metolachlor_CONF109_water

Title:	metolachlor_CONF109_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367353
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_CONF109_water
Cl	1.974021	3.316162	1.518273
O	-2.077029	-0.771284	-2.138347
O	-0.723389	2.736349	0.727463
N	-0.529851	0.564725	0.120068
C	-1.998251	0.438628	-0.042796
C	0.360552	-0.484542	-0.267434
C	0.668623	-1.520598	0.617470
C	-2.408332	-0.827237	-0.774539
C	0.926691	-0.426178	-1.551953
C	-2.717723	0.447781	1.304733
C	0.165550	-1.571698	2.035360
C	-0.036335	1.741368	0.566084
C	1.513501	-2.538695	0.173315
C	1.757229	-1.462989	-1.956618
C	0.709202	0.749283	-2.458447
C	2.041279	-2.520730	-1.103771
C	-0.787933	-2.732241	2.300514
C	1.447281	1.729564	0.916680
C	-2.175818	-2.026550	-2.767462
H	-2.340279	1.294747	-0.630704
H	-1.958825	-1.706557	-0.295928
H	-3.494785	-0.932529	-0.652839
H	-2.572627	-0.491023	1.840302
H	-3.788616	0.574326	1.143922
H	-2.389360	1.258755	1.950033
H	1.030128	-1.673683	2.696397
H	-0.313686	-0.632271	2.308740
H	1.764664	-3.348235	0.848287
H	2.196032	-1.435333	-2.946396
H	1.132029	0.552952	-3.442444
H	-0.341624	0.994826	-2.589975
H	1.201015	1.647108	-2.077147
H	2.692867	-3.319887	-1.432914
H	-1.678703	-2.674369	1.674855
H	-1.112976	-2.727896	3.341252
H	-0.310238	-3.693750	2.109153
H	1.637800	0.995300	1.699243
H	2.075159	1.476544	0.065131
H	-1.892693	-1.902559	-3.812150
H	-3.195648	-2.426846	-2.731890
H	-1.505947	-2.765505	-2.312561

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	1.776700
O2	C19	1.407564
O2	C8	1.404587
O3	C12	1.219866
N4	C5	1.482776
N4	C6	1.429663
N4	C12	1.351657
C5	H20	1.093416
C5	C10	1.527599
C5	C8	1.518561
C6	C9	1.404959
C6	C7	1.396916
C7	C11	1.505359
C7	C13	1.395569
C8	H22	1.098307
C8	H21	1.097419
C9	C15	1.500247
C9	C14	1.388713
C10	H23	1.090523
C10	H24	1.090269
C10	H25	1.087158
C11	H27	1.089462
C11	H26	1.093099
C11	C17	1.525220
C12	C18	1.524524
C13	C16	1.381963
C13	H28	1.083524
C14	C16	1.388110
C14	H29	1.083039
C15	H30	1.088843
C15	H32	1.092410
C15	H31	1.087118
C16	H33	1.082383
C17	H35	1.090324
C17	H34	1.090078
C17	H36	1.090555
C18	H38	1.087835
C18	H37	1.089883
C19	H39	1.089452
C19	H41	1.096228
C19	H40	1.096155

Solvation input


CPCM Dielectric	-0.03477861Eh
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	-1250.34605629	Eh
Nuclear Repulsion	1721.54367086	Eh
Electronic Energy	-2971.88972715	Eh
One Electron Energy	-5130.49368895	Eh
Two Electron Energy	2158.60396180	Eh
Potential Energy	-2496.36429399	Eh
Kinetic Energy	1246.01823770	Eh
Virial Ratio	2.00347332
Dispersion correction	-0.025302408	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.91460	14.92732	0.01272
y	-24.30795	20.85095	-3.45701
z	-4.66369	4.26981	-0.39388
μ [Debye]			8.84393

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.34605629	Eh
Final Single Point Energy	-1250.3713587
CPCM Dielectric	-0.03477861	Eh
Nuclear Repulsion	1721.54367086	Eh
Dispersion correction	-0.025302408	Eh

Report data

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