metolachlor_CONF112_water

Title:	metolachlor_CONF112_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367352
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_CONF112_water
Cl	1.684435	1.718619	2.411617
O	-3.454997	-0.597623	-1.623191
O	-0.751067	2.947960	0.478983
N	-0.415818	0.783295	-0.086980
C	-1.855561	0.623613	-0.386261
C	0.513747	-0.261093	-0.388645
C	0.732339	-1.299342	0.523057
C	-2.089343	-0.590222	-1.281825
C	1.171297	-0.214614	-1.626157
C	-2.704221	0.543499	0.879328
C	0.012906	-1.366259	1.845423
C	0.004378	1.995622	0.331283
C	1.627032	-2.305497	0.159606
C	2.054303	-1.238105	-1.947659
C	0.970909	0.928850	-2.575997
C	2.277718	-2.279855	-1.061561
C	0.843036	-1.920714	2.995570
C	1.471348	2.158888	0.685537
C	-3.789725	-1.684726	-2.454151
H	-2.155274	1.506400	-0.957401
H	-1.474781	-0.533080	-2.189271
H	-1.818870	-1.519274	-0.760584
H	-2.613126	-0.430127	1.360152
H	-3.754754	0.700159	0.638322
H	-2.426188	1.305972	1.604090
H	-0.344719	-0.375217	2.118899
H	-0.884958	-1.980173	1.721500
H	1.815895	-3.126327	0.838857
H	2.567955	-1.217011	-2.900735
H	-0.076995	1.206588	-2.690578
H	1.503108	1.823321	-2.240818
H	1.358071	0.678606	-3.562682
H	2.964667	-3.074178	-1.323454
H	1.768952	-1.359225	3.122790
H	1.101707	-2.970622	2.860672
H	0.280894	-1.847517	3.926694
H	2.158575	1.549907	0.107202
H	1.742841	3.205554	0.578936
H	-3.243528	-1.658319	-3.403911
H	-4.856167	-1.627076	-2.669086
H	-3.585486	-2.647559	-1.972558

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	1.794044
O2	C8	1.407692
O2	C19	1.408663
O3	C12	1.224524
N4	C12	1.349535
N4	C5	1.479164
N4	C6	1.430328
C5	H20	1.093317
C5	C10	1.525896
C5	C8	1.526461
C6	C9	1.402130
C6	C7	1.398908
C7	C11	1.506889
C7	C13	1.394604
C8	H22	1.099084
C8	H21	1.097456
C9	C15	1.499954
C9	C14	1.389459
C10	H25	1.088093
C10	H24	1.089149
C10	H23	1.089696
C11	C17	1.522949
C11	H26	1.088508
C11	H27	1.094718
C12	C18	1.517944
C13	H28	1.082041
C13	C16	1.383943
C14	H29	1.082884
C14	C16	1.385759
C15	H32	1.089066
C15	H31	1.093462
C15	H30	1.090124
C16	H33	1.082329
C17	H35	1.089686
C17	H36	1.090116
C17	H34	1.090310
C18	H38	1.086546
C18	H37	1.085177
C19	H41	1.095761
C19	H40	1.089412
C19	H39	1.095935

Solvation input


CPCM Dielectric	-0.03271231Eh
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	-1250.34528340	Eh
Nuclear Repulsion	1716.58122334	Eh
Electronic Energy	-2966.92650674	Eh
One Electron Energy	-5120.56480340	Eh
Two Electron Energy	2153.63829666	Eh
Potential Energy	-2496.36018533	Eh
Kinetic Energy	1246.01490193	Eh
Virial Ratio	2.00347538
Dispersion correction	-0.024431099	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.09822	12.10555	1.00732
y	-14.84606	12.57233	-2.27373
z	-9.26532	7.65337	-1.61195
μ [Debye]			7.53287

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.3452834	Eh
Final Single Point Energy	-1250.3697145
CPCM Dielectric	-0.03271231	Eh
Nuclear Repulsion	1716.58122334	Eh
Dispersion correction	-0.024431099	Eh

Report data

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