metolachlor_CONF1_gas

Title:	metolachlor_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367454
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_CONF1_gas
Cl	1.317112	1.489449	2.423237
O	-3.582251	-0.877823	-0.394741
O	-1.141091	2.562041	0.170703
N	-0.239595	0.547021	-0.325494
C	-1.481417	0.032377	-0.926401
C	0.923739	-0.266682	-0.462430
C	1.110840	-1.344340	0.413013
C	-2.687677	0.127017	0.009430
C	1.836366	-0.009162	-1.493939
C	-1.773755	0.629295	-2.297474
C	0.160682	-1.668083	1.535201
C	-0.193847	1.804891	0.185429
C	2.225459	-2.155739	0.236542
C	2.941329	-0.843293	-1.629774
C	1.692113	1.133868	-2.460517
C	3.135875	-1.912792	-0.776157
C	-0.729659	-2.875329	1.243975
C	1.115428	2.253624	0.821413
C	-4.785047	-0.853697	0.314622
H	-1.295486	-1.034520	-1.063175
H	-2.374199	-0.025765	1.052642
H	-3.156798	1.115374	-0.046656
H	-0.980623	0.396875	-3.007395
H	-1.895134	1.710243	-2.246812
H	-2.696517	0.201199	-2.688471
H	0.751841	-1.870196	2.431439
H	-0.455616	-0.804709	1.778587
H	2.385714	-2.984490	0.915991
H	3.655675	-0.647003	-2.420477
H	1.507369	0.762585	-3.469999
H	0.879181	1.813045	-2.219981
H	2.611550	1.719573	-2.503663
H	4.001362	-2.551287	-0.894990
H	-1.404294	-2.695232	0.407512
H	-1.345796	-3.111382	2.112119
H	-0.138023	-3.760424	1.008290
H	1.997193	2.013312	0.232243
H	1.060404	3.328226	0.973014
H	-5.413923	-1.659190	-0.063083
H	-5.324277	0.093921	0.188144
H	-4.636871	-1.010456	1.391259

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	1.786191
O2	C19	1.396602
O2	C8	1.404749
O3	C12	1.212751
N4	C12	1.358445
N4	C5	1.472437
N4	C6	1.426257
C5	C10	1.523684
C5	C8	1.529640
C5	H20	1.091580
C6	C9	1.401148
C6	C7	1.400983
C7	C11	1.505628
C7	C13	1.389923
C8	H22	1.095477
C8	H21	1.099955
C9	C15	1.503862
C9	C14	1.391103
C10	H23	1.089525
C10	H24	1.088921
C10	H25	1.089786
C11	H26	1.092502
C11	C17	1.528058
C11	H27	1.088336
C12	C18	1.523167
C13	C16	1.383271
C13	H28	1.083587
C14	C16	1.382150
C14	H29	1.083527
C15	H32	1.090998
C15	H31	1.086277
C15	H30	1.091346
C16	H33	1.082065
C17	H35	1.090422
C17	H34	1.089604
C17	H36	1.090401
C18	H38	1.086637
C18	H37	1.087373
C19	H39	1.089479
C19	H41	1.098033
C19	H40	1.097609

Total SCF energy

	Value	Units
Total Energy	-1250.33415271	Eh
Nuclear Repulsion	1717.41269857	Eh
Electronic Energy	-2967.74685128	Eh
One Electron Energy	-5122.28923551	Eh
Two Electron Energy	2154.54238423	Eh
Potential Energy	-2496.41374087	Eh
Kinetic Energy	1246.07958816	Eh
Virial Ratio	2.00341436
Dispersion correction	-0.024618758	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.16592	13.69645	0.53053
y	-10.88507	10.23364	-0.65143
z	-11.30144	10.79187	-0.50957
μ [Debye]			2.49755

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.33415271	Eh
Final Single Point Energy	-1250.35877147
Nuclear Repulsion	1717.41269857	Eh
Dispersion correction	-0.024618758	Eh

Report data

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