lactofen_CONF233_octanol

Title:	lactofen_CONF233_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363253
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H15ClF3NO7
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
lactofen_CONF233_octanol
Cl	-0.877689	2.846828	-2.072376
F	-5.513632	0.964958	-0.474777
F	-4.584004	-0.851751	0.199147
F	-5.364805	0.546123	1.630377
O	2.372078	-2.205605	0.502532
O	0.362149	2.877258	0.584999
O	-0.171924	-2.676308	0.170375
O	2.075861	-1.719248	-1.660652
O	0.213494	-4.563333	-0.979663
O	4.888964	-1.240300	-0.525489
O	6.041418	0.445843	0.094624
N	4.989166	-0.094906	-0.142661
C	2.543198	0.033958	-0.129983
C	2.006389	-3.566549	0.254902
C	1.455578	2.106454	0.392615
C	3.771244	0.657736	0.041145
C	1.380218	0.762525	0.047850
C	2.689519	2.729927	0.554225
C	2.351915	-1.392957	-0.538236
C	-0.872441	2.292370	0.560037
C	3.845867	2.003392	0.380238
C	-3.382762	1.139709	0.510454
C	2.125960	-4.312072	1.568660
C	-1.582463	2.224975	-0.632099
C	-1.417291	1.784000	1.725183
C	0.585454	-3.656366	-0.281358
C	-2.841873	1.651674	-0.660872
C	-2.674599	1.206727	1.703814
C	-4.715140	0.456508	0.467546
C	-1.535076	-2.572127	-0.279390
C	-1.627964	-1.869650	-1.613520
H	2.676536	-4.005381	-0.488001
H	0.425520	0.267706	-0.078772
H	2.738270	3.778491	0.815673
H	4.802146	2.489921	0.507963
H	1.462362	-3.900310	2.328997
H	3.150985	-4.268864	1.935494
H	1.870504	-5.360348	1.419690
H	-0.854819	1.841895	2.648062
H	-3.378957	1.604280	-1.598719
H	-3.083320	0.811057	2.623358
H	-2.030536	-1.994797	0.498591
H	-1.998749	-3.558869	-0.311177
H	-2.678672	-1.746309	-1.877491
H	-1.153618	-2.438878	-2.412603
H	-1.175687	-0.877699	-1.578013

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	1.719827
F2	C29	1.335696
F3	C29	1.341930
F4	C29	1.335017
O5	C14	1.430810
O5	C19	1.320606
O6	C15	1.351568
O6	C20	1.366356
O7	C30	1.439210
O7	C26	1.318407
O8	C19	1.201037
O9	C26	1.203567
O10	N12	1.211827
O11	N12	1.206627
N12	C16	1.443464
C13	C16	1.387977
C13	C17	1.383820
C13	C19	1.496444
C14	C23	1.515276
C14	C26	1.521413
C14	H32	1.092509
C15	C18	1.391922
C15	C17	1.389492
C16	C21	1.389728
C17	H33	1.082741
C18	C21	1.376686
C18	H34	1.081766
C20	C25	1.383064
C20	C24	1.389195
C21	H35	1.080506
C22	C28	1.389278
C22	C27	1.388047
C22	C29	1.497944
C23	H37	1.089546
C23	H36	1.089964
C23	H38	1.089189
C24	C27	1.384058
C25	H39	1.082327
C25	C28	1.383663
C27	H40	1.081787
C28	H41	1.081281
C30	H43	1.090717
C30	H42	1.088138
C30	C31	1.510631
C31	H46	1.090771
C31	H44	1.090358
C31	H45	1.089751

Solvation input


CPCM Dielectric	-0.03899052Eh
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	-2074.26426346	Eh
Nuclear Repulsion	3468.18295275	Eh
Electronic Energy	-5542.44721621	Eh
One Electron Energy	-9748.17718186	Eh
Two Electron Energy	4205.72996565	Eh
Potential Energy	-4141.82504754	Eh
Kinetic Energy	2067.56078408	Eh
Virial Ratio	2.00324222
Dispersion correction	-0.028739077	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.97598	-17.59893	-1.62295
y	-20.18753	22.14666	1.95913
z	6.21053	-3.74060	2.46993
μ [Debye]			9.01272

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26426346	Eh
Final Single Point Energy	-2074.29300254
CPCM Dielectric	-0.03899052	Eh
Nuclear Repulsion	3468.18295275	Eh
Dispersion correction	-0.028739077	Eh

Report data

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