valifenalate_CONF183_octanol

Title:	valifenalate_CONF183_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398579
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H27ClN2O5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
valifenalate_CONF183_octanol
Cl	-6.230728	-1.148464	-0.861037
O	0.913505	-1.124091	-1.255536
O	4.752890	0.880562	-2.313117
O	-2.335833	-1.360155	4.027583
O	4.440767	1.731650	-0.246479
O	-0.951999	0.269578	3.399826
N	0.296971	-0.481290	0.816556
N	2.720168	0.878657	-1.465951
C	1.703059	1.010115	-0.458164
C	0.733857	2.183270	-0.730782
C	-0.543602	-1.626214	1.075364
C	0.942492	-0.307817	-0.346028
C	-0.065578	1.999917	-2.014891
C	1.489442	3.506205	-0.746132
C	-0.577566	-1.951020	2.577021
C	-1.951805	-1.471659	0.535546
C	4.007596	1.210193	-1.256483
C	-2.538313	-0.227657	0.336355
C	-2.708475	-2.613057	0.287276
C	-1.291818	-0.891160	3.371162
C	-3.853275	-0.120398	-0.095716
C	-4.021758	-2.524600	-0.143013
C	6.157046	1.206195	-2.298395
C	-4.585906	-1.271735	-0.327854
C	6.360427	2.649090	-2.715624
C	6.826023	0.229291	-3.240795
C	-3.099216	-0.435758	4.805257
H	2.197407	1.204487	0.496440
H	0.033087	2.209444	0.110503
H	-0.086474	-2.489799	0.588963
H	0.352035	0.240446	1.520902
H	-0.696125	1.109497	-1.998074
H	0.586078	1.933363	-2.888633
H	-0.725295	2.854515	-2.171923
H	2.057108	3.661589	0.172707
H	0.791877	4.339181	-0.845393
H	2.183890	3.564240	-1.586154
H	2.480377	0.390030	-2.316118
H	-1.053692	-2.920524	2.713307
H	0.446503	-2.032790	2.950690
H	-1.976394	0.681143	0.510744
H	-2.268014	-3.593154	0.428792
H	-4.295260	0.855360	-0.246594
H	-4.594536	-3.422113	-0.334081
H	6.548547	1.054320	-1.290059
H	5.984999	2.824694	-3.725444
H	7.424453	2.888783	-2.708516
H	5.864980	3.344298	-2.037373
H	7.901520	0.407886	-3.249250
H	6.665491	-0.802447	-2.925742
H	6.460868	0.339926	-4.263433
H	-3.901563	-1.015737	5.253473
H	-2.497475	0.015316	5.594466
H	-3.527885	0.348386	4.180540

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	C24	1.733470
O2	C12	1.222435
O3	C23	1.441495
O3	C17	1.334389
O4	C20	1.319398
O4	C27	1.429000
O5	C17	1.216414
O6	C20	1.209798
N7	H31	1.009969
N7	C11	1.443744
N7	C12	1.341041
N8	C9	1.437855
N8	H38	1.009475
N8	C17	1.345832
C9	H28	1.092442
C9	C12	1.525772
C9	C10	1.545951
C10	C14	1.523582
C10	H29	1.095228
C10	C13	1.523696
C11	C16	1.516023
C11	C15	1.536758
C11	H30	1.091481
C13	H32	1.091201
C13	H34	1.090974
C13	H33	1.092021
C14	H35	1.091171
C14	H36	1.091008
C14	H37	1.091450
C15	C20	1.504699
C15	H39	1.088673
C15	H40	1.093175
C16	C19	1.391753
C16	C18	1.389680
C18	H41	1.082627
C18	C21	1.388278
C19	C22	1.384805
C19	H42	1.083800
C21	H43	1.081766
C21	C24	1.384273
C22	C24	1.386398
C22	H44	1.081717
C23	C25	1.515714
C23	C26	1.513271
C23	H45	1.092282
C25	H46	1.091567
C25	H47	1.090713
C25	H48	1.090324
C26	H50	1.090648
C26	H49	1.090258
C26	H51	1.091497
C27	H53	1.090143
C27	H54	1.090372
C27	H52	1.086754

Solvation input


CPCM Dielectric	-0.04301914Eh
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	-1686.36761420	Eh
Nuclear Repulsion	2705.87916694	Eh
Electronic Energy	-4392.24678114	Eh
One Electron Energy	-7687.54881445	Eh
Two Electron Energy	3295.30203331	Eh
Potential Energy	-3366.69218234	Eh
Kinetic Energy	1680.32456814	Eh
Virial Ratio	2.00359636
Dispersion correction	-0.029202714	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.90258	-39.45441	-0.55183
y	18.66976	-19.14731	-0.47755
z	-5.96245	7.28083	1.31838
μ [Debye]			3.83019

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1686.3676142	Eh
Final Single Point Energy	-1686.39681691
CPCM Dielectric	-0.04301914	Eh
Nuclear Repulsion	2705.87916694	Eh
Dispersion correction	-0.029202714	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License