metolachlor_CONF137_water

Title:	metolachlor_CONF137_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367345
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_CONF137_water
Cl	1.302321	2.807211	2.337218
O	-2.676889	-1.407845	-0.738775
O	-1.042143	2.274803	0.754310
N	-0.327302	0.487926	-0.439534
C	-1.439101	0.531541	-1.412309
C	0.647739	-0.547161	-0.592653
C	0.633305	-1.672771	0.241490
C	-2.746059	-0.006388	-0.848974
C	1.607482	-0.401667	-1.606489
C	-1.667744	1.897977	-2.054904
C	-0.342638	-1.861906	1.377244
C	-0.194711	1.430094	0.519218
C	1.583847	-2.667930	0.010398
C	2.541451	-1.412098	-1.793232
C	1.651862	0.823665	-2.467991
C	2.524346	-2.545807	-0.995704
C	0.326655	-2.169475	2.713945
C	1.118504	1.380314	1.292783
C	-3.770889	-1.945823	-0.035250
H	-1.129282	-0.145750	-2.210966
H	-2.966029	0.458046	0.120369
H	-3.560974	0.278653	-1.528823
H	-2.281434	2.559301	-1.448260
H	-2.187585	1.746262	-3.000533
H	-0.731384	2.407340	-2.275264
H	-0.978790	-0.985724	1.493103
H	-1.012686	-2.688080	1.126964
H	1.584992	-3.555218	0.631194
H	3.289397	-1.305956	-2.569259
H	2.587156	0.866882	-3.023701
H	0.840943	0.832683	-3.198849
H	1.567219	1.740409	-1.883377
H	3.250953	-3.331688	-1.156062
H	1.021133	-1.383117	3.012513
H	0.880496	-3.107616	2.691456
H	-0.426492	-2.256632	3.497319
H	1.164769	0.501252	1.932051
H	1.973456	1.348051	0.618989
H	-4.725761	-1.708791	-0.518806
H	-3.815148	-1.580158	0.996958
H	-3.659294	-3.029359	-0.012834

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	1.777827
O2	C8	1.407484
O2	C19	1.407552
O3	C12	1.219403
N4	C12	1.350728
N4	C5	1.477935
N4	C6	1.430229
C5	C8	1.521464
C5	C10	1.527204
C5	H20	1.092046
C6	C9	1.403616
C6	C7	1.401071
C7	C13	1.395448
C7	C11	1.509362
C8	H21	1.097138
C8	H22	1.098876
C9	C15	1.498531
C9	C14	1.388575
C10	H23	1.087190
C10	H25	1.088476
C10	H24	1.089709
C11	H26	1.088948
C11	H27	1.092780
C11	C17	1.526211
C12	C18	1.524931
C13	C16	1.382640
C13	H28	1.082898
C14	H29	1.083008
C14	C16	1.386232
C15	H30	1.088787
C15	H32	1.090577
C15	H31	1.091707
C16	H33	1.082258
C17	H34	1.090780
C17	H35	1.089658
C17	H36	1.090184
C18	H37	1.087913
C18	H38	1.089028
C19	H40	1.095958
C19	H41	1.089498
C19	H39	1.096262

Solvation input


CPCM Dielectric	-0.03422824Eh
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	-1250.34669208	Eh
Nuclear Repulsion	1705.51720668	Eh
Electronic Energy	-2955.86389876	Eh
One Electron Energy	-5098.87729030	Eh
Two Electron Energy	2143.01339154	Eh
Potential Energy	-2496.36145817	Eh
Kinetic Energy	1246.01476609	Eh
Virial Ratio	2.00347662
Dispersion correction	-0.023978633	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.70765	10.99318	0.28553
y	-15.17073	13.19242	-1.97831
z	-9.58732	8.34747	-1.23985
μ [Debye]			5.97860

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.34669208	Eh
Final Single Point Energy	-1250.37067071
CPCM Dielectric	-0.03422824	Eh
Nuclear Repulsion	1705.51720668	Eh
Dispersion correction	-0.023978633	Eh

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