lactofen_CONF225_water

Title:	lactofen_CONF225_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363103
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_CONF225_water
Cl	-1.249867	1.966302	2.737465
F	-5.816902	1.431890	0.168387
F	-5.391872	1.435347	-1.938098
F	-5.035249	-0.336733	-0.772837
O	2.664582	-2.242370	0.221314
O	0.288180	2.715756	0.378595
O	0.181243	-2.906352	0.370540
O	1.982304	-1.888010	-1.884733
O	0.505529	-5.016505	-0.302453
O	4.897844	-1.159461	-1.181023
O	6.014240	0.546130	-0.548771
N	4.971270	-0.031295	-0.741810
C	2.531627	-0.032835	-0.501436
C	2.414812	-3.643874	0.101274
C	1.393486	1.993566	0.086955
C	3.738731	0.652870	-0.437816
C	1.352941	0.642906	-0.239127
C	2.605492	2.673676	0.154439
C	2.396010	-1.486621	-0.830076
C	-0.957582	2.238829	0.075878
C	3.777595	2.001453	-0.108195
C	-3.551972	1.455655	-0.469625
C	3.010669	-4.317419	1.322383
C	-1.816395	1.903204	1.114520
C	-1.387637	2.151348	-1.236918
C	0.924499	-3.930692	0.018566
C	-3.119681	1.523426	0.847329
C	-2.684137	1.753401	-1.512076
C	-4.950290	1.001695	-0.754377
C	-1.254377	-3.049787	0.352074
C	-1.851889	-1.685731	0.580544
H	2.884706	-4.037273	-0.803375
H	0.413166	0.107032	-0.272947
H	2.625123	3.725348	0.405219
H	4.715023	2.536719	-0.069718
H	4.083601	-4.134109	1.363678
H	2.859251	-5.393473	1.257659
H	2.554032	-3.958818	2.244732
H	-0.712993	2.408366	-2.043178
H	-3.776907	1.275753	1.670136
H	-3.002632	1.695081	-2.543399
H	-1.547530	-3.749978	1.136091
H	-1.568838	-3.458180	-0.609258
H	-1.596699	-0.997812	-0.226345
H	-1.528817	-1.254350	1.528273
H	-2.937313	-1.776086	0.607974

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	1.720141
F2	C29	1.337003
F3	C29	1.335756
F4	C29	1.341249
O5	C14	1.428639
O5	C19	1.322387
O6	C20	1.367852
O6	C15	1.352151
O7	C30	1.442886
O7	C26	1.313616
O8	C19	1.201901
O9	C26	1.207302
O10	N12	1.212872
O11	N12	1.207671
N12	C16	1.442098
C13	C16	1.389726
C13	C17	1.383739
C13	C19	1.496626
C14	C23	1.516514
C14	H32	1.092682
C14	C26	1.519914
C15	C18	1.391425
C15	C17	1.390056
C16	C21	1.388826
C17	H33	1.082350
C18	C21	1.376476
C18	H34	1.081337
C20	C24	1.388878
C20	C25	1.384209
C21	H35	1.080167
C22	C27	1.387745
C22	C28	1.388702
C22	C29	1.497483
C23	H37	1.088581
C23	H36	1.089262
C23	H38	1.089881
C24	C27	1.383538
C25	C28	1.383830
C25	H39	1.082247
C27	H40	1.081804
C28	H41	1.080957
C30	H43	1.090793
C30	C31	1.506608
C30	H42	1.091279
C31	H45	1.090255
C31	H46	1.089524
C31	H44	1.090607

Solvation input


CPCM Dielectric	-0.04642586Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2074.25677104	Eh
Nuclear Repulsion	3417.27367212	Eh
Electronic Energy	-5491.53044316	Eh
One Electron Energy	-9646.18727320	Eh
Two Electron Energy	4154.65683004	Eh
Potential Energy	-4141.78862152	Eh
Kinetic Energy	2067.53185048	Eh
Virial Ratio	2.00325263
Dispersion correction	-0.027853152	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.90878	-21.27639	-1.36761
y	-20.28855	22.56722	2.27867
z	2.54098	-1.32279	1.21819
μ [Debye]			7.43086

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.25677104	Eh
Final Single Point Energy	-2074.28462419
CPCM Dielectric	-0.04642586	Eh
Nuclear Repulsion	3417.27367212	Eh
Dispersion correction	-0.027853152	Eh

Report data

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