lactofen_CONF690_water

Title:	lactofen_CONF690_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363047
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_CONF690_water
Cl	-3.907183	0.023534	-1.370336
F	-4.172953	5.982545	-0.272240
F	-5.892678	4.808133	-0.816788
F	-5.479966	5.226293	1.253073
O	1.936387	-3.180125	0.582941
O	-1.735796	0.301937	0.531584
O	4.224531	-4.180386	-0.356198
O	3.353056	-1.832904	1.668334
O	4.762732	-4.957822	1.673080
O	4.211670	1.015834	-1.172153
O	4.084748	-1.108957	-0.979981
N	3.611246	0.002909	-0.901943
C	1.651969	-0.888106	0.291991
C	2.496435	-4.321520	1.243413
C	-0.430315	0.303682	0.172792
C	2.234131	0.115079	-0.481294
C	0.313836	-0.787151	0.615282
C	0.153417	1.294245	-0.605024
C	2.432340	-2.000517	0.911755
C	-2.478647	1.441555	0.410905
C	1.494238	1.195999	-0.925438
C	-4.073817	3.685182	0.179625
C	1.693544	-5.530519	0.809344
C	-3.566591	1.435393	-0.448618
C	-2.189860	2.570163	1.162447
C	3.963290	-4.501833	0.892535
C	-4.377113	2.554503	-0.560885
C	-2.983066	3.693656	1.043169
C	-4.910879	4.921518	0.079580
C	5.576776	-4.352810	-0.832493
C	5.591739	-4.080651	-2.313886
H	2.422863	-4.191246	2.324931
H	-0.162050	-1.538252	1.232784
H	-0.415615	2.133160	-0.981137
H	1.942472	1.954174	-1.551739
H	1.746287	-5.687114	-0.267424
H	0.650378	-5.411361	1.099157
H	2.076863	-6.420153	1.306783
H	-1.345157	2.566650	1.838995
H	-5.223276	2.527274	-1.233243
H	-2.743558	4.569327	1.631989
H	5.906329	-5.371583	-0.624462
H	6.231374	-3.663905	-0.296121
H	6.607822	-4.218872	-2.682786
H	5.290731	-3.060144	-2.547616
H	4.945445	-4.770531	-2.856364

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	1.720149
F2	C29	1.339437
F3	C29	1.334264
F4	C29	1.339341
O5	C19	1.321198
O5	C14	1.432711
O6	C20	1.365694
O6	C15	1.353889
O7	C30	1.444006
O7	C26	1.315640
O8	C19	1.203422
O9	C26	1.206766
O10	N12	1.208114
O11	N12	1.211008
N12	C16	1.444290
C13	C17	1.380329
C13	C16	1.394009
C13	C19	1.493501
C14	C23	1.514836
C14	C26	1.518977
C14	H32	1.091817
C15	C18	1.388148
C15	C17	1.392650
C16	C21	1.383146
C17	H33	1.082557
C18	H34	1.081220
C18	C21	1.382070
C20	C24	1.386521
C20	C25	1.386351
C21	H35	1.080739
C22	C28	1.391229
C22	C29	1.496399
C22	C27	1.385200
C23	H36	1.089373
C23	H38	1.088957
C23	H37	1.089213
C24	C27	1.386347
C25	H39	1.082244
C25	C28	1.380449
C27	H40	1.081110
C28	H41	1.082069
C30	C31	1.506260
C30	H42	1.090771
C30	H43	1.091230
C31	H45	1.089344
C31	H44	1.089778
C31	H46	1.089914

Solvation input


CPCM Dielectric	-0.05002293Eh
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	-2074.25539734	Eh
Nuclear Repulsion	3211.61554112	Eh
Electronic Energy	-5285.87093846	Eh
One Electron Energy	-9236.05780661	Eh
Two Electron Energy	3950.18686816	Eh
Potential Energy	-4141.79945158	Eh
Kinetic Energy	2067.54405424	Eh
Virial Ratio	2.00324605
Dispersion correction	-0.023544283	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	45.97555	-48.56069	-2.58514
y	-44.03593	44.35600	0.32007
z	-1.43659	0.80328	-0.63331
μ [Debye]			6.81395

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.25539734	Eh
Final Single Point Energy	-2074.27894162
CPCM Dielectric	-0.05002293	Eh
Nuclear Repulsion	3211.61554112	Eh
Dispersion correction	-0.023544283	Eh

Report data

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