Pyridalyl_CONF15_octanol

Title:	Pyridalyl_CONF15_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352039
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_CONF15_octanol
Cl	-2.515255	2.019762	-3.187187
Cl	0.016259	2.798972	1.498799
Cl	5.404997	1.285574	-0.452127
Cl	3.993275	-0.240586	1.542444
F	-0.655455	-4.981043	1.200573
F	0.468718	-4.073796	-0.388560
F	1.122000	-3.857907	1.653558
O	-2.024959	3.366447	-0.658598
O	-3.133702	0.633146	1.198467
O	1.149841	-1.022535	-1.671053
N	-2.490281	-1.259143	0.083842
C	-4.225216	2.481592	0.142344
C	-3.019273	3.375833	0.373616
C	-3.968494	0.987237	0.095285
C	-1.243307	2.282579	-0.833837
C	-1.339599	1.543540	-2.016746
C	-0.258684	1.880705	0.061860
C	-2.378169	-0.457102	1.122683
C	0.420300	0.065310	-1.346525
C	-0.529220	0.460548	-2.285166
C	0.559335	0.783082	-0.167225
C	-1.486529	-0.690115	2.177560
C	-0.776823	-2.641871	0.994924
C	-0.681261	-1.800344	2.105810
C	-1.700897	-2.322566	0.017057
C	0.039815	-3.880920	0.868362
C	2.287720	-1.349439	-0.893685
C	3.375268	-0.339141	-1.078411
C	4.143970	0.163230	-0.124805
H	-4.919461	2.711734	0.956099
H	-4.736637	2.756002	-0.783234
H	-2.573101	3.163327	1.345331
H	-3.359311	4.410671	0.403543
H	-3.506441	0.692062	-0.844192
H	-4.913942	0.441762	0.164659
H	-0.635382	-0.090415	-3.210667
H	1.285990	0.520301	0.587838
H	-1.430307	-0.006564	3.013544
H	0.020153	-2.000325	2.904999
H	-1.826616	-2.946222	-0.861064
H	2.627939	-2.310717	-1.281367
H	2.026740	-1.500674	0.156385
H	3.565819	-0.021993	-2.097804

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	1.725945
Cl2	C17	1.727311
Cl3	C29	1.719589
Cl4	C29	1.722061
F5	C26	1.343144
F6	C26	1.342018
F7	C26	1.337231
O8	C15	1.347761
O8	C13	1.433253
O9	C14	1.428030
O9	C18	1.328614
O10	C27	1.416311
O10	C19	1.349428
N11	C25	1.326068
N11	C18	1.317205
C12	C14	1.516976
C12	C13	1.519030
C12	H30	1.094138
C12	H31	1.092496
C13	H32	1.090164
C13	H33	1.089684
C14	H34	1.087768
C14	H35	1.093722
C15	C16	1.398115
C15	C17	1.390417
C16	C20	1.378998
C17	C21	1.387952
C18	C22	1.400744
C19	C21	1.387543
C19	C20	1.392425
C20	H36	1.082304
C21	H37	1.080371
C22	C24	1.373395
C22	H38	1.081329
C23	C24	1.396914
C23	C25	1.382784
C23	C26	1.489348
C24	H39	1.081978
C25	H40	1.084366
C27	H42	1.092534
C27	C28	1.495856
C27	H41	1.090918
C28	H43	1.084461
C28	C29	1.323875

Solvation input


CPCM Dielectric	-0.02158518Eh
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	-3115.27136795	Eh
Nuclear Repulsion	3791.15157164	Eh
Electronic Energy	-6906.42293959	Eh
One Electron Energy	-11839.20312837	Eh
Two Electron Energy	4932.78018879	Eh
Potential Energy	-6222.97751388	Eh
Kinetic Energy	3107.70614593	Eh
Virial Ratio	2.00243434
Dispersion correction	-0.033256275	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.59565	27.18556	-0.41009
y	9.53940	-9.74131	-0.20191
z	-1.06910	1.68984	0.62074
μ [Debye]			1.95942

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3115.27136795	Eh
Final Single Point Energy	-3115.30462423
CPCM Dielectric	-0.02158518	Eh
Nuclear Repulsion	3791.15157164	Eh
Dispersion correction	-0.033256275	Eh

Report data

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