metolachlor_CONF149_water

Title:	metolachlor_CONF149_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367340
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_CONF149_water
Cl	1.834550	2.788565	2.214261
O	-2.327706	-1.509510	-1.212329
O	-0.612668	2.808793	0.636489
N	-0.514414	0.678265	-0.115610
C	-1.882127	0.801350	-0.679668
C	0.324557	-0.433155	-0.448545
C	0.340741	-1.565267	0.376587
C	-2.161786	-0.225526	-1.762141
C	1.119740	-0.358822	-1.597018
C	-2.969022	0.798842	0.389150
C	-0.477170	-1.675941	1.634592
C	0.018997	1.778353	0.462336
C	1.173062	-2.622726	0.028385
C	1.937702	-1.442730	-1.912377
C	1.150664	0.847982	-2.489828
C	1.966937	-2.566488	-1.107583
C	0.205589	-1.077064	2.860968
C	1.489123	1.698043	0.849078
C	-2.172685	-2.535466	-2.162281
H	-1.920727	1.766287	-1.193455
H	-3.075860	0.093347	-2.280900
H	-1.364979	-0.218959	-2.515198
H	-2.784158	1.547427	1.156044
H	-3.074915	-0.165223	0.882187
H	-3.926272	1.037777	-0.076533
H	-1.452326	-1.211084	1.506541
H	-0.667419	-2.734132	1.823088
H	1.193763	-3.505282	0.656471
H	2.554165	-1.396661	-2.802013
H	1.160080	0.547665	-3.537335
H	0.307802	1.520965	-2.348218
H	2.060376	1.428069	-2.319365
H	2.604559	-3.402126	-1.365664
H	-0.375090	-1.292069	3.758604
H	0.299871	0.006428	2.791545
H	1.203883	-1.491390	3.005314
H	1.816619	0.703436	1.133922
H	2.097332	2.024672	0.003965
H	-2.301207	-3.488863	-1.650981
H	-1.177058	-2.518897	-2.621028
H	-2.916669	-2.472397	-2.964728

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	1.781090
O2	C19	1.406779
O2	C8	1.406569
O3	C12	1.221121
N4	C12	1.352310
N4	C5	1.484571
N4	C6	1.431772
C5	H20	1.093879
C5	C10	1.524375
C5	C8	1.518035
C6	C9	1.398868
C6	C7	1.400993
C7	C13	1.390044
C7	C11	1.504594
C8	H22	1.096376
C8	H21	1.098327
C9	C15	1.501480
C9	C14	1.394048
C10	H25	1.090999
C10	H23	1.087511
C10	H24	1.087989
C11	H26	1.087850
C11	H27	1.091556
C11	C17	1.526044
C12	C18	1.522265
C13	H28	1.083432
C13	C16	1.387020
C14	C16	1.382527
C14	H29	1.083329
C15	H30	1.089748
C15	H31	1.087831
C15	H32	1.092307
C16	H33	1.082339
C17	H36	1.090455
C17	H35	1.089800
C17	H34	1.090489
C18	H38	1.091247
C18	H37	1.085188
C19	H40	1.096356
C19	H41	1.096089
C19	H39	1.089455

Solvation input


CPCM Dielectric	-0.03438203Eh
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	-1250.34514756	Eh
Nuclear Repulsion	1736.13472621	Eh
Electronic Energy	-2986.47987378	Eh
One Electron Energy	-5159.98654497	Eh
Two Electron Energy	2173.50667120	Eh
Potential Energy	-2496.37291885	Eh
Kinetic Energy	1246.02777129	Eh
Virial Ratio	2.00346491
Dispersion correction	-0.025957034	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.76394	12.18927	0.42532
y	-16.99453	14.61567	-2.37887
z	-10.83189	8.61005	-2.22184
μ [Debye]			8.34410

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.34514756	Eh
Final Single Point Energy	-1250.37110459
CPCM Dielectric	-0.03438203	Eh
Nuclear Repulsion	1736.13472621	Eh
Dispersion correction	-0.025957034	Eh

Report data

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