metolachlor_CONF63_octanol

Title:	metolachlor_CONF63_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367371
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_CONF63_octanol
Cl	1.432557	2.979718	0.834991
O	-3.857404	0.333032	-1.015573
O	-1.410051	1.578407	1.845452
N	-0.471724	0.140792	0.372709
C	-1.806078	-0.342172	-0.037964
C	0.711089	-0.483103	-0.129311
C	1.279890	-1.546139	0.589161
C	-2.491566	0.662762	-0.966211
C	1.273790	-0.025942	-1.325757
C	-1.754235	-1.720284	-0.674283
C	0.714646	-2.020401	1.906041
C	-0.414173	1.083442	1.342257
C	2.434058	-2.138036	0.084821
C	2.426154	-0.650504	-1.795836
C	0.680455	1.092788	-2.128944
C	3.002131	-1.697967	-1.099252
C	0.603627	-3.535889	2.033524
C	0.955779	1.550473	1.804141
C	-4.579340	1.137374	-1.912472
H	-2.406878	-0.411901	0.873332
H	-2.356324	1.689490	-0.603331
H	-2.046786	0.611731	-1.968915
H	-1.177288	-1.732088	-1.600154
H	-2.769879	-2.032725	-0.915907
H	-1.341897	-2.471961	-0.001941
H	1.349806	-1.640613	2.713960
H	-0.269900	-1.586198	2.079223
H	2.903533	-2.949247	0.627379
H	2.877232	-0.302648	-2.717474
H	0.115486	1.800131	-1.527269
H	1.463963	1.649226	-2.643661
H	0.009347	0.705039	-2.898930
H	3.902256	-2.168586	-1.474254
H	0.128766	-3.797992	2.980048
H	1.575312	-4.030627	2.014285
H	-0.001792	-3.960980	1.230764
H	0.880643	1.867314	2.841762
H	1.749358	0.815112	1.714113
H	-4.529724	2.201520	-1.648729
H	-5.623811	0.825708	-1.877344
H	-4.223053	1.030139	-2.945185

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	1.791455
O2	C8	1.405942
O2	C19	1.404488
O3	C12	1.220643
N4	C5	1.477297
N4	C12	1.353486
N4	C6	1.428396
C5	C10	1.518809
C5	H20	1.093747
C5	C8	1.530173
C6	C9	1.398968
C6	C7	1.403489
C7	C11	1.509503
C7	C13	1.391691
C8	H22	1.098111
C8	H21	1.097334
C9	C14	1.392478
C9	C15	1.499571
C10	H25	1.089534
C10	H23	1.090983
C10	H24	1.089740
C11	H26	1.095628
C11	C17	1.524887
C11	H27	1.089888
C12	C18	1.519284
C13	H28	1.082977
C13	C16	1.385062
C14	H29	1.083463
C14	C16	1.383531
C15	H30	1.086985
C15	H31	1.090157
C15	H32	1.092526
C16	H33	1.082744
C17	H34	1.090916
C17	H35	1.090554
C17	H36	1.091631
C18	H37	1.087516
C18	H38	1.085647
C19	H39	1.097465
C19	H41	1.097696
C19	H40	1.090545

Solvation input


CPCM Dielectric	-0.02643226Eh
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	-1250.35517733	Eh
Nuclear Repulsion	1701.50947759	Eh
Electronic Energy	-2951.86465492	Eh
One Electron Energy	-5090.53276373	Eh
Two Electron Energy	2138.66810881	Eh
Potential Energy	-2496.36302057	Eh
Kinetic Energy	1246.00784324	Eh
Virial Ratio	2.00348901
Dispersion correction	-0.024067137	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.27028	11.44120	1.17092
y	-18.39783	16.90647	-1.49136
z	-7.49111	6.49622	-0.99489
μ [Debye]			5.44266

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.35517733	Eh
Final Single Point Energy	-1250.37924447
CPCM Dielectric	-0.02643226	Eh
Nuclear Repulsion	1701.50947759	Eh
Dispersion correction	-0.024067137	Eh

Report data

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