lactofen_CONF250_water

Title:	lactofen_CONF250_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363090
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_CONF250_water
Cl	-0.932412	2.952897	-2.159175
F	-5.574654	1.085646	-0.487994
F	-4.638282	-0.821346	-0.175636
F	-5.294975	0.340017	1.510032
O	2.394579	-2.228739	0.544162
O	0.360648	2.829248	0.461574
O	-0.158657	-2.618027	0.268585
O	2.101901	-1.825141	-1.638686
O	0.121494	-4.600700	-0.743659
O	4.915780	-1.285201	-0.521146
O	6.055476	0.399887	0.125519
N	5.006389	-0.139157	-0.133819
C	2.562927	-0.016028	-0.167073
C	1.988398	-3.588984	0.358999
C	1.462568	2.060610	0.301970
C	3.786161	0.612518	0.021571
C	1.395911	0.713144	-0.030192
C	2.690809	2.689082	0.483749
C	2.376119	-1.455105	-0.527689
C	-0.871131	2.229903	0.430447
C	3.851937	1.963048	0.342598
C	-3.381916	1.085764	0.364098
C	2.135942	-4.293093	1.692478
C	-1.607677	2.241591	-0.746798
C	-1.381674	1.632880	1.568101
C	0.547812	-3.657489	-0.124208
C	-2.870780	1.678164	-0.782513
C	-2.639355	1.056686	1.537068
C	-4.725093	0.427833	0.306235
C	-1.521822	-2.475903	-0.180000
C	-1.584296	-1.871291	-1.562872
H	2.619613	-4.071470	-0.390255
H	0.443871	0.218783	-0.175840
H	2.731943	3.740323	0.733977
H	4.803765	2.454682	0.481285
H	1.835140	-5.334475	1.590142
H	1.521190	-3.830337	2.463832
H	3.176831	-4.277589	2.012418
H	-0.795238	1.621637	2.477274
H	-3.434537	1.700389	-1.705538
H	-3.022534	0.591037	2.434029
H	-1.978145	-1.815297	0.554453
H	-2.034217	-3.437139	-0.134194
H	-1.130636	-2.516469	-2.314737
H	-1.094637	-0.897459	-1.595900
H	-2.628046	-1.728209	-1.840815

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	1.719520
F2	C29	1.336141
F3	C29	1.341709
F4	C29	1.334768
O5	C14	1.431620
O5	C19	1.322012
O6	C15	1.352962
O6	C20	1.370205
O7	C30	1.442098
O7	C26	1.316763
O8	C19	1.202679
O9	C26	1.206281
O10	N12	1.213115
O11	N12	1.207646
N12	C16	1.441568
C13	C16	1.388149
C13	C17	1.382879
C13	C19	1.495287
C14	C23	1.515158
C14	C26	1.521010
C14	H32	1.092065
C15	C18	1.391617
C15	C17	1.389403
C16	C21	1.389718
C17	H33	1.082583
C18	C21	1.376687
C18	H34	1.081394
C20	C25	1.382515
C20	C24	1.388720
C21	H35	1.080238
C22	C29	1.496778
C22	C28	1.388561
C22	C27	1.388133
C23	H38	1.089060
C23	H37	1.089518
C23	H36	1.088775
C24	C27	1.383530
C25	H39	1.081956
C25	C28	1.383736
C27	H40	1.081800
C28	H41	1.080830
C30	H43	1.090239
C30	H42	1.088142
C30	C31	1.510561
C31	H44	1.089662
C31	H46	1.089559
C31	H45	1.090507

Solvation input


CPCM Dielectric	-0.04755350Eh
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	-2074.25529909	Eh
Nuclear Repulsion	3471.48816750	Eh
Electronic Energy	-5545.74346659	Eh
One Electron Energy	-9754.52868648	Eh
Two Electron Energy	4208.78521989	Eh
Potential Energy	-4141.80672499	Eh
Kinetic Energy	2067.55142590	Eh
Virial Ratio	2.00324242
Dispersion correction	-0.029172358	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.33796	-18.00941	-1.67145
y	-20.27788	22.38380	2.10592
z	7.31886	-4.80056	2.51830
μ [Debye]			9.36351

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.25529909	Eh
Final Single Point Energy	-2074.28447145
CPCM Dielectric	-0.0475535	Eh
Nuclear Repulsion	3471.4881675	Eh
Dispersion correction	-0.029172358	Eh

Report data

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