pretilachlor_CONF10_octanol

Title:	pretilachlor_CONF10_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366453
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_CONF10_octanol
Cl	-2.229113	-1.711664	2.613428
O	1.944909	-0.175317	-1.854975
O	-0.070366	-3.480425	0.643494
N	0.170144	-1.245481	0.374615
C	-0.432800	0.038111	0.201251
C	-1.102753	0.329668	-0.999658
C	-0.331897	0.983150	1.229285
C	1.624793	-1.343439	0.293975
C	-1.259653	-0.688138	-2.104313
C	0.358552	0.715052	2.542507
C	2.192644	-1.344914	-1.116618
C	-1.672543	1.590565	-1.142587
C	-0.904901	2.237807	1.033223
C	-0.557142	-2.361710	0.608405
C	-1.570423	2.541409	-0.139722
C	-1.129360	-0.128374	-3.515857
C	1.618323	1.555770	2.735438
C	2.643313	0.969204	-1.415752
C	-2.038555	-2.186530	0.894667
C	2.236083	2.161603	-2.257554
C	2.915753	3.435639	-1.780530
H	2.056552	-0.530571	0.877649
H	1.939436	-2.265221	0.781337
H	-2.242241	-1.162297	-2.006381
H	-0.536166	-1.492324	-1.983957
H	-0.341887	0.943613	3.349557
H	0.599253	-0.341762	2.652018
H	3.272512	-1.537158	-1.034188
H	1.762348	-2.172082	-1.685562
H	-2.205020	1.839985	-2.051485
H	-0.840924	2.978289	1.822107
H	-2.018879	3.517776	-0.272992
H	-1.170820	-0.941620	-4.241439
H	-0.180780	0.389223	-3.655312
H	-1.930533	0.564382	-3.770673
H	1.395410	2.623469	2.723902
H	2.356854	1.367119	1.954729
H	2.086498	1.330250	3.694556
H	2.429471	1.191014	-0.362187
H	3.728797	0.804871	-1.488830
H	-2.539706	-3.141120	0.758007
H	-2.538158	-1.433693	0.293506
H	2.482668	1.976367	-3.306635
H	1.150882	2.285475	-2.202352
H	2.649145	3.664913	-0.746844
H	2.621203	4.290276	-2.390084
H	4.003401	3.356921	-1.831227

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	1.793307
O2	C11	1.405169
O2	C18	1.410891
O3	C14	1.220535
N4	C8	1.460172
N4	C5	1.428707
N4	C14	1.352616
C5	C7	1.400048
C5	C6	1.405712
C6	C12	1.391025
C6	C9	1.510235
C7	C13	1.393176
C7	C10	1.507696
C8	H22	1.089883
C8	H23	1.089130
C8	C11	1.520602
C9	H24	1.095398
C9	C16	1.524063
C9	H25	1.088409
C10	H27	1.089397
C10	C17	1.526778
C10	H26	1.092788
C11	H28	1.099940
C11	H29	1.092272
C12	H30	1.082515
C12	C15	1.385738
C13	H31	1.083856
C13	C15	1.382351
C14	C19	1.518953
C15	H32	1.082666
C16	H33	1.090668
C16	H34	1.089568
C16	H35	1.089367
C17	H38	1.090850
C17	H36	1.090782
C17	H37	1.091111
C18	H39	1.097692
C18	H40	1.100282
C18	C20	1.515349
C19	H42	1.085247
C19	H41	1.086771
C20	C21	1.520747
C20	H43	1.093475
C20	H44	1.093642
C21	H45	1.091858
C21	H46	1.090284
C21	H47	1.091671

Solvation input


CPCM Dielectric	-0.02580058Eh
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	-1328.99497351	Eh
Nuclear Repulsion	2031.50403939	Eh
Electronic Energy	-3360.49901289	Eh
One Electron Energy	-5854.36374556	Eh
Two Electron Energy	2493.86473267	Eh
Potential Energy	-2653.23451430	Eh
Kinetic Energy	1324.23954079	Eh
Virial Ratio	2.00359107
Dispersion correction	-0.030157860	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.70674	-19.32484	0.38189
y	20.42349	-18.63620	1.78729
z	-17.14508	16.66188	-0.48319
μ [Debye]			4.80508

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99497351	Eh
Final Single Point Energy	-1329.02513137
CPCM Dielectric	-0.02580058	Eh
Nuclear Repulsion	2031.50403939	Eh
Dispersion correction	-0.030157860	Eh

Report data

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