metolachlor_CONF77_octanol

Title:	metolachlor_CONF77_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367366
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_CONF77_octanol
Cl	1.119079	1.572823	2.883278
O	-3.732986	0.381387	-1.888447
O	-1.482624	1.836001	1.136477
N	-0.466597	0.255442	-0.122237
C	-1.780986	-0.263002	-0.557130
C	0.734346	-0.415184	-0.510451
C	1.215633	-1.471163	0.276267
C	-2.381561	0.666675	-1.625018
C	1.393666	-0.015936	-1.680657
C	-1.718463	-1.688246	-1.075432
C	0.547044	-1.900847	1.559608
C	-0.460644	1.317415	0.715402
C	2.351367	-2.149800	-0.160521
C	2.530048	-0.715914	-2.073287
C	0.926344	1.140462	-2.514025
C	2.998684	-1.784189	-1.327673
C	1.513533	-2.153699	2.711432
C	0.883656	1.884350	1.135083
C	-4.627350	0.874254	-0.918616
H	-2.423172	-0.255400	0.326921
H	-2.260150	1.718027	-1.338697
H	-1.847888	0.520161	-2.566673
H	-2.722850	-1.991461	-1.371347
H	-1.386306	-2.395684	-0.317720
H	-1.075384	-1.789427	-1.950609
H	-0.186871	-1.159784	1.873983
H	-0.021963	-2.816928	1.373152
H	2.736196	-2.979205	0.419187
H	3.051903	-0.414764	-2.973737
H	0.444686	1.922537	-1.928976
H	1.766470	1.592031	-3.041312
H	0.211832	0.819303	-3.274742
H	3.878947	-2.325349	-1.650806
H	2.162506	-3.010293	2.529286
H	0.956758	-2.363251	3.625518
H	2.146218	-1.286753	2.900841
H	1.743600	1.482602	0.609690
H	0.858941	2.963919	0.996729
H	-5.638975	0.714349	-1.292823
H	-4.492313	1.948275	-0.745313
H	-4.543051	0.363079	0.046159

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	1.791273
O2	C8	1.406106
O2	C19	1.408324
O3	C12	1.220934
N4	C5	1.478355
N4	C12	1.352576
N4	C6	1.429235
C5	C10	1.517849
C5	H20	1.092706
C5	C8	1.537977
C6	C9	1.401244
C6	C7	1.402018
C7	C11	1.509504
C7	C13	1.393278
C8	H22	1.092240
C8	H21	1.096386
C9	C14	1.391219
C9	C15	1.500049
C10	H25	1.090744
C10	H24	1.088542
C10	H23	1.090091
C11	C17	1.524708
C11	H26	1.089329
C11	H27	1.094413
C12	C18	1.518121
C13	H28	1.082621
C13	C16	1.383812
C14	H29	1.083436
C14	C16	1.384475
C15	H30	1.088999
C15	H31	1.089843
C15	H32	1.091953
C16	H33	1.082650
C17	H36	1.089845
C17	H35	1.090625
C17	H34	1.089998
C18	H38	1.088679
C18	H37	1.084870
C19	H39	1.090406
C19	H40	1.096262
C19	H41	1.095079

Solvation input


CPCM Dielectric	-0.02647736Eh
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	-1250.35320427	Eh
Nuclear Repulsion	1704.83357933	Eh
Electronic Energy	-2955.18678359	Eh
One Electron Energy	-5097.01459459	Eh
Two Electron Energy	2141.82781100	Eh
Potential Energy	-2496.36456829	Eh
Kinetic Energy	1246.01136402	Eh
Virial Ratio	2.00348459
Dispersion correction	-0.024618832	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.30452	8.53739	1.23286
y	-10.67743	9.82142	-0.85601
z	-11.70274	10.43029	-1.27245
μ [Debye]			5.00149

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.35320427	Eh
Final Single Point Energy	-1250.3778231
CPCM Dielectric	-0.02647736	Eh
Nuclear Repulsion	1704.83357933	Eh
Dispersion correction	-0.024618832	Eh

Report data

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