pretilachlor_CONF1640_water

Title:	pretilachlor_CONF1640_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/260629
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H26ClNO2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

47
pretilachlor_CONF1640_water
Cl	-2.150420	-3.180798	2.071269
O	2.590114	-0.455950	-1.238063
O	0.544845	-2.135000	2.000182
N	0.208890	-0.264023	0.783227
C	-0.717903	0.684255	0.244813
C	-1.163098	0.537582	-1.080121
C	-1.152590	1.738686	1.053331
C	1.605846	0.146140	0.953415
C	-0.728093	-0.642590	-1.912037
C	-0.714089	1.917955	2.483200
C	2.641301	-0.633744	0.156531
C	-2.043404	1.490489	-1.580323
C	-2.035854	2.669769	0.509974
C	-0.218872	-1.366194	1.440368
C	-2.473266	2.550857	-0.794981
C	-1.177857	-0.629435	-3.363567
C	0.241692	3.094552	2.663933
C	3.044480	0.804510	-1.690945
C	-1.727043	-1.554455	1.494643
C	3.074606	0.813548	-3.204889
C	4.004334	-0.227518	-3.809791
H	1.662602	1.205698	0.708244
H	1.878709	0.064719	2.008699
H	-1.093035	-1.562272	-1.443461
H	0.357783	-0.719162	-1.878128
H	-1.602662	2.090025	3.095031
H	-0.250429	1.012012	2.873797
H	3.625023	-0.335825	0.543661
H	2.535611	-1.702908	0.338855
H	-2.408939	1.410323	-2.594957
H	-2.387227	3.488668	1.126701
H	-3.161357	3.279057	-1.204704
H	-0.809811	0.247518	-3.898189
H	-2.263688	-0.651537	-3.462411
H	-0.788913	-1.510092	-3.874272
H	0.520156	3.202758	3.712513
H	-0.216739	4.031254	2.345164
H	1.157977	2.959451	2.088952
H	2.392942	1.612150	-1.335489
H	4.049871	1.002880	-1.292827
H	-2.207726	-1.410715	0.530600
H	-2.153284	-0.829458	2.189915
H	2.058825	0.682159	-3.590509
H	3.390145	1.813214	-3.512697
H	3.677076	-1.244153	-3.592529
H	5.021621	-0.117087	-3.429028
H	4.047824	-0.126364	-4.894452

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	C19	1.776721
O2	C18	1.414323
O2	C11	1.406813
O3	C14	1.219720
N4	C8	1.465839
N4	C5	1.431107
N4	C14	1.352625
C5	C6	1.405404
C5	C7	1.398027
C6	C9	1.508018
C6	C12	1.390386
C7	C10	1.506302
C7	C13	1.393667
C8	C11	1.521647
C8	H23	1.093027
C8	H22	1.089033
C9	C16	1.519671
C9	H24	1.094788
C9	H25	1.089100
C10	C17	1.526618
C10	H26	1.092478
C10	H27	1.090082
C11	H28	1.098333
C11	H29	1.089736
C12	C15	1.387777
C12	H30	1.081446
C13	C15	1.381440
C13	H31	1.083702
C14	C19	1.520844
C15	H32	1.082413
C16	H33	1.091020
C16	H34	1.090545
C16	H35	1.089795
C17	H37	1.090497
C17	H36	1.090308
C17	H38	1.090153
C18	C20	1.514271
C18	H40	1.099391
C18	H39	1.096874
C19	H42	1.091194
C19	H41	1.086783
C20	C21	1.521223
C20	H43	1.094430
C20	H44	1.092540
C21	H46	1.091810
C21	H47	1.090235
C21	H45	1.089884

Solvation input


CPCM Dielectric	-0.03527285Eh
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	-1328.98558280	Eh
Nuclear Repulsion	1956.24643518	Eh
Electronic Energy	-3285.23201798	Eh
One Electron Energy	-5703.56399523	Eh
Two Electron Energy	2418.33197726	Eh
Potential Energy	-2653.22998634	Eh
Kinetic Energy	1324.24440355	Eh
Virial Ratio	2.00358029
Dispersion correction	-0.026503652	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.94728	-19.13291	-0.18562
y	21.23966	-18.08729	3.15238
z	-20.11765	19.33552	-0.78214
μ [Debye]			8.26912

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.9855828	Eh
CPCM Dielectric	-0.03527285	Eh
Nuclear Repulsion	1956.24643518	Eh
Dispersion correction	-0.026503652	Eh

Report data

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