metolachlor_CONF1_water

Title:	metolachlor_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367356
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_CONF1_water
Cl	1.327225	1.520900	2.437224
O	-3.581425	-0.898359	-0.396312
O	-1.155856	2.546488	0.251882
N	-0.240807	0.560185	-0.321044
C	-1.481159	0.039444	-0.926579
C	0.923585	-0.257888	-0.460970
C	1.104713	-1.334284	0.417826
C	-2.695173	0.126260	0.000699
C	1.830355	-0.004848	-1.498569
C	-1.755017	0.636538	-2.300073
C	0.147818	-1.655342	1.534407
C	-0.190321	1.794443	0.213775
C	2.213944	-2.155005	0.239461
C	2.927929	-0.850747	-1.638616
C	1.695116	1.139821	-2.461215
C	3.119496	-1.920122	-0.781892
C	-0.722752	-2.872858	1.234117
C	1.127521	2.254420	0.814354
C	-4.786092	-0.872916	0.331973
H	-1.285412	-1.025273	-1.062111
H	-2.395408	-0.011322	1.048313
H	-3.191679	1.099159	-0.075831
H	-0.947910	0.410842	-2.995696
H	-1.886490	1.717085	-2.259154
H	-2.666931	0.203692	-2.712241
H	0.728353	-1.852969	2.438183
H	-0.483947	-0.799339	1.763775
H	2.370021	-2.985002	0.918268
H	3.639175	-0.660558	-2.433368
H	1.472836	0.773419	-3.464702
H	0.915760	1.849908	-2.198998
H	2.633414	1.691393	-2.526967
H	3.979095	-2.565965	-0.905505
H	-1.333047	-2.727689	0.342097
H	-1.397581	-3.074084	2.067353
H	-0.115363	-3.765591	1.077381
H	2.003603	1.998007	0.224087
H	1.091601	3.333062	0.943877
H	-5.411010	-1.692029	-0.022538
H	-5.332391	0.066453	0.189657
H	-4.618468	-1.006985	1.406880

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	1.792105
O2	C19	1.407931
O2	C8	1.411703
O3	C12	1.224452
N4	C12	1.346095
N4	C5	1.475235
N4	C6	1.429906
C5	C10	1.522500
C5	C8	1.530102
C5	H20	1.091012
C6	C9	1.401026
C6	C7	1.401327
C7	C11	1.505151
C7	C13	1.391327
C8	H22	1.094946
C8	H21	1.098309
C9	C15	1.501747
C9	C14	1.392777
C10	H23	1.089152
C10	H24	1.089285
C10	H25	1.090333
C11	H26	1.092194
C11	C17	1.526569
C11	H27	1.088337
C12	C18	1.519533
C13	C16	1.385047
C13	H28	1.083528
C14	C16	1.383559
C14	H29	1.083362
C15	H32	1.090394
C15	H31	1.086452
C15	H30	1.091167
C16	H33	1.082268
C17	H35	1.090948
C17	H34	1.090520
C17	H36	1.091082
C18	H38	1.086984
C18	H37	1.087052
C19	H39	1.089563
C19	H41	1.096128
C19	H40	1.095952

Solvation input


CPCM Dielectric	-0.02905425Eh
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	-1250.34549421	Eh
Nuclear Repulsion	1716.08031746	Eh
Electronic Energy	-2966.42581167	Eh
One Electron Energy	-5119.99501415	Eh
Two Electron Energy	2153.56920248	Eh
Potential Energy	-2496.37184184	Eh
Kinetic Energy	1246.02634763	Eh
Virial Ratio	2.00346634
Dispersion correction	-0.024611037	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.13199	14.08380	0.95181
y	-11.00959	10.09727	-0.91232
z	-11.53875	10.73841	-0.80034
μ [Debye]			3.92032

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.34549421	Eh
Final Single Point Energy	-1250.37010525
CPCM Dielectric	-0.02905425	Eh
Nuclear Repulsion	1716.08031746	Eh
Dispersion correction	-0.024611037	Eh

Report data

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