Pyridalyl_CONF16_octanol

Title:	Pyridalyl_CONF16_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352038
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_CONF16_octanol
Cl	-2.139417	1.470389	3.019539
Cl	0.072517	3.119302	-1.596560
Cl	5.789833	1.462008	-0.013655
Cl	4.406101	0.205710	-2.205024
F	0.487360	-3.525820	-1.219629
F	0.323095	-3.954614	0.884859
F	-0.954405	-4.955065	-0.516045
O	-1.823892	3.241806	0.617449
O	-4.221087	0.198759	0.169693
O	1.579142	-1.079075	0.893307
N	-2.527211	-0.798976	-1.012206
C	-3.380332	2.186922	-1.022262
C	-3.197141	2.993160	0.263600
C	-4.449387	1.117307	-0.903413
C	-0.997686	2.179938	0.679074
C	-1.022168	1.250562	1.720932
C	-0.026433	1.984691	-0.298018
C	-3.279432	-0.733965	0.065618
C	0.794400	0.009023	0.769013
C	-0.150687	0.182616	1.776702
C	0.870325	0.926692	-0.271045
C	-3.154630	-1.628437	1.138736
C	-1.399071	-2.687646	-0.094105
C	-2.205248	-2.614471	1.046121
C	-1.603189	-1.751326	-1.088511
C	-0.386262	-3.770793	-0.236724
C	2.701466	-1.240230	0.045245
C	3.771900	-0.249274	0.373358
C	4.541212	0.384172	-0.498137
H	-3.671807	2.844512	-1.844157
H	-2.451018	1.714623	-1.336581
H	-3.703964	2.513989	1.103215
H	-3.628583	3.987864	0.162804
H	-4.554302	0.580420	-1.848529
H	-5.415948	1.563552	-0.667481
H	-0.195240	-0.517903	2.600013
H	1.589589	0.837812	-1.072442
H	-3.790724	-1.543228	2.008792
H	-2.094131	-3.319808	1.860178
H	-1.010208	-1.751617	-1.995020
H	2.416438	-1.221421	-1.009421
H	3.069929	-2.245160	0.258627
H	3.955424	-0.070425	1.427301

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	1.727122
Cl2	C17	1.727236
Cl3	C29	1.719159
Cl4	C29	1.721501
F5	C26	1.337658
F6	C26	1.339748
F7	C26	1.342873
O8	C13	1.439738
O8	C15	1.346840
O9	C14	1.430877
O9	C18	1.329481
O10	C27	1.415907
O10	C19	1.347303
N11	C25	1.329139
N11	C18	1.315966
C12	C14	1.516931
C12	C13	1.528731
C12	H31	1.088801
C12	H30	1.092197
C13	H32	1.091525
C13	H33	1.088916
C14	H35	1.090431
C14	H34	1.092016
C15	C17	1.391461
C15	C16	1.396355
C16	C20	1.379528
C17	C21	1.387179
C18	C22	1.402583
C19	C21	1.389101
C19	C20	1.392394
C20	H36	1.081921
C21	H37	1.080499
C22	C24	1.371921
C22	H38	1.081145
C23	C25	1.381015
C23	C24	1.398353
C23	C26	1.489741
C24	H39	1.082837
C25	H40	1.083229
C27	H42	1.091412
C27	H41	1.092664
C27	C28	1.495152
C28	H43	1.084649
C28	C29	1.323857

Solvation input


CPCM Dielectric	-0.02212854Eh
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	-3115.27028476	Eh
Nuclear Repulsion	3750.44510925	Eh
Electronic Energy	-6865.71539402	Eh
One Electron Energy	-11758.18679412	Eh
Two Electron Energy	4892.47140010	Eh
Potential Energy	-6222.96610561	Eh
Kinetic Energy	3107.69582084	Eh
Virial Ratio	2.00243732
Dispersion correction	-0.032069195	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.21910	28.34427	-0.87483
y	6.33850	-7.01124	-0.67274
z	1.44614	-1.37162	0.07452
μ [Debye]			2.81147

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3115.27028476	Eh
Final Single Point Energy	-3115.30235396
CPCM Dielectric	-0.02212854	Eh
Nuclear Repulsion	3750.44510925	Eh
Dispersion correction	-0.032069195	Eh

Report data

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