metolachlor_CONF118_gas

Title:	metolachlor_CONF118_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367450
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_CONF118_gas
Cl	1.030307	2.285587	2.781554
O	-2.504863	-1.315572	-0.695075
O	-1.072553	2.313200	0.732623
N	-0.252160	0.634065	-0.549934
C	-1.396721	0.642282	-1.478719
C	0.697681	-0.422192	-0.687623
C	0.704221	-1.496499	0.210352
C	-2.667733	0.062991	-0.872634
C	1.607752	-0.363069	-1.751807
C	-1.675734	2.006673	-2.103873
C	-0.211765	-1.598941	1.403880
C	-0.171716	1.560118	0.448819
C	1.626613	-2.519091	0.000758
C	2.509080	-1.404792	-1.923424
C	1.629793	0.801539	-2.698005
C	2.516499	-2.483208	-1.055323
C	0.530423	-1.593807	2.740085
C	1.191522	1.678877	1.126995
C	-3.590502	-1.918669	-0.055150
H	-1.103919	-0.035038	-2.284602
H	-2.904355	0.572289	0.070737
H	-3.502568	0.266610	-1.562019
H	-2.301796	1.868296	-2.986174
H	-0.756121	2.490700	-2.429190
H	-2.189312	2.682524	-1.425674
H	-0.950284	-0.800715	1.402972
H	-0.781396	-2.527356	1.314812
H	1.638130	-3.363986	0.678956
H	3.216163	-1.365504	-2.742795
H	1.576710	1.757006	-2.175909
H	2.542769	0.799055	-3.291501
H	0.792360	0.775471	-3.398305
H	3.220497	-3.291909	-1.200722
H	1.052645	-0.653462	2.914125
H	1.264410	-2.397438	2.803189
H	-0.172025	-1.726566	3.562608
H	1.754127	0.751592	1.157973
H	1.781056	2.400657	0.558041
H	-3.762003	-1.509346	0.949154
H	-3.374775	-2.982423	0.040241
H	-4.523282	-1.807992	-0.624193

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	1.769648
O2	C8	1.399461
O2	C19	1.397083
O3	C12	1.207967
N4	C12	1.364387
N4	C5	1.474018
N4	C6	1.427177
C5	C8	1.522626
C5	C10	1.526509
C5	H20	1.092677
C6	C9	1.401504
C6	C7	1.400192
C7	C13	1.392994
C7	C11	1.507990
C8	H21	1.097872
C8	H22	1.101663
C9	C15	1.500696
C9	C14	1.388176
C10	H24	1.088945
C10	H23	1.090668
C10	H25	1.086504
C11	H26	1.087463
C11	H27	1.092871
C11	C17	1.528500
C12	C18	1.527234
C13	C16	1.381482
C13	H28	1.083482
C14	C16	1.384426
C14	H29	1.082995
C15	H31	1.088930
C15	H30	1.090101
C15	H32	1.091968
C16	H33	1.082013
C17	H35	1.090203
C17	H34	1.089612
C17	H36	1.089772
C18	H37	1.085054
C18	H38	1.091891
C19	H39	1.097991
C19	H40	1.089592
C19	H41	1.098243

Total SCF energy

	Value	Units
Total Energy	-1250.33187722	Eh
Nuclear Repulsion	1718.45728905	Eh
Electronic Energy	-2968.78916627	Eh
One Electron Energy	-5124.47761797	Eh
Two Electron Energy	2155.68845170	Eh
Potential Energy	-2496.40858362	Eh
Kinetic Energy	1246.07670640	Eh
Virial Ratio	2.00341485
Dispersion correction	-0.024558917	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.99206	9.16314	0.17108
y	-11.53607	10.47721	-1.05885
z	-12.02855	10.89442	-1.13413
μ [Debye]			3.96772

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.33187722	Eh
Final Single Point Energy	-1250.35643614
Nuclear Repulsion	1718.45728905	Eh
Dispersion correction	-0.024558917	Eh

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