metolachlor_CONF87_octanol

Title:	metolachlor_CONF87_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367362
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_CONF87_octanol
Cl	1.304941	2.533255	2.609938
O	-2.765241	0.262238	-2.131058
O	-1.286424	1.681166	1.594638
N	-0.566119	0.120107	0.128233
C	-1.941822	-0.427680	0.032491
C	0.541133	-0.575682	-0.448509
C	1.124190	-1.632616	0.260504
C	-2.893721	0.474911	-0.748803
C	1.026051	-0.184305	-1.703501
C	-1.978851	-1.850914	-0.503173
C	0.699324	-2.020105	1.653834
C	-0.377608	1.168694	0.966034
C	2.177744	-2.326205	-0.330692
C	2.087611	-0.896398	-2.252542
C	0.451609	0.983734	-2.447075
C	2.653328	-1.967623	-1.579095
C	1.714164	-1.594189	2.712871
C	1.033818	1.733991	1.043095
C	-3.602946	1.096740	-2.888559
H	-2.333550	-0.453991	1.052420
H	-3.915407	0.232334	-0.421358
H	-2.727992	1.529778	-0.500986
H	-1.551812	-1.953984	-1.499226
H	-3.020850	-2.170106	-0.555787
H	-1.470028	-2.548921	0.158776
H	-0.272455	-1.597333	1.906857
H	0.579489	-3.105635	1.695787
H	2.630035	-3.155566	0.200791
H	2.473643	-0.606868	-3.222334
H	-0.605563	0.845252	-2.665334
H	0.541401	1.914234	-1.883388
H	0.972647	1.129236	-3.392752
H	3.471714	-2.517276	-2.026683
H	1.395646	-1.928379	3.701187
H	1.824657	-0.509954	2.755163
H	2.699010	-2.022200	2.521281
H	1.814759	0.991622	0.912752
H	1.152776	2.486520	0.261744
H	-3.384244	2.159400	-2.727936
H	-4.663265	0.932269	-2.659873
H	-3.441268	0.869063	-3.942175

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	1.779699
O2	C8	1.404409
O2	C19	1.404262
O3	C12	1.218079
N4	C6	1.429252
N4	C5	1.483845
N4	C12	1.355353
C5	C8	1.526828
C5	H20	1.092885
C5	C10	1.521152
C6	C9	1.401187
C6	C7	1.399916
C7	C11	1.507325
C7	C13	1.393038
C8	H22	1.096186
C8	H21	1.099957
C9	C14	1.391198
C9	C15	1.499067
C10	H23	1.088626
C10	H24	1.091061
C10	H25	1.088251
C11	C17	1.527372
C11	H27	1.092930
C11	H26	1.089546
C12	C18	1.522374
C13	H28	1.083919
C13	C16	1.383210
C14	H29	1.083210
C14	C16	1.386034
C15	H30	1.088314
C15	H31	1.091621
C15	H32	1.089475
C16	H33	1.082686
C17	H36	1.090790
C17	H34	1.090828
C17	H35	1.090671
C18	H38	1.091311
C18	H37	1.085343
C19	H40	1.097098
C19	H39	1.096757
C19	H41	1.089992

Solvation input


CPCM Dielectric	-0.02572583Eh
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	-1250.35516894	Eh
Nuclear Repulsion	1706.58485546	Eh
Electronic Energy	-2956.94002440	Eh
One Electron Energy	-5100.87017658	Eh
Two Electron Energy	2143.93015218	Eh
Potential Energy	-2496.36970193	Eh
Kinetic Energy	1246.01453299	Eh
Virial Ratio	2.00348362
Dispersion correction	-0.024295873	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.03960	9.31216	0.27256
y	-13.40481	12.13152	-1.27329
z	-13.23431	11.57655	-1.65776
μ [Debye]			5.35814

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.35516894	Eh
Final Single Point Energy	-1250.37946481
CPCM Dielectric	-0.02572583	Eh
Nuclear Repulsion	1706.58485546	Eh
Dispersion correction	-0.024295873	Eh

Report data

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