pretilachlor_CONF550_octanol

Title:	pretilachlor_CONF550_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366330
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H26ClNO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
pretilachlor_CONF550_octanol
Cl	-2.553854	-2.609582	1.480021
O	2.763155	0.295633	-1.258662
O	0.513596	-2.884757	0.559637
N	0.015658	-0.804240	-0.153270
C	-0.785217	0.372950	-0.035363
C	-2.024968	0.417591	-0.685994
C	-0.319391	1.453052	0.724729
C	0.765406	-1.034384	-1.391128
C	-2.540169	-0.695378	-1.561078
C	1.003494	1.450012	1.444049
C	2.276916	-1.024514	-1.264093
C	-2.810218	1.557384	-0.534344
C	-1.135372	2.574859	0.843174
C	-0.098909	-1.839765	0.708638
C	-2.374437	2.627684	0.227083
C	-2.489070	-0.337338	-3.044625
C	0.913505	1.032903	2.909465
C	4.160515	0.350769	-1.067788
C	-1.060033	-1.699670	1.876839
C	4.665733	1.761231	-1.291005
C	4.096739	2.792633	-0.328180
H	0.463488	-1.996487	-1.809587
H	0.463593	-0.273175	-2.110069
H	-3.575540	-0.906463	-1.284084
H	-1.991934	-1.621684	-1.394440
H	1.721281	0.813721	0.931294
H	1.407684	2.463303	1.399574
H	2.597954	-1.569165	-0.368823
H	2.684599	-1.571411	-2.126152
H	-3.778964	1.599708	-1.018733
H	-0.789210	3.418754	1.428637
H	-2.998009	3.505965	0.336240
H	-2.876144	-1.157857	-3.650524
H	-1.469986	-0.134189	-3.376014
H	-3.090169	0.546080	-3.264447
H	0.698789	-0.029040	3.024769
H	0.141906	1.590586	3.441977
H	1.863296	1.221039	3.412184
H	4.421566	0.010542	-0.054821
H	4.665301	-0.330151	-1.767767
H	-1.357225	-0.684728	2.116926
H	-0.619914	-2.163117	2.757115
H	5.754108	1.729585	-1.191882
H	4.463821	2.059792	-2.323823
H	3.019923	2.914155	-0.447249
H	4.551912	3.770007	-0.495160
H	4.290144	2.516345	0.710570

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	1.793573
O2	C18	1.411413
O2	C11	1.406857
O3	C14	1.220398
N4	C14	1.352155
N4	C5	1.428663
N4	C8	1.465394
C5	C6	1.400820
C5	C7	1.400484
C6	C12	1.392388
C6	C9	1.506620
C7	C13	1.392230
C7	C10	1.505807
C8	H22	1.091744
C8	C11	1.516871
C8	H23	1.089682
C9	C16	1.526996
C9	H25	1.089207
C9	H24	1.092372
C10	H26	1.087659
C10	H27	1.091836
C10	C17	1.526277
C11	H29	1.099294
C11	H28	1.096001
C12	C15	1.383914
C12	H30	1.083925
C13	C15	1.384789
C13	H31	1.083861
C14	C19	1.519236
C15	H32	1.082652
C16	H34	1.090697
C16	H33	1.090959
C16	H35	1.090903
C17	H38	1.090974
C17	H36	1.089551
C17	H37	1.090846
C18	H39	1.100002
C18	H40	1.099287
C18	C20	1.514752
C19	H42	1.087830
C19	H41	1.084469
C20	C21	1.521373
C20	H43	1.093338
C20	H44	1.093901
C21	H47	1.092127
C21	H46	1.091020
C21	H45	1.090173

Solvation input


CPCM Dielectric	-0.02554981Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1328.99701580	Eh
Nuclear Repulsion	1976.24598075	Eh
Electronic Energy	-3305.24299655	Eh
One Electron Energy	-5744.05355529	Eh
Two Electron Energy	2438.81055874	Eh
Potential Energy	-2653.24228511	Eh
Kinetic Energy	1324.24526931	Eh
Virial Ratio	2.00358827
Dispersion correction	-0.027593536	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.12916	-21.67819	0.45097
y	19.10798	-17.36620	1.74177
z	-8.85154	8.64283	-0.20871
μ [Debye]			4.60389

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.9970158	Eh
Final Single Point Energy	-1329.02460934
CPCM Dielectric	-0.02554981	Eh
Nuclear Repulsion	1976.24598075	Eh
Dispersion correction	-0.027593536	Eh

Report data

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