metolachlor_CONF3_water

Title:	metolachlor_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367326
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_CONF3_water
Cl	1.765836	2.048679	2.177499
O	-2.089435	-0.702744	-2.105026
O	-0.823081	3.011425	0.356687
N	-0.526631	0.797666	-0.006872
C	-1.995972	0.605297	-0.079314
C	0.377492	-0.263151	-0.326665
C	0.716746	-1.222004	0.631303
C	-2.393493	-0.704733	-0.733570
C	0.910729	-0.307553	-1.625252
C	-2.653383	0.674030	1.297108
C	0.230278	-1.186267	2.055531
C	-0.078088	2.046009	0.237139
C	1.570488	-2.259101	0.252840
C	1.750415	-1.361726	-1.961962
C	0.664656	0.783781	-2.624663
C	2.073295	-2.339156	-1.031875
C	-0.679084	-2.358321	2.410976
C	1.414500	2.243954	0.428463
C	-2.163092	-1.987158	-2.676076
H	-2.392864	1.417338	-0.693863
H	-1.914081	-1.550661	-0.225264
H	-3.474582	-0.826793	-0.581985
H	-2.487030	-0.238255	1.869604
H	-3.730189	0.795760	1.178206
H	-2.294328	1.513557	1.888175
H	1.103491	-1.210057	2.711934
H	-0.275651	-0.246475	2.267541
H	1.846583	-3.007816	0.985757
H	2.161704	-1.411922	-2.962708
H	1.323341	1.636878	-2.438949
H	0.881671	0.433874	-3.633243
H	-0.355280	1.159669	-2.614051
H	2.730340	-3.153604	-1.308519
H	-1.008170	-2.285034	3.447899
H	-0.165207	-3.313312	2.296095
H	-1.569367	-2.386006	1.782194
H	2.051867	1.549438	-0.108515
H	1.676099	3.261765	0.151210
H	-3.169432	-2.415227	-2.601181
H	-1.462171	-2.684898	-2.203281
H	-1.904490	-1.901910	-3.730907

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	1.794630
O2	C19	1.407566
O2	C8	1.404759
O3	C12	1.225289
N4	C5	1.483650
N4	C12	1.348737
N4	C6	1.430048
C5	H20	1.092980
C5	C10	1.526909
C5	C8	1.517318
C6	C9	1.404508
C6	C7	1.397210
C7	C11	1.505441
C7	C13	1.395593
C8	H22	1.098467
C8	H21	1.097180
C9	C15	1.500128
C9	C14	1.389146
C10	H23	1.089811
C10	H24	1.090168
C10	H25	1.087698
C11	H27	1.088173
C11	H26	1.092672
C11	C17	1.525448
C12	C18	1.517763
C13	C16	1.381925
C13	H28	1.083499
C14	C16	1.387329
C14	H29	1.083130
C15	H31	1.089387
C15	H30	1.093677
C15	H32	1.087048
C16	H33	1.082389
C17	H34	1.090357
C17	H36	1.090292
C17	H35	1.090539
C18	H37	1.084866
C18	H38	1.086850
C19	H41	1.089408
C19	H40	1.096205
C19	H39	1.096163

Solvation input


CPCM Dielectric	-0.03132272Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1250.34549640	Eh
Nuclear Repulsion	1747.89303432	Eh
Electronic Energy	-2998.23853073	Eh
One Electron Energy	-5183.57461270	Eh
Two Electron Energy	2185.33608198	Eh
Potential Energy	-2496.36868030	Eh
Kinetic Energy	1246.02318390	Eh
Virial Ratio	2.00346889
Dispersion correction	-0.026322481	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.60181	13.85638	0.25457
y	-17.61251	15.07727	-2.53524
z	-7.16394	6.33448	-0.82946
μ [Debye]			6.81100

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.3454964	Eh
Final Single Point Energy	-1250.37181888
CPCM Dielectric	-0.03132272	Eh
Nuclear Repulsion	1747.89303432	Eh
Dispersion correction	-0.026322481	Eh

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