metolachlor_CONF148_gas

Title:	metolachlor_CONF148_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367439
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_CONF148_gas
Cl	1.317575	2.987687	2.205338
O	-2.650163	-1.343157	-0.313637
O	-1.056193	2.268383	0.733876
N	-0.283148	0.477289	-0.418153
C	-1.430566	0.451293	-1.342549
C	0.727863	-0.522623	-0.548173
C	0.826548	-1.568302	0.378744
C	-2.731013	0.002526	-0.689605
C	1.637487	-0.419441	-1.612848
C	-1.674075	1.771704	-2.075498
C	-0.102125	-1.726661	1.555417
C	-0.182249	1.463085	0.521175
C	1.855234	-2.495446	0.219751
C	2.633439	-1.376760	-1.744447
C	1.574449	0.715355	-2.591253
C	2.746658	-2.410740	-0.830775
C	-0.734417	-3.113552	1.634190
C	1.141907	1.486556	1.287921
C	-3.809264	-1.789440	0.329774
H	-1.168167	-0.305632	-2.085772
H	-2.961958	0.648880	0.166387
H	-3.540171	0.146129	-1.423103
H	-2.197696	2.497016	-1.458262
H	-2.279582	1.579292	-2.962121
H	-0.745532	2.230841	-2.407150
H	0.459151	-1.539882	2.477191
H	-0.892327	-0.981424	1.522130
H	1.957173	-3.300260	0.936882
H	3.338181	-1.299529	-2.563008
H	1.489063	1.681610	-2.092706
H	2.471531	0.741275	-3.207810
H	0.722571	0.628116	-3.267685
H	3.536118	-3.143342	-0.934443
H	-1.473488	-3.148556	2.434806
H	0.000329	-3.891761	1.839771
H	-1.231427	-3.362866	0.698907
H	1.192393	0.655531	1.990799
H	1.993244	1.391811	0.614827
H	-3.671591	-2.839518	0.583964
H	-4.696481	-1.704211	-0.311329
H	-4.011505	-1.234150	1.254578

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	1.768024
O2	C8	1.399554
O2	C19	1.398807
O3	C12	1.207280
N4	C12	1.365398
N4	C5	1.473686
N4	C6	1.427891
C5	C8	1.522790
C5	C10	1.529705
C5	H20	1.092780
C6	C9	1.404135
C6	C7	1.400842
C7	C11	1.507339
C7	C13	1.393940
C8	H22	1.101534
C8	H21	1.097193
C9	C15	1.499671
C9	C14	1.387695
C10	H25	1.087654
C10	H23	1.086847
C10	H24	1.090762
C11	H26	1.095255
C11	H27	1.086695
C11	C17	1.526258
C12	C18	1.530307
C13	C16	1.380368
C13	H28	1.082771
C14	C16	1.384460
C14	H29	1.082898
C15	H31	1.088839
C15	H30	1.090637
C15	H32	1.091269
C16	H33	1.081989
C17	H36	1.088086
C17	H34	1.090155
C17	H35	1.089828
C18	H37	1.089582
C18	H38	1.089407
C19	H39	1.089142
C19	H40	1.097921
C19	H41	1.097502

Total SCF energy

	Value	Units
Total Energy	-1250.33260241	Eh
Nuclear Repulsion	1707.10423880	Eh
Electronic Energy	-2957.43684121	Eh
One Electron Energy	-5101.69782869	Eh
Two Electron Energy	2144.26098749	Eh
Potential Energy	-2496.40635229	Eh
Kinetic Energy	1246.07374988	Eh
Virial Ratio	2.00341782
Dispersion correction	-0.024034093	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.90844	12.94515	0.03671
y	-17.52558	16.09758	-1.42800
z	-10.95845	10.06199	-0.89646
μ [Debye]			4.28667

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.33260241	Eh
Final Single Point Energy	-1250.3566365
Nuclear Repulsion	1707.1042388	Eh
Dispersion correction	-0.024034093	Eh

Report data

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