metolachlor_CONF102_water

Title:	metolachlor_CONF102_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367355
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_CONF102_water
Cl	1.565766	1.726128	2.676995
O	-3.950340	0.225009	-1.095589
O	-1.371253	1.900296	1.410170
N	-0.471545	0.327068	0.053535
C	-1.804103	-0.259941	-0.197176
C	0.714742	-0.341807	-0.383338
C	1.319262	-1.281825	0.459084
C	-2.604292	0.638223	-1.143135
C	1.247889	-0.031334	-1.640868
C	-1.721211	-1.672531	-0.747121
C	0.771212	-1.639839	1.818707
C	-0.396785	1.414791	0.851079
C	2.490201	-1.897759	0.018673
C	2.413025	-0.673992	-2.042863
C	0.607986	0.978687	-2.543945
C	3.031921	-1.600904	-1.218666
C	0.611232	-3.140329	2.042013
C	0.958296	2.073845	1.027655
C	-4.762513	0.946844	-1.991233
H	-2.326578	-0.294889	0.763251
H	-2.521350	1.693629	-0.859134
H	-2.209892	0.546224	-2.163255
H	-1.204811	-1.711576	-1.706907
H	-2.731024	-2.050976	-0.898874
H	-1.226953	-2.356483	-0.060371
H	1.444391	-1.240845	2.581084
H	-0.189287	-1.154243	1.989567
H	2.987580	-2.616292	0.658136
H	2.842673	-0.436272	-3.008106
H	-0.255077	0.556295	-3.061372
H	0.261618	1.861425	-2.006551
H	1.310595	1.307248	-3.308246
H	3.943868	-2.087043	-1.540351
H	0.179783	-3.327810	3.025583
H	1.564529	-3.666649	2.001023
H	-0.048628	-3.591885	1.300590
H	1.719768	1.760740	0.322078
H	0.825424	3.150946	0.950726
H	-4.441193	0.818556	-3.031035
H	-4.765354	2.019865	-1.768687
H	-5.781865	0.573718	-1.897398

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	1.791717
O2	C8	1.408848
O2	C19	1.408137
O3	C12	1.223881
N4	C5	1.477547
N4	C12	1.350854
N4	C6	1.430220
C5	C10	1.518131
C5	H20	1.093902
C5	C8	1.530307
C6	C9	1.400722
C6	C7	1.399555
C7	C13	1.394430
C7	C11	1.509009
C8	H22	1.097570
C8	H21	1.096092
C9	C15	1.498388
C9	C14	1.390018
C10	H25	1.087983
C10	H23	1.090588
C10	H24	1.089023
C11	H26	1.092513
C11	C17	1.525428
C11	H27	1.089750
C12	C18	1.517160
C13	H28	1.082861
C13	C16	1.382965
C14	H29	1.082960
C14	C16	1.386181
C15	H31	1.089949
C15	H32	1.088930
C15	H30	1.091340
C16	H33	1.082340
C17	H34	1.090279
C17	H35	1.089710
C17	H36	1.090425
C18	H38	1.087989
C18	H37	1.084303
C19	H40	1.095860
C19	H39	1.095852
C19	H41	1.089544

Solvation input


CPCM Dielectric	-0.03446739Eh
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	-1250.34588805	Eh
Nuclear Repulsion	1699.09365382	Eh
Electronic Energy	-2949.43954187	Eh
One Electron Energy	-5085.73964919	Eh
Two Electron Energy	2136.30010732	Eh
Potential Energy	-2496.37257253	Eh
Kinetic Energy	1246.02668448	Eh
Virial Ratio	2.00346638
Dispersion correction	-0.024020092	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.30418	12.42291	1.11872
y	-12.68163	11.97327	-0.70835
z	-15.97991	13.53959	-2.44032
μ [Debye]			7.05709

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.34588805	Eh
Final Single Point Energy	-1250.36990814
CPCM Dielectric	-0.03446739	Eh
Nuclear Repulsion	1699.09365382	Eh
Dispersion correction	-0.024020092	Eh

Report data

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