pretilachlor_CONF984_octanol

Title:	pretilachlor_CONF984_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366286
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_CONF984_octanol
Cl	-1.108932	-2.631033	2.723537
O	2.588134	0.247579	-0.869775
O	0.040480	-3.026805	-0.030889
N	-0.270232	-0.857512	-0.553202
C	-0.978834	0.373788	-0.388115
C	-2.001783	0.687322	-1.287596
C	-0.615202	1.246871	0.650063
C	0.682083	-0.974521	-1.661675
C	-2.469381	-0.259313	-2.361694
C	0.451962	0.861642	1.642451
C	2.145321	-1.023559	-1.271012
C	-2.654622	1.910072	-1.147328
C	-1.299656	2.452618	0.756547
C	-0.542061	-1.973090	0.159901
C	-2.306457	2.786394	-0.137092
C	-3.700083	-1.052605	-1.930800
C	0.926513	1.973757	2.563283
C	3.913140	0.237068	-0.387395
C	-1.658134	-1.903375	1.187811
C	4.318577	1.633369	0.033025
C	4.297874	2.647419	-1.100612
H	0.457279	-1.878699	-2.229796
H	0.517924	-0.131867	-2.333257
H	-1.684572	-0.953689	-2.658432
H	-2.715520	0.318784	-3.255096
H	0.086584	0.036347	2.261407
H	1.307921	0.460283	1.102504
H	2.313337	-1.767162	-0.483331
H	2.707450	-1.365576	-2.152020
H	-3.446767	2.169530	-1.839995
H	-1.047542	3.149900	1.544094
H	-2.822199	3.733218	-0.038421
H	-4.533460	-0.393976	-1.682135
H	-3.493404	-1.669239	-1.055518
H	-4.029224	-1.716599	-2.731299
H	1.739605	1.608423	3.190872
H	0.139954	2.325006	3.231741
H	1.302674	2.833482	2.007072
H	4.003119	-0.451067	0.464734
H	4.598919	-0.131853	-1.164980
H	-2.493554	-2.502470	0.825289
H	-2.026649	-0.906248	1.404332
H	3.676984	1.970892	0.852799
H	5.327913	1.564503	0.446758
H	4.924405	2.321724	-1.933519
H	4.675932	3.614446	-0.766458
H	3.291405	2.809127	-1.487176

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	1.785935
O2	C18	1.410121
O2	C11	1.404588
O3	C14	1.219045
N4	C14	1.351636
N4	C5	1.430199
N4	C8	1.466052
C5	C7	1.404392
C5	C6	1.397782
C6	C12	1.393195
C6	C9	1.506138
C7	C13	1.390555
C7	C10	1.507340
C8	C11	1.515285
C8	H23	1.089971
C8	H22	1.091254
C9	H25	1.092221
C9	H24	1.089099
C9	C16	1.526306
C10	H26	1.094404
C10	C17	1.519845
C10	H27	1.088714
C11	H29	1.099609
C11	H28	1.096183
C12	H30	1.083790
C12	C15	1.381932
C13	H31	1.081663
C13	C15	1.386955
C14	C19	1.518907
C15	H32	1.082683
C16	H33	1.090937
C16	H34	1.090446
C16	H35	1.090881
C17	H38	1.090869
C17	H37	1.090361
C17	H36	1.090163
C18	H40	1.100470
C18	H39	1.098977
C18	C20	1.513535
C19	H42	1.084872
C19	H41	1.090075
C20	H44	1.093013
C20	C21	1.521137
C20	H43	1.094346
C21	H47	1.090211
C21	H46	1.090747
C21	H45	1.091949

Solvation input


CPCM Dielectric	-0.02661840Eh
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	-1328.99847293	Eh
Nuclear Repulsion	1967.27150376	Eh
Electronic Energy	-3296.26997670	Eh
One Electron Energy	-5726.06943361	Eh
Two Electron Energy	2429.79945691	Eh
Potential Energy	-2653.25107909	Eh
Kinetic Energy	1324.25260616	Eh
Virial Ratio	2.00358381
Dispersion correction	-0.026558362	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.96361	-14.35773	-0.39412
y	19.00860	-17.38422	1.62437
z	-12.34090	11.34053	-1.00037
μ [Debye]			4.95140

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99847293	Eh
Final Single Point Energy	-1329.0250313
CPCM Dielectric	-0.0266184	Eh
Nuclear Repulsion	1967.27150376	Eh
Dispersion correction	-0.026558362	Eh

Report data

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