metolachlor_CONF104_water

Title:	metolachlor_CONF104_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367354
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_CONF104_water
Cl	2.036244	3.119168	1.886399
O	-2.230385	-1.541792	-1.147185
O	-0.621430	2.791103	0.815321
N	-0.472077	0.697265	-0.025892
C	-1.874679	0.752740	-0.497181
C	0.370719	-0.414244	-0.336985
C	0.492448	-1.477381	0.567827
C	-2.157308	-0.221949	-1.626822
C	1.078685	-0.403390	-1.545923
C	-2.872331	0.590606	0.643470
C	-0.172815	-1.488690	1.919511
C	0.032482	1.783911	0.597806
C	1.300588	-2.553592	0.214475
C	1.873534	-1.501892	-1.861776
C	1.050261	0.757567	-2.497810
C	1.978164	-2.574470	-0.993804
C	-1.156093	-2.639058	2.111650
C	1.493170	1.667397	1.016577
C	-2.097228	-2.507129	-2.160733
H	-2.016854	1.742678	-0.938375
H	-3.112597	0.077312	-2.078880
H	-1.404208	-0.130554	-2.417782
H	-2.789559	-0.378468	1.132769
H	-3.887820	0.684753	0.254890
H	-2.741927	1.360682	1.401352
H	0.609042	-1.564690	2.680240
H	-0.680825	-0.543430	2.105522
H	1.410318	-3.382513	0.903514
H	2.422811	-1.504827	-2.795638
H	0.770725	0.432110	-3.500399
H	0.361807	1.545922	-2.203195
H	2.042925	1.204715	-2.576816
H	2.603676	-3.419804	-1.249987
H	-1.591103	-2.603229	3.110751
H	-0.669629	-3.608702	2.001117
H	-1.972364	-2.592873	1.391649
H	1.645474	0.811477	1.672590
H	2.139698	1.542679	0.148929
H	-2.125707	-3.490551	-1.692660
H	-1.146607	-2.405609	-2.697141
H	-2.908353	-2.452100	-2.896005

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	1.777402
O2	C19	1.406018
O2	C8	1.406193
O3	C12	1.220389
N4	C12	1.350696
N4	C6	1.429173
N4	C5	1.480704
C5	C10	1.524035
C5	H20	1.093089
C5	C8	1.518548
C6	C9	1.401023
C6	C7	1.401343
C7	C13	1.391466
C7	C11	1.506570
C8	H21	1.098404
C8	H22	1.095961
C9	C15	1.501572
C9	C14	1.392212
C10	H23	1.088747
C10	H25	1.088305
C10	H24	1.091364
C11	H26	1.093520
C11	H27	1.089124
C11	C17	1.525483
C12	C18	1.523993
C13	H28	1.083478
C13	C16	1.385454
C14	C16	1.383744
C14	H29	1.083426
C15	H32	1.091588
C15	H31	1.087323
C15	H30	1.090526
C16	H33	1.082351
C17	H36	1.089419
C17	H34	1.090284
C17	H35	1.090447
C18	H38	1.089204
C18	H37	1.089104
C19	H39	1.089505
C19	H40	1.096230
C19	H41	1.096165

Solvation input


CPCM Dielectric	-0.03451943Eh
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	-1250.34605168	Eh
Nuclear Repulsion	1728.23793353	Eh
Electronic Energy	-2978.58398521	Eh
One Electron Energy	-5144.18567038	Eh
Two Electron Energy	2165.60168517	Eh
Potential Energy	-2496.37219696	Eh
Kinetic Energy	1246.02614528	Eh
Virial Ratio	2.00346695
Dispersion correction	-0.025659902	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.93603	15.26101	0.32498
y	-21.59251	19.05470	-2.53780
z	-10.23352	8.33942	-1.89410
μ [Debye]			8.09142

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.34605168	Eh
Final Single Point Energy	-1250.37171159
CPCM Dielectric	-0.03451943	Eh
Nuclear Repulsion	1728.23793353	Eh
Dispersion correction	-0.025659902	Eh

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