Pyridalyl_CONF110_octanol

Title:	Pyridalyl_CONF110_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352044
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H14Cl4F3NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
Pyridalyl_CONF110_octanol
Cl	-2.885986	0.586018	-2.873403
Cl	-0.910311	4.130977	0.658087
Cl	6.034487	-2.048741	0.149168
Cl	5.696134	0.775610	0.632608
F	-0.655386	-4.610352	0.537116
F	-0.042890	-3.421884	-1.141449
F	1.144505	-3.445282	0.654802
O	-2.979105	2.973926	-1.148031
O	-3.131879	0.859862	1.944007
O	1.576862	-0.087668	-0.755290
N	-2.933753	-1.041656	0.673176
C	-4.619348	1.585462	0.119880
C	-3.926066	2.938706	-0.069884
C	-4.486804	1.015036	1.518504
C	-1.853952	2.242932	-1.013578
C	-1.663169	1.077129	-1.759973
C	-0.795836	2.636352	-0.200927
C	-2.417027	-0.180882	1.527241
C	0.506005	0.724196	-0.811084
C	-0.512281	0.322083	-1.670167
C	0.375669	1.902289	-0.086687
C	-1.125951	-0.307845	2.053680
C	-0.891843	-2.274160	0.720869
C	-0.361692	-1.372559	1.643612
C	-2.183788	-2.059427	0.272921
C	-0.112038	-3.431197	0.198392
C	2.659882	0.268218	0.083449
C	3.651604	-0.843340	-0.009268
C	4.948810	-0.717538	0.218394
H	-5.689695	1.693547	-0.071069
H	-4.268146	0.856257	-0.607990
H	-3.448928	3.266059	0.856763
H	-4.651079	3.706671	-0.334285
H	-5.022205	0.066233	1.591780
H	-4.920900	1.696759	2.250774
H	-0.399906	-0.582383	-2.253060
H	1.158356	2.264157	0.565211
H	-0.749231	0.414635	2.764488
H	0.637501	-1.492058	2.040570
H	-2.646927	-2.733414	-0.440264
H	2.325208	0.381893	1.122435
H	3.094036	1.223264	-0.229708
H	3.267221	-1.830692	-0.236970

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	C16	1.725166
Cl2	C17	1.727690
Cl3	C29	1.719182
Cl4	C29	1.720336
F5	C26	1.341778
F6	C26	1.341656
F7	C26	1.336940
O8	C13	1.435401
O8	C15	1.348480
O9	C14	1.428619
O9	C18	1.329607
O10	C27	1.415299
O10	C19	1.344980
N11	C25	1.326088
N11	C18	1.318091
C12	C14	1.516279
C12	C13	1.532292
C12	H30	1.092605
C12	H31	1.088521
C13	H32	1.092472
C13	H33	1.088725
C14	H35	1.090598
C14	H34	1.091902
C15	C17	1.390967
C15	C16	1.397355
C16	C20	1.379385
C17	C21	1.387200
C18	C22	1.400048
C19	C21	1.389115
C19	C20	1.391627
C20	H36	1.081874
C21	H37	1.080980
C22	H38	1.081269
C22	C24	1.373267
C23	C25	1.384157
C23	C24	1.394776
C23	C26	1.489904
C24	H39	1.081777
C25	H40	1.085076
C27	H41	1.097461
C27	H42	1.094838
C27	C28	1.492538
C28	C29	1.323027
C28	H43	1.083726

Solvation input


CPCM Dielectric	-0.02413807Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-3115.27015066	Eh
Nuclear Repulsion	3702.41460186	Eh
Electronic Energy	-6817.68475252	Eh
One Electron Energy	-11661.37228546	Eh
Two Electron Energy	4843.68753294	Eh
Potential Energy	-6222.97603867	Eh
Kinetic Energy	3107.70588801	Eh
Virial Ratio	2.00243403
Dispersion correction	-0.031500101	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.15151	30.68304	-0.46847
y	14.43284	-13.92566	0.50718
z	8.46492	-6.89374	1.57119
μ [Debye]			4.36222

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3115.27015066	Eh
Final Single Point Energy	-3115.30165077
CPCM Dielectric	-0.02413807	Eh
Nuclear Repulsion	3702.41460186	Eh
Dispersion correction	-0.031500101	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License