metolachlor_CONF7_water

Title:	metolachlor_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367319
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_CONF7_water
Cl	1.155394	2.868928	1.152813
O	-3.688496	0.570072	-1.630359
O	-1.592988	1.208161	1.637752
N	-0.478424	-0.038691	0.116031
C	-1.753895	-0.430895	-0.518871
C	0.748934	-0.643422	-0.294748
C	1.174018	-1.812844	0.346800
C	-2.315349	0.732981	-1.353766
C	1.485412	-0.072288	-1.338056
C	-1.622249	-1.679263	-1.372073
C	0.407570	-2.456655	1.473083
C	-0.536672	0.787147	1.181881
C	2.370412	-2.394585	-0.063408
C	2.680118	-0.681282	-1.711879
C	1.020271	1.141242	-2.084481
C	3.121023	-1.833714	-1.082397
C	1.076042	-2.263015	2.831660
C	0.769056	1.243135	1.807148
C	-4.533669	0.952741	-0.566191
H	-2.450647	-0.655471	0.292810
H	-2.135872	1.696024	-0.862463
H	-1.804940	0.761998	-2.318826
H	-0.928864	-1.543820	-2.202888
H	-2.599660	-1.911882	-1.794689
H	-1.308388	-2.547946	-0.794934
H	-0.615651	-2.084366	1.519203
H	0.331957	-3.527100	1.268289
H	2.711639	-3.300737	0.423120
H	3.266872	-0.244922	-2.510927
H	1.870124	1.692716	-2.485135
H	0.396938	0.853876	-2.934067
H	0.438625	1.825370	-1.471576
H	4.050070	-2.296435	-1.389419
H	1.123502	-1.210945	3.113864
H	2.093896	-2.654396	2.834441
H	0.518145	-2.786626	3.608454
H	0.630259	1.347167	2.880474
H	1.624729	0.605235	1.615635
H	-5.561836	0.875382	-0.918460
H	-4.352795	1.988006	-0.257319
H	-4.430927	0.312126	0.315080

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	1.794607
O2	C8	1.410169
O2	C19	1.411810
O3	C12	1.225102
N4	C5	1.477752
N4	C12	1.349606
N4	C6	1.428582
C5	C10	1.517797
C5	H20	1.093034
C5	C8	1.538469
C6	C9	1.398959
C6	C7	1.399939
C7	C11	1.506801
C7	C13	1.392139
C8	H21	1.095921
C8	H22	1.092108
C9	C15	1.498720
C9	C14	1.392099
C10	H23	1.090588
C10	H25	1.089132
C10	H24	1.089976
C11	C17	1.526461
C11	H26	1.089820
C11	H27	1.092479
C12	C18	1.517831
C13	H28	1.083631
C13	C16	1.384316
C14	C16	1.385187
C14	H29	1.083129
C15	H30	1.089448
C15	H32	1.087196
C15	H31	1.092209
C16	H33	1.082359
C17	H34	1.090295
C17	H36	1.090333
C17	H35	1.090511
C18	H37	1.087252
C18	H38	1.084329
C19	H40	1.095395
C19	H39	1.089589
C19	H41	1.094341

Solvation input


CPCM Dielectric	-0.03196174Eh
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	-1250.34605832	Eh
Nuclear Repulsion	1713.56504678	Eh
Electronic Energy	-2963.91110510	Eh
One Electron Energy	-5114.45336681	Eh
Two Electron Energy	2150.54226171	Eh
Potential Energy	-2496.36930374	Eh
Kinetic Energy	1246.02324542	Eh
Virial Ratio	2.00346929
Dispersion correction	-0.025058890	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.75863	9.14897	1.39033
y	-16.09020	14.27765	-1.81255
z	-4.00259	3.77029	-0.23230
μ [Debye]			5.83635

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.34605832	Eh
Final Single Point Energy	-1250.37111721
CPCM Dielectric	-0.03196174	Eh
Nuclear Repulsion	1713.56504678	Eh
Dispersion correction	-0.025058890	Eh

Report data

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