metolachlor_CONF75_water

Title:	metolachlor_CONF75_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367317
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_CONF75_water
Cl	1.723936	3.031450	1.178834
O	-3.701688	-1.026383	-0.668547
O	-1.211009	2.111456	0.768092
N	-0.343679	0.216837	-0.110739
C	-1.547623	-0.083590	-0.908077
C	0.808259	-0.592321	-0.362070
C	0.880288	-1.865138	0.222714
C	-2.828321	-0.094381	-0.068447
C	1.816914	-0.120385	-1.207797
C	-1.669847	0.790728	-2.148212
C	-0.186061	-2.398311	1.142801
C	-0.299301	1.299077	0.690127
C	1.999210	-2.647940	-0.033608
C	2.925677	-0.937024	-1.430955
C	1.779459	1.213493	-1.896641
C	3.020645	-2.187648	-0.851182
C	-0.079030	-1.867969	2.569527
C	0.926839	1.478424	1.569222
C	-4.968298	-1.039288	-0.052901
H	-1.399296	-1.112460	-1.241865
H	-2.610457	-0.387576	0.967710
H	-3.298082	0.894640	-0.040902
H	-1.732693	1.848986	-1.897945
H	-2.574470	0.522463	-2.694979
H	-0.827319	0.642223	-2.822350
H	-1.183619	-2.194043	0.751957
H	-0.095826	-3.485765	1.168446
H	2.069394	-3.630391	0.417343
H	3.718073	-0.579549	-2.077623
H	1.693452	1.076045	-2.975762
H	0.958351	1.853766	-1.589366
H	2.705951	1.759436	-1.719777
H	3.887665	-2.808114	-1.037125
H	-0.253081	-0.793826	2.627296
H	0.906332	-2.069222	2.991305
H	-0.819033	-2.349742	3.209328
H	0.587343	1.538171	2.602599
H	1.670588	0.692482	1.494305
H	-5.586439	-1.773772	-0.568277
H	-5.465320	-0.064389	-0.114421
H	-4.907569	-1.321221	1.004592

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	1.788758
O2	C8	1.411211
O2	C19	1.408363
O3	C12	1.223622
N4	C5	1.474953
N4	C12	1.347071
N4	C6	1.429988
C5	C10	1.522270
C5	C8	1.531431
C5	H20	1.091782
C6	C7	1.402577
C6	C9	1.398343
C7	C11	1.505966
C7	C13	1.389412
C8	H21	1.098658
C8	H22	1.095261
C9	C15	1.501712
C9	C14	1.395010
C10	H25	1.089206
C10	H23	1.089263
C10	H24	1.090533
C11	C17	1.525865
C11	H27	1.091493
C11	H26	1.090691
C12	C18	1.519340
C13	C16	1.386948
C13	H28	1.083279
C14	H29	1.083448
C14	C16	1.381744
C15	H32	1.089827
C15	H31	1.085627
C15	H30	1.091234
C16	H33	1.082255
C17	H35	1.090568
C17	H36	1.090438
C17	H34	1.089685
C18	H38	1.084657
C18	H37	1.089355
C19	H39	1.089577
C19	H41	1.096114
C19	H40	1.096013

Solvation input


CPCM Dielectric	-0.03090101Eh
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	-1250.34587666	Eh
Nuclear Repulsion	1700.34271571	Eh
Electronic Energy	-2950.68859238	Eh
One Electron Energy	-5088.24485788	Eh
Two Electron Energy	2137.55626550	Eh
Potential Energy	-2496.37012903	Eh
Kinetic Energy	1246.02425237	Eh
Virial Ratio	2.00346833
Dispersion correction	-0.024246228	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.89738	14.42940	0.53201
y	-15.56540	13.45485	-2.11055
z	-3.51230	3.56627	0.05396
μ [Debye]			5.53411

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.34587666	Eh
Final Single Point Energy	-1250.37012289
CPCM Dielectric	-0.03090101	Eh
Nuclear Repulsion	1700.34271571	Eh
Dispersion correction	-0.024246228	Eh

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