metolachlor_CONF92_gas

Title:	metolachlor_CONF92_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367407
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_CONF92_gas
Cl	1.224274	3.151098	2.112817
O	-3.537165	-1.044594	-0.513513
O	-1.025005	2.233731	0.555527
N	-0.180160	0.312422	-0.286388
C	-1.437770	-0.069874	-0.948616
C	0.951559	-0.534472	-0.477029
C	1.116603	-1.655541	0.348643
C	-2.630476	-0.107390	0.010697
C	1.870555	-0.251405	-1.495394
C	-1.744610	0.761023	-2.188713
C	0.175533	-1.984525	1.477092
C	-0.099747	1.468236	0.430206
C	2.199038	-2.497331	0.120858
C	2.942764	-1.117462	-1.685522
C	1.760555	0.950688	-2.390761
C	3.104749	-2.237805	-0.892355
C	-0.841612	-3.067259	1.118063
C	1.259559	1.714865	1.084790
C	-4.721563	-1.124154	0.224455
H	-1.275256	-1.101444	-1.268563
H	-2.305475	-0.403886	1.018647
H	-3.093990	0.881364	0.099658
H	-1.837437	1.818573	-1.946356
H	-2.687225	0.426816	-2.621346
H	-0.974916	0.641699	-2.949918
H	0.767426	-2.327739	2.328896
H	-0.347937	-1.090054	1.816192
H	2.336151	-3.363499	0.757427
H	3.659501	-0.903293	-2.469204
H	1.039784	1.686665	-2.044882
H	2.726293	1.448526	-2.482646
H	1.458659	0.656848	-3.397636
H	3.943745	-2.901373	-1.055260
H	-1.500417	-2.761210	0.306337
H	-1.469198	-3.302595	1.977963
H	-0.343494	-3.986739	0.809605
H	1.558089	0.860940	1.692946
H	2.033505	1.855295	0.330346
H	-4.544463	-1.439277	1.261236
H	-5.364563	-1.863307	-0.251795
H	-5.258005	-0.167272	0.254696

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	1.766593
O2	C19	1.397757
O2	C8	1.405430
O3	C12	1.207390
N4	C12	1.362307
N4	C6	1.426310
N4	C5	1.471828
C5	C8	1.531090
C5	C10	1.523936
C5	H20	1.092206
C6	C9	1.400624
C6	C7	1.402059
C7	C13	1.390022
C7	C11	1.505736
C8	H21	1.099772
C8	H22	1.095625
C9	C15	1.502934
C9	C14	1.391343
C10	H25	1.089082
C10	H23	1.088929
C10	H24	1.089674
C11	H26	1.092567
C11	C17	1.528332
C11	H27	1.090453
C12	C18	1.528731
C13	H28	1.083636
C13	C16	1.383570
C14	C16	1.382216
C14	H29	1.083392
C15	H31	1.090383
C15	H30	1.086649
C15	H32	1.091458
C16	H33	1.082023
C17	H36	1.090280
C17	H35	1.090264
C17	H34	1.089307
C18	H38	1.089908
C18	H37	1.090028
C19	H40	1.089316
C19	H39	1.097990
C19	H41	1.097410

Total SCF energy

	Value	Units
Total Energy	-1250.33376970	Eh
Nuclear Repulsion	1686.89717923	Eh
Electronic Energy	-2937.23094893	Eh
One Electron Energy	-5061.05817652	Eh
Two Electron Energy	2123.82722759	Eh
Potential Energy	-2496.41057674	Eh
Kinetic Energy	1246.07680705	Eh
Virial Ratio	2.00341629
Dispersion correction	-0.023695434	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.70086	13.22962	0.52877
y	-18.76890	17.28195	-1.48695
z	-10.21675	9.67117	-0.54558
μ [Debye]			4.24433

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.3337697	Eh
Final Single Point Energy	-1250.35746513
Nuclear Repulsion	1686.89717923	Eh
Dispersion correction	-0.023695434	Eh

Report data

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