metolachlor_CONF56_octanol

Title:	metolachlor_CONF56_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367373
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_CONF56_octanol
Cl	1.380868	1.810421	2.616711
O	-2.311679	-1.346107	-1.099885
O	-0.591605	3.115749	0.397012
N	-0.478366	0.938878	-0.209834
C	-1.879572	0.990534	-0.691775
C	0.336814	-0.210134	-0.453439
C	0.348523	-1.276170	0.451713
C	-2.194270	-0.089376	-1.712436
C	1.111011	-0.229177	-1.621835
C	-2.887185	0.991061	0.452130
C	-0.453506	-1.257481	1.726512
C	0.040785	2.074542	0.306726
C	1.124274	-2.390074	0.135516
C	1.870536	-1.360431	-1.899170
C	1.184383	0.959387	-2.535279
C	1.869830	-2.438769	-1.029832
C	0.277298	-1.819915	2.939667
C	1.462894	2.030512	0.837462
C	-2.178177	-2.415156	-1.998996
H	-1.985708	1.933360	-1.235010
H	-3.137920	0.193333	-2.200253
H	-1.435785	-0.104660	-2.504672
H	-2.902602	0.049615	0.997230
H	-3.888231	1.160605	0.051215
H	-2.684507	1.789131	1.163856
H	-0.766380	-0.238913	1.950268
H	-1.375796	-1.824407	1.569142
H	1.146008	-3.237249	0.809178
H	2.470221	-1.390975	-2.800862
H	1.809672	1.748005	-2.106779
H	1.631876	0.684713	-3.489810
H	0.212252	1.406468	-2.743010
H	2.460111	-3.317583	-1.256893
H	1.224605	-1.307291	3.109340
H	0.484283	-2.886466	2.849880
H	-0.332903	-1.688711	3.834154
H	2.086889	1.236191	0.441624
H	1.938252	2.990086	0.647772
H	-2.967434	-2.421110	-2.761160
H	-2.247467	-3.342951	-1.431066
H	-1.211035	-2.399136	-2.516305

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	1.794685
O2	C8	1.402988
O2	C19	1.403242
O3	C12	1.221548
N4	C12	1.351327
N4	C5	1.482671
N4	C6	1.429717
C5	C8	1.518878
C5	H20	1.093293
C5	C10	1.524402
C6	C9	1.401746
C6	C7	1.398524
C7	C13	1.393755
C7	C11	1.506225
C8	H21	1.099257
C8	H22	1.096892
C9	C15	1.500816
C9	C14	1.390514
C10	H24	1.091591
C10	H25	1.088369
C10	H23	1.087976
C11	H26	1.088778
C11	H27	1.093979
C11	C17	1.523861
C12	C18	1.518556
C13	C16	1.384291
C13	H28	1.082589
C14	H29	1.083330
C14	C16	1.385122
C15	H31	1.089415
C15	H32	1.089987
C15	H30	1.093854
C16	H33	1.082729
C17	H35	1.090154
C17	H34	1.090396
C17	H36	1.090718
C18	H38	1.087534
C18	H37	1.084898
C19	H41	1.096918
C19	H39	1.097204
C19	H40	1.090023

Solvation input


CPCM Dielectric	-0.02559469Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1250.35373552	Eh
Nuclear Repulsion	1750.13015548	Eh
Electronic Energy	-3000.48389100	Eh
One Electron Energy	-5188.15359540	Eh
Two Electron Energy	2187.66970440	Eh
Potential Energy	-2496.37833292	Eh
Kinetic Energy	1246.02459740	Eh
Virial Ratio	2.00347436
Dispersion correction	-0.026338959	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.87644	10.37382	0.49738
y	-13.86248	12.12873	-1.73375
z	-11.33749	9.32933	-2.00816
μ [Debye]			6.86096

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.35373552	Eh
Final Single Point Energy	-1250.38007448
CPCM Dielectric	-0.02559469	Eh
Nuclear Repulsion	1750.13015548	Eh
Dispersion correction	-0.026338959	Eh

Report data

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