metolachlor_CONF116_water

Title:	metolachlor_CONF116_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367351
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_CONF116_water
Cl	0.666957	2.807884	2.410509
O	-2.807289	-0.540563	0.627310
O	-1.194442	2.120774	0.323560
N	-0.259297	0.188540	-0.413970
C	-1.374559	-0.213945	-1.293257
C	0.945046	-0.577150	-0.531894
C	1.092327	-1.757404	0.211632
C	-2.767368	-0.058416	-0.690282
C	1.953690	-0.142431	-1.403106
C	-1.343998	0.475038	-2.650932
C	0.071893	-2.227192	1.211399
C	-0.288048	1.305628	0.342537
C	2.244102	-2.516435	0.034203
C	3.091798	-0.932660	-1.548384
C	1.900764	1.151240	-2.164615
C	3.234886	-2.115539	-0.846431
C	-0.784835	-3.378936	0.692855
C	0.922539	1.481942	1.254379
C	-4.035114	-0.275382	1.261080
H	-1.213202	-1.281015	-1.457638
H	-3.104507	0.981603	-0.738159
H	-3.446692	-0.635953	-1.333099
H	-0.439993	0.228756	-3.204771
H	-1.408134	1.558976	-2.555233
H	-2.191527	0.140964	-3.251093
H	0.600759	-2.561293	2.106637
H	-0.565697	-1.402917	1.523624
H	2.368474	-3.426648	0.608831
H	3.876465	-0.603420	-2.219060
H	1.042380	1.772462	-1.925569
H	2.797182	1.738897	-1.963396
H	1.878056	0.968400	-3.239845
H	4.126401	-2.716320	-0.971340
H	-1.509417	-3.688572	1.446258
H	-0.170044	-4.246300	0.449457
H	-1.336417	-3.104520	-0.206154
H	1.123913	0.577262	1.825476
H	1.814404	1.719931	0.675783
H	-4.239078	0.799704	1.316127
H	-3.981691	-0.668274	2.275599
H	-4.876767	-0.754531	0.748996

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	1.777662
O2	C19	1.406961
O2	C8	1.403605
O3	C12	1.219169
N4	C6	1.432002
N4	C5	1.476126
N4	C12	1.349450
C5	C10	1.522798
C5	C8	1.525675
C5	H20	1.091648
C6	C9	1.401911
C6	C7	1.402684
C7	C11	1.503835
C7	C13	1.390753
C8	H21	1.094347
C8	H22	1.099201
C9	C15	1.502092
C9	C14	1.393147
C10	H23	1.088401
C10	H24	1.090043
C10	H25	1.090919
C11	H26	1.092142
C11	H27	1.087858
C11	C17	1.526232
C12	C18	1.525799
C13	C16	1.384878
C13	H28	1.083584
C14	C16	1.382901
C14	H29	1.083470
C15	H31	1.090594
C15	H30	1.086224
C15	H32	1.090901
C16	H33	1.082284
C17	H36	1.089846
C17	H34	1.090188
C17	H35	1.090656
C18	H37	1.088646
C18	H38	1.089420
C19	H41	1.095533
C19	H40	1.089251
C19	H39	1.095647

Solvation input


CPCM Dielectric	-0.03354773Eh
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	-1250.34524118	Eh
Nuclear Repulsion	1709.77627687	Eh
Electronic Energy	-2960.12151805	Eh
One Electron Energy	-5107.84735981	Eh
Two Electron Energy	2147.72584177	Eh
Potential Energy	-2496.37753786	Eh
Kinetic Energy	1246.03229667	Eh
Virial Ratio	2.00346134
Dispersion correction	-0.023995195	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.63644	10.38377	0.74733
y	-17.12171	15.06573	-2.05598
z	-13.45061	11.95713	-1.49347
μ [Debye]			6.73265

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.34524118	Eh
Final Single Point Energy	-1250.36923638
CPCM Dielectric	-0.03354773	Eh
Nuclear Repulsion	1709.77627687	Eh
Dispersion correction	-0.023995195	Eh

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