406564	1.292730
H	-5.351889	-1.898962	-0.193972
H	-5.272910	-0.184669	0.249366

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	1.776614
O2	C19	1.404472
O2	C8	1.409622
O3	C12	1.216488
N4	C12	1.351374
N4	C6	1.429502
N4	C5	1.473996
C5	C8	1.531479
C5	C10	1.522886
C5	H20	1.091785
C6	C9	1.400866
C6	C7	1.402559
C7	C13	1.391098
C7	C11	1.505233
C8	H21	1.098366
C8	H22	1.095761
C9	C15	1.501458
C9	C14	1.392942
C10	H25	1.089022
C10	H23	1.089421
C10	H24	1.090547
C11	H26	1.092361
C11	C17	1.526870
C11	H27	1.090177
C12	C18	1.524479
C13	H28	1.083799
C13	C16	1.385062
C14	C16	1.383195
C14	H29	1.083660
C15	H31	1.090571
C15	H30	1.086776
C15	H32	1.091591
C16	H33	1.082601
C17	H36	1.090848
C17	H35	1.090740
C17	H34	1.089826
C18	H38	1.089671
C18	H37	1.089393
C19	H40	1.090094
C19	H39	1.097021
C19	H41	1.096722

Solvation input


CPCM Dielectric	-0.02651399Eh
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	-1250.35692994	Eh
Nuclear Repulsion	1686.14216852	Eh
Electronic Energy	-2936.49909847	Eh
One Electron Energy	-5059.63044874	Eh
Two Electron Energy	2123.13135028	Eh
Potential Energy	-2496.37664749	Eh
Kinetic Energy	1246.01971755	Eh
Virial Ratio	2.00348085
Dispersion correction	-0.023693239	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.58359	13.50602	0.92243
y	-18.64936	16.68796	-1.96140
z	-10.42151	9.76183	-0.65968
μ [Debye]			5.75881

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.35692994	Eh
Final Single Point Energy	-1250.38062318
CPCM Dielectric	-0.02651399	Eh
Nuclear Repulsion	1686.14216852	Eh
Dispersion correction	-0.023693239	Eh

Report data

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