metolachlor_CONF33_water

Title:	metolachlor_CONF33_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367325
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_CONF33_water
Cl	1.641719	1.814940	2.303417
O	-2.044179	-0.705522	-2.206391
O	-0.743199	3.017732	0.315839
N	-0.551623	0.794554	-0.063869
C	-2.022010	0.681421	-0.228849
C	0.312868	-0.295354	-0.393811
C	0.514708	-1.337386	0.515869
C	-2.444290	-0.633001	-0.861323
C	0.927072	-0.288949	-1.655085
C	-2.764454	0.829739	1.097172
C	-0.121249	-1.334855	1.882060
C	-0.049782	2.011805	0.233115
C	1.321404	-2.404290	0.118465
C	1.727105	-1.367935	-2.007989
C	0.777658	0.867152	-2.598647
C	1.915108	-2.425301	-1.130738
C	0.756767	-1.897913	2.991386
C	1.432915	2.113621	0.545563
C	-2.103638	-2.014766	-2.719980
H	-2.335159	1.488753	-0.896812
H	-2.051449	-1.480433	-0.284893
H	-3.538347	-0.691205	-0.785625
H	-2.662425	-0.062310	1.714267
H	-3.826406	0.978441	0.900687
H	-2.419675	1.682648	1.676696
H	-0.404822	-0.317949	2.147768
H	-1.057014	-1.901620	1.839635
H	1.487685	-3.232235	0.795093
H	2.203769	-1.379676	-2.980404
H	1.109108	0.588807	-3.598071
H	-0.247984	1.223146	-2.674774
H	1.391234	1.717857	-2.289665
H	2.532999	-3.265201	-1.421162
H	1.709443	-1.370227	3.046526
H	0.966008	-2.959731	2.865323
H	0.258086	-1.782211	3.953855
H	2.070974	1.409740	0.021701
H	1.770216	3.126214	0.341392
H	-1.761783	-1.986349	-3.754002
H	-3.122594	-2.418507	-2.704827
H	-1.458264	-2.702174	-2.160565

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	1.795233
O2	C8	1.405189
O2	C19	1.407632
O3	C12	1.224565
N4	C12	1.349720
N4	C5	1.483932
N4	C6	1.429722
C5	H20	1.093628
C5	C10	1.526942
C5	C8	1.518568
C6	C7	1.397887
C6	C9	1.402890
C7	C13	1.395340
C7	C11	1.506959
C8	H22	1.098216
C8	H21	1.097605
C9	C15	1.499734
C9	C14	1.388814
C10	H23	1.089480
C10	H24	1.090165
C10	H25	1.087278
C11	H26	1.088629
C11	H27	1.094842
C11	C17	1.522679
C12	C18	1.518677
C13	H28	1.082113
C13	C16	1.383269
C14	C16	1.386700
C14	H29	1.083022
C15	H30	1.089120
C15	H32	1.093455
C15	H31	1.088333
C16	H33	1.082390
C17	H35	1.089555
C17	H36	1.090145
C17	H34	1.090452
C18	H38	1.086647
C18	H37	1.084896
C19	H40	1.096133
C19	H39	1.089437
C19	H41	1.096350

Solvation input


CPCM Dielectric	-0.03087444Eh
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	-1250.34499469	Eh
Nuclear Repulsion	1748.60836955	Eh
Electronic Energy	-2998.95336424	Eh
One Electron Energy	-5185.09399626	Eh
Two Electron Energy	2186.14063202	Eh
Potential Energy	-2496.36670458	Eh
Kinetic Energy	1246.02170989	Eh
Virial Ratio	2.00346967
Dispersion correction	-0.026066525	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.95748	11.07887	0.12139
y	-15.51985	13.05613	-2.46372
z	-6.80819	5.97087	-0.83733
μ [Debye]			6.62126

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.34499469	Eh
Final Single Point Energy	-1250.37106122
CPCM Dielectric	-0.03087444	Eh
Nuclear Repulsion	1748.60836955	Eh
Dispersion correction	-0.026066525	Eh

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