metolachlor_CONF88_gas

Title:	metolachlor_CONF88_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367408
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_CONF88_gas
Cl	1.535988	1.802877	2.607952
O	-2.783289	0.305465	-2.127856
O	-1.355321	1.881000	1.403319
N	-0.587621	0.217127	0.075414
C	-1.944875	-0.371761	0.029323
C	0.537641	-0.503918	-0.427958
C	1.133576	-1.499492	0.354768
C	-2.945919	0.481142	-0.747001
C	1.023873	-0.192782	-1.704623
C	-1.949730	-1.801529	-0.493236
C	0.664779	-1.823480	1.752223
C	-0.434694	1.342982	0.827764
C	2.194378	-2.218042	-0.191980
C	2.093734	-0.923561	-2.204146
C	0.436149	0.926794	-2.509953
C	2.666732	-1.941625	-1.460515
C	1.790172	-1.906637	2.779256
C	0.961460	1.943856	0.925302
C	-3.660710	1.088734	-2.883521
H	-2.313606	-0.384461	1.059662
H	-3.951842	0.155957	-0.437808
H	-2.858865	1.535947	-0.466762
H	-2.981222	-2.153624	-0.527196
H	-1.401165	-2.477644	0.158088
H	-1.539823	-1.887210	-1.497196
H	-0.059162	-1.082980	2.090847
H	0.128853	-2.778026	1.736400
H	2.658907	-3.005620	0.387325
H	2.479596	-0.692268	-3.189115
H	0.942856	1.017660	-3.469592
H	-0.624797	0.773604	-2.693782
H	0.533862	1.888853	-2.001820
H	3.491066	-2.512256	-1.867770
H	2.481323	-2.723039	2.571749
H	1.377656	-2.076903	3.773484
H	2.360845	-0.980413	2.809588
H	1.707301	1.485657	0.283498
H	0.889213	3.005313	0.694984
H	-3.460391	0.896108	-3.936779
H	-3.526874	2.161633	-2.695756
H	-4.711304	0.842905	-2.682402

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	1.783611
O2	C8	1.401453
O2	C19	1.398001
O3	C12	1.211726
N4	C5	1.480220
N4	C12	1.362706
N4	C6	1.428112
C5	C10	1.522277
C5	H20	1.094405
C5	C8	1.527158
C6	C9	1.401107
C6	C7	1.399631
C7	C11	1.509178
C7	C13	1.393036
C8	H22	1.094863
C8	H21	1.101466
C9	C15	1.499142
C9	C14	1.388583
C10	H25	1.087796
C10	H23	1.090459
C10	H24	1.087326
C11	C17	1.525851
C11	H26	1.089540
C11	H27	1.094817
C12	C18	1.523092
C13	H28	1.082433
C13	C16	1.381559
C14	H29	1.082843
C14	C16	1.384835
C15	H32	1.092385
C15	H30	1.088998
C15	H31	1.087597
C16	H33	1.082129
C17	H36	1.088338
C17	H35	1.089793
C17	H34	1.089615
C18	H38	1.088557
C18	H37	1.085420
C19	H41	1.097556
C19	H39	1.089305
C19	H40	1.097397

Total SCF energy

	Value	Units
Total Energy	-1250.33290370	Eh
Nuclear Repulsion	1716.67191321	Eh
Electronic Energy	-2967.00481691	Eh
One Electron Energy	-5120.90017229	Eh
Two Electron Energy	2153.89535538	Eh
Potential Energy	-2496.40748416	Eh
Kinetic Energy	1246.07458046	Eh
Virial Ratio	2.00341739
Dispersion correction	-0.024484664	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.14874	10.16502	0.01628
y	-11.09402	10.39987	-0.69415
z	-12.82812	11.63028	-1.19784
μ [Debye]			3.51920

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.3329037	Eh
Final Single Point Energy	-1250.35738837
Nuclear Repulsion	1716.67191321	Eh
Dispersion correction	-0.024484664	Eh

Report data

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