metolachlor_CONF63_water

Title:	metolachlor_CONF63_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367320
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_CONF63_water
Cl	1.448532	2.912594	0.764936
O	-3.871143	0.335780	-0.975052
O	-1.444048	1.543251	1.826784
N	-0.466410	0.132678	0.353649
C	-1.789130	-0.364710	-0.075921
C	0.730431	-0.484974	-0.123279
C	1.309357	-1.522079	0.621483
C	-2.499086	0.657389	-0.966565
C	1.291435	-0.048889	-1.328491
C	-1.703254	-1.716032	-0.762588
C	0.732292	-2.003967	1.929663
C	-0.432261	1.065633	1.330265
C	2.485394	-2.096356	0.146174
C	2.461936	-0.657614	-1.771723
C	0.666596	1.022884	-2.168378
C	3.057556	-1.671215	-1.040646
C	0.543706	-3.516004	2.000805
C	0.922493	1.553865	1.810547
C	-4.611736	1.177358	-1.827040
H	-2.387319	-0.485177	0.831667
H	-2.348500	1.679202	-0.598231
H	-2.090784	0.618139	-1.984259
H	-1.130813	-1.675435	-1.689860
H	-2.710803	-2.047063	-1.011472
H	-1.267463	-2.478998	-0.119412
H	1.396184	-1.688438	2.740242
H	-0.226804	-1.526776	2.128619
H	2.963228	-2.883996	0.715307
H	2.911067	-0.324752	-2.699338
H	0.151145	1.778278	-1.580151
H	1.423265	1.525666	-2.769364
H	-0.059569	0.595337	-2.862505
H	3.973283	-2.127588	-1.393616
H	0.096741	-3.793643	2.955365
H	1.486237	-4.055804	1.914296
H	-0.117291	-3.871889	1.209961
H	0.813623	1.940492	2.820381
H	1.709944	0.807136	1.797196
H	-4.546552	2.228257	-1.523124
H	-5.655978	0.870400	-1.779087
H	-4.277318	1.104906	-2.868046

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	1.793367
O2	C8	1.409271
O2	C19	1.408054
O3	C12	1.224076
N4	C5	1.476995
N4	C12	1.351055
N4	C6	1.428770
C5	H20	1.093645
C5	C10	1.518209
C5	C8	1.530350
C6	C9	1.399082
C6	C7	1.401932
C7	C13	1.392399
C7	C11	1.508826
C8	H21	1.096562
C8	H22	1.097248
C9	C15	1.498176
C9	C14	1.391788
C10	H23	1.090491
C10	H25	1.088901
C10	H24	1.089348
C11	H26	1.094235
C11	C17	1.525412
C11	H27	1.089569
C12	C18	1.518025
C13	H28	1.082873
C13	C16	1.384433
C14	C16	1.384422
C14	H29	1.083044
C15	H31	1.089276
C15	H30	1.087346
C15	H32	1.091753
C16	H33	1.082322
C17	H34	1.089975
C17	H35	1.089602
C17	H36	1.090415
C18	H37	1.086783
C18	H38	1.085293
C19	H39	1.095903
C19	H41	1.095800
C19	H40	1.089479

Solvation input


CPCM Dielectric	-0.03281774Eh
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	-1250.34617741	Eh
Nuclear Repulsion	1704.69613672	Eh
Electronic Energy	-2955.04231413	Eh
One Electron Energy	-5096.98924364	Eh
Two Electron Energy	2141.94692951	Eh
Potential Energy	-2496.37416238	Eh
Kinetic Energy	1246.02798497	Eh
Virial Ratio	2.00346557
Dispersion correction	-0.024158612	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.47941	11.75424	1.27483
y	-18.05854	16.55182	-1.50672
z	-7.31731	6.28502	-1.03228
μ [Debye]			5.66143

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.34617741	Eh
Final Single Point Energy	-1250.37033603
CPCM Dielectric	-0.03281774	Eh
Nuclear Repulsion	1704.69613672	Eh
Dispersion correction	-0.024158612	Eh

Report data

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