lactofen_CONF228_water

Title:	lactofen_CONF228_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363101
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_CONF228_water
Cl	-1.426542	2.899098	-2.601037
F	-4.980138	-0.378937	0.693736
F	-5.389244	1.353037	1.898075
F	-5.812821	1.388965	-0.208530
O	2.605567	-2.146474	-0.818840
O	0.292672	2.803220	-0.269107
O	0.093194	-2.984933	-0.951062
O	1.871652	-2.098090	1.296443
O	0.632622	-4.892304	0.099930
O	5.957785	0.462809	0.673556
O	4.803157	-1.323451	0.853025
N	4.906813	-0.131462	0.652244
C	2.493440	-0.068699	0.236751
C	2.369766	-3.561284	-0.904691
C	1.386469	2.037238	-0.047772
C	3.698201	0.608137	0.382564
C	1.333420	0.649566	0.013887
C	2.595620	2.710022	0.089261
C	2.329662	-1.552041	0.327128
C	-0.956974	2.313353	-0.017568
C	3.752305	1.993122	0.302284
C	-3.548211	1.461475	0.443689
C	3.414109	-4.377100	-0.177128
C	-1.892192	2.339811	-1.042278
C	-1.316939	1.850610	1.239086
C	0.938040	-3.890711	-0.496641
C	-3.194048	1.925106	-0.813432
C	-2.608509	1.416641	1.467740
C	-4.935132	0.961542	0.702376
C	-1.306417	-3.088400	-0.622590
C	-1.607989	-2.432749	0.703804
H	2.444206	-3.765658	-1.975780
H	0.398489	0.118876	-0.117456
H	2.625765	3.789721	0.037525
H	4.687293	2.520396	0.423157
H	3.349845	-4.294125	0.905684
H	4.408972	-4.069012	-0.495652
H	3.302325	-5.426343	-0.446067
H	-0.589792	1.835461	2.040844
H	-3.908347	1.961520	-1.624415
H	-2.870501	1.054980	2.452812
H	-1.622063	-4.131422	-0.640523
H	-1.814594	-2.570686	-1.433472
H	-1.281759	-1.391762	0.718688
H	-1.145705	-2.957596	1.539467
H	-2.687051	-2.441247	0.861487

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	1.720279
F2	C29	1.341262
F3	C29	1.337603
F4	C29	1.335207
O5	C14	1.436892
O5	C19	1.320120
O6	C20	1.365598
O6	C15	1.353554
O7	C30	1.441357
O7	C26	1.319355
O8	C19	1.203127
O9	C26	1.205141
O10	N12	1.207541
O11	N12	1.213217
N12	C16	1.442386
C13	C17	1.382469
C13	C16	1.389539
C13	C19	1.495090
C14	H32	1.092951
C14	C26	1.524751
C14	C23	1.511806
C15	C17	1.390054
C15	C18	1.390490
C16	C21	1.388364
C17	H33	1.083041
C18	C21	1.377405
C18	H34	1.081358
C20	C25	1.386681
C20	C24	1.387575
C21	H35	1.080199
C22	C28	1.390586
C22	C27	1.385907
C22	C29	1.496797
C23	H38	1.088914
C23	H36	1.087886
C23	H37	1.089095
C24	C27	1.385345
C25	H39	1.082492
C25	C28	1.381581
C27	H40	1.081315
C28	H41	1.081575
C30	H42	1.089885
C30	H43	1.088026
C30	C31	1.510015
C31	H44	1.091009
C31	H45	1.089726
C31	H46	1.090555

Solvation input


CPCM Dielectric	-0.04708068Eh
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	-2074.25310821	Eh
Nuclear Repulsion	3403.48035504	Eh
Electronic Energy	-5477.73346325	Eh
One Electron Energy	-9619.06518139	Eh
Two Electron Energy	4141.33171813	Eh
Potential Energy	-4141.78724266	Eh
Kinetic Energy	2067.53413444	Eh
Virial Ratio	2.00324975
Dispersion correction	-0.027220948	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.89410	-23.10211	-1.20802
y	-24.31084	26.50261	2.19177
z	3.40567	-4.48867	-1.08300
μ [Debye]			6.93125

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.25310821	Eh
Final Single Point Energy	-2074.28032916
CPCM Dielectric	-0.04708068	Eh
Nuclear Repulsion	3403.48035504	Eh
Dispersion correction	-0.027220948	Eh

Report data

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