metolachlor_CONF22_water

Title:	metolachlor_CONF22_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367329
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_CONF22_water
Cl	1.992720	2.621602	0.893482
O	-2.905326	-1.249948	-0.225182
O	-1.300858	2.272553	1.155188
N	-0.502818	0.578861	-0.120751
C	-1.594163	0.660250	-1.112060
C	0.451739	-0.470568	-0.301116
C	0.450420	-1.589226	0.544568
C	-2.923073	0.104479	-0.604036
C	1.347860	-0.373019	-1.376538
C	-1.819804	2.053998	-1.695154
C	-0.454365	-1.741138	1.742995
C	-0.422330	1.461231	0.895728
C	1.349245	-2.619179	0.269943
C	2.229594	-1.422043	-1.607774
C	1.369518	0.817854	-2.286978
C	2.226790	-2.544673	-0.795945
C	0.302860	-1.968013	3.048631
C	0.860523	1.487506	1.708296
C	-2.725005	-2.156149	-1.289973
H	-1.259805	0.029103	-1.936038
H	-3.253029	0.667279	0.270415
H	-3.666359	0.268914	-1.396750
H	-0.885203	2.599847	-1.815852
H	-2.493409	2.662130	-1.094359
H	-2.265738	1.948854	-2.684256
H	-1.105216	-0.877114	1.859728
H	-1.116871	-2.593041	1.570869
H	1.354531	-3.498457	0.902477
H	2.925834	-1.352880	-2.434471
H	2.298007	0.844523	-2.855560
H	0.552015	0.788258	-3.010644
H	1.283318	1.756799	-1.742544
H	2.912937	-3.358234	-0.992278
H	0.975832	-1.139881	3.274465
H	0.896418	-2.881718	3.025818
H	-0.399624	-2.057149	3.877605
H	0.649617	1.884906	2.698194
H	1.375750	0.537501	1.803131
H	-1.716504	-2.126460	-1.715235
H	-3.441048	-1.977155	-2.100808
H	-2.892696	-3.159834	-0.900243

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	1.797767
O2	C8	1.406527
O2	C19	1.409786
O3	C12	1.223672
N4	C12	1.348438
N4	C5	1.476601
N4	C6	1.430039
C5	C10	1.527562
C5	C8	1.527407
C5	H20	1.090450
C6	C9	1.403240
C6	C7	1.402348
C7	C13	1.394313
C7	C11	1.509285
C8	H22	1.099049
C8	H21	1.090999
C9	C15	1.499183
C9	C14	1.389740
C10	H24	1.088358
C10	H25	1.090062
C10	H23	1.089035
C11	H26	1.088012
C11	H27	1.092831
C11	C17	1.526285
C12	C18	1.518772
C13	C16	1.382662
C13	H28	1.083170
C14	H29	1.083034
C14	C16	1.385414
C15	H30	1.089077
C15	H32	1.088787
C15	H31	1.092190
C16	H33	1.082232
C17	H36	1.090242
C17	H34	1.090731
C17	H35	1.089811
C18	H38	1.084879
C18	H37	1.087339
C19	H39	1.094899
C19	H40	1.096453
C19	H41	1.089676

Solvation input


CPCM Dielectric	-0.03178954Eh
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	-1250.34378437	Eh
Nuclear Repulsion	1739.80967874	Eh
Electronic Energy	-2990.15346310	Eh
One Electron Energy	-5167.36579270	Eh
Two Electron Energy	2177.21232959	Eh
Potential Energy	-2496.35994393	Eh
Kinetic Energy	1246.01615956	Eh
Virial Ratio	2.00347317
Dispersion correction	-0.025899494	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.08138	11.58252	0.50114
y	-14.30269	12.34505	-1.95764
z	-6.59495	5.25809	-1.33687
μ [Debye]			6.15867

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.34378437	Eh
Final Single Point Energy	-1250.36968386
CPCM Dielectric	-0.03178954	Eh
Nuclear Repulsion	1739.80967874	Eh
Dispersion correction	-0.025899494	Eh

Report data

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