metolachlor_CONF163_water

Title:	metolachlor_CONF163_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367333
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_CONF163_water
Cl	1.168372	2.802371	0.680426
O	-2.692562	1.446159	-1.003734
O	-1.691076	1.339633	1.795077
N	-0.631275	-0.044898	0.344037
C	-1.908417	-0.652330	-0.086356
C	0.605517	-0.586463	-0.128401
C	1.244615	-1.581767	0.631406
C	-2.547478	0.072956	-1.263801
C	1.149986	-0.129971	-1.333751
C	-1.765664	-2.120935	-0.454472
C	0.724122	-2.034611	1.974569
C	-0.657591	0.908856	1.301425
C	2.435484	-2.116116	0.150903
C	2.341901	-0.699217	-1.778677
C	0.529631	0.946394	-2.176030
C	2.978175	-1.685721	-1.048952
C	0.750571	-3.544319	2.185697
C	0.669105	1.475893	1.778412
C	-3.225696	2.141566	-2.106153
H	-2.584223	-0.587705	0.767740
H	-1.952426	-0.091472	-2.171376
H	-3.527472	-0.391001	-1.443786
H	-1.131705	-2.273009	-1.327973
H	-2.753591	-2.516718	-0.690651
H	-1.372218	-2.715399	0.367358
H	1.326124	-1.556452	2.754436
H	-0.293484	-1.680136	2.133961
H	2.954548	-2.872857	0.725061
H	2.774982	-0.351772	-2.708845
H	-0.189333	1.554750	-1.636861
H	1.302812	1.610753	-2.561536
H	0.022878	0.516274	-3.041655
H	3.905870	-2.113066	-1.407022
H	0.180352	-4.064997	1.415334
H	0.307989	-3.793087	3.150336
H	1.762086	-3.949114	2.181984
H	0.524815	1.906593	2.765505
H	1.484348	0.760186	1.818186
H	-3.279614	3.197490	-1.844346
H	-4.234518	1.796371	-2.359576
H	-2.599348	2.038015	-2.999607

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	1.792871
O2	C8	1.405123
O2	C19	1.408244
O3	C12	1.223664
N4	C5	1.478277
N4	C12	1.351640
N4	C6	1.430435
C5	C8	1.523422
C5	H20	1.091041
C5	C10	1.520753
C6	C9	1.399178
C6	C7	1.405839
C7	C11	1.509989
C7	C13	1.390892
C8	H21	1.097641
C8	H22	1.099108
C9	C14	1.393794
C9	C15	1.500945
C10	H23	1.089970
C10	H24	1.090149
C10	H25	1.087930
C11	H26	1.095096
C11	C17	1.524629
C11	H27	1.089303
C12	C18	1.519595
C13	H28	1.082470
C13	C16	1.385426
C14	H29	1.083277
C14	C16	1.382220
C15	H31	1.089861
C15	H32	1.091379
C15	H30	1.085223
C16	H33	1.082338
C17	H34	1.090740
C17	H35	1.090088
C17	H36	1.089512
C18	H37	1.086589
C18	H38	1.085560
C19	H39	1.089232
C19	H41	1.096036
C19	H40	1.095949

Solvation input


CPCM Dielectric	-0.03945406Eh
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	-1250.34536123	Eh
Nuclear Repulsion	1732.79360227	Eh
Electronic Energy	-2983.13896350	Eh
One Electron Energy	-5154.00737202	Eh
Two Electron Energy	2170.86840853	Eh
Potential Energy	-2496.36930740	Eh
Kinetic Energy	1246.02394618	Eh
Virial Ratio	2.00346816
Dispersion correction	-0.024852412	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.20749	9.08158	0.87409
y	-19.16604	16.88897	-2.27707
z	-7.12311	5.90416	-1.21895
μ [Debye]			6.93074

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.34536123	Eh
Final Single Point Energy	-1250.37021364
CPCM Dielectric	-0.03945406	Eh
Nuclear Repulsion	1732.79360227	Eh
Dispersion correction	-0.024852412	Eh

Report data

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