Pyridalyl_CONF41_octanol

Title:	Pyridalyl_CONF41_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352028
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_CONF41_octanol
Cl	-1.804992	2.632561	-2.874007
Cl	-1.870187	3.221005	2.475664
Cl	5.681527	-2.297079	-0.341934
Cl	3.731442	-2.260784	-2.468228
F	1.781084	-2.172167	2.049823
F	0.623332	-3.978152	2.079478
F	1.428576	-3.253563	0.218556
O	-2.933360	3.504689	-0.337601
O	-3.672249	0.181915	0.535734
O	1.722018	0.613363	0.210692
N	-1.993688	-1.118687	-0.317677
C	-4.801642	1.884296	-0.699506
C	-4.175957	2.977492	0.148403
C	-4.045154	0.572416	-0.785370
C	-1.802814	2.785403	-0.193728
C	-1.132059	2.309341	-1.316489
C	-1.187211	2.548064	1.038552
C	-2.600826	-0.581913	0.717422
C	0.599456	1.325964	0.006155
C	0.051607	1.590462	-1.242684
C	-0.017201	1.825183	1.150021
C	-2.174618	-0.769763	2.040779
C	-0.377732	-2.070138	1.149000
C	-1.048190	-1.522144	2.247973
C	-0.898442	-1.842774	-0.108104
C	0.859727	-2.866634	1.364581
C	2.429600	0.120998	-0.911163
C	3.640268	-0.570072	-0.382215
C	4.260314	-1.572611	-0.982787
H	-5.791496	1.709281	-0.267753
H	-4.971007	2.237804	-1.718975
H	-4.079678	2.644712	1.182043
H	-4.845705	3.836780	0.154963
H	-3.166391	0.657188	-1.420816
H	-4.680545	-0.199513	-1.228245
H	0.509121	1.241126	-2.157546
H	0.428032	1.649661	2.120562
H	-2.710727	-0.318041	2.863919
H	-0.686400	-1.674479	3.257132
H	-0.432626	-2.251860	-0.996616
H	2.734584	0.947183	-1.566632
H	1.802719	-0.553755	-1.502594
H	4.065640	-0.185877	0.537347

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	1.727186
Cl2	C17	1.727599
Cl3	C29	1.719126
Cl4	C29	1.720414
F5	C26	1.341916
F6	C26	1.342547
F7	C26	1.336666
O8	C13	1.434637
O8	C15	1.347667
O9	C18	1.328304
O9	C14	1.427188
O10	C19	1.345281
O10	C27	1.414798
N11	C25	1.329581
N11	C18	1.314600
C12	C13	1.518390
C12	H31	1.092231
C12	C14	1.516798
C12	H30	1.094007
C13	H33	1.089487
C13	H32	1.090149
C14	H34	1.087751
C14	H35	1.093496
C15	C16	1.391812
C15	C17	1.397788
C16	C20	1.386831
C17	C21	1.379821
C18	C22	1.402931
C19	C21	1.392090
C19	C20	1.389135
C20	H36	1.080892
C21	H37	1.082123
C22	C24	1.370345
C22	H38	1.081215
C23	C25	1.379545
C23	C26	1.487342
C23	C24	1.399126
C24	H39	1.082820
C25	H40	1.083416
C27	C28	1.491000
C27	H42	1.094560
C27	H41	1.097833
C28	H43	1.083578
C28	C29	1.322962

Solvation input


CPCM Dielectric	-0.02294154Eh
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	-3115.27336815	Eh
Nuclear Repulsion	3750.47200784	Eh
Electronic Energy	-6865.74537599	Eh
One Electron Energy	-11758.06619860	Eh
Two Electron Energy	4892.32082261	Eh
Potential Energy	-6222.98529817	Eh
Kinetic Energy	3107.71193002	Eh
Virial Ratio	2.00243312
Dispersion correction	-0.032172425	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.80083	30.88299	-0.91783
y	16.12820	-15.80577	0.32243
z	-0.50841	0.62496	0.11655
μ [Debye]			2.49040

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3115.27336815	Eh
Final Single Point Energy	-3115.30554057
CPCM Dielectric	-0.02294154	Eh
Nuclear Repulsion	3750.47200784	Eh
Dispersion correction	-0.032172425	Eh

Report data

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