lactofen_CONF370_octanol

Title:	lactofen_CONF370_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363201
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_CONF370_octanol
Cl	-1.516780	1.817744	3.105744
F	-5.037447	0.632374	-1.807536
F	-5.736618	0.829842	0.216713
F	-5.641791	2.555248	-1.065025
O	2.944847	-2.321133	-0.146620
O	0.252561	2.542213	0.918701
O	0.919807	-3.593336	0.873221
O	1.322879	-1.959221	-1.646263
O	1.199740	-5.392558	-0.434768
O	4.452102	-0.940954	-2.022584
O	5.757722	0.340634	-0.916939
N	4.659637	-0.056245	-1.223061
C	2.306695	-0.114218	-0.515127
C	2.902997	-3.725269	-0.402878
C	1.302072	1.864133	0.394333
C	3.511877	0.575204	-0.609135
C	1.195815	0.538031	-0.013513
C	2.512054	2.538982	0.315703
C	2.141973	-1.556419	-0.865427
C	-1.007647	2.243016	0.498296
C	3.621670	1.889837	-0.187472
C	-3.603167	1.693332	-0.282865
C	4.020259	-4.363705	0.399050
C	-1.962587	1.903481	1.445574
C	-1.353749	2.312384	-0.843167
C	1.564590	-4.326107	-0.010447
C	-3.266254	1.635569	1.060035
C	-2.648668	2.036871	-1.234455
C	-5.006365	1.424480	-0.728683
C	-0.366493	-4.042925	1.339731
C	-1.471509	-3.675732	0.378427
H	3.056555	-3.913380	-1.468726
H	0.261049	-0.000067	0.084781
H	2.581169	3.570937	0.632652
H	4.555514	2.425877	-0.281573
H	3.872920	-4.238333	1.471657
H	4.978608	-3.925753	0.121800
H	4.065316	-5.429048	0.178577
H	-0.610028	2.587815	-1.580077
H	-3.994660	1.374275	1.815201
H	-2.901980	2.098098	-2.284510
H	-0.500076	-3.535672	2.293626
H	-0.340481	-5.116351	1.531184
H	-2.427179	-3.973288	0.812252
H	-1.371968	-4.182721	-0.580842
H	-1.508202	-2.600262	0.202626

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	1.721121
F2	C29	1.338776
F3	C29	1.334405
F4	C29	1.339973
O5	C19	1.321392
O5	C14	1.427942
O6	C20	1.361757
O6	C15	1.355075
O7	C26	1.316650
O7	C30	1.440253
O8	C19	1.201195
O9	C26	1.204359
O10	N12	1.210379
O11	N12	1.207068
N12	C16	1.446716
C13	C16	1.391619
C13	C17	1.382425
C13	C19	1.493247
C14	H32	1.093160
C14	C23	1.516233
C14	C26	1.518664
C15	C18	1.387682
C15	C17	1.391465
C16	C21	1.384960
C17	H33	1.083051
C18	C21	1.380515
C18	H34	1.081742
C20	C24	1.387274
C20	C25	1.387127
C21	H35	1.080860
C22	C29	1.496663
C22	C27	1.385723
C22	C28	1.390903
C23	H37	1.089542
C23	H38	1.088850
C23	H36	1.089914
C24	C27	1.385628
C25	C28	1.380518
C25	H39	1.082598
C27	H40	1.081261
C28	H41	1.081911
C30	C31	1.509966
C30	H42	1.088607
C30	H43	1.090676
C31	H44	1.090894
C31	H46	1.090361
C31	H45	1.089561

Solvation input


CPCM Dielectric	-0.03755224Eh
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	-2074.26483731	Eh
Nuclear Repulsion	3341.98053599	Eh
Electronic Energy	-5416.24537331	Eh
One Electron Energy	-9496.32994342	Eh
Two Electron Energy	4080.08457012	Eh
Potential Energy	-4141.83293135	Eh
Kinetic Energy	2067.56809403	Eh
Virial Ratio	2.00323895
Dispersion correction	-0.024574490	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.94431	-26.34944	-0.40513
y	-27.90693	29.77130	1.86437
z	1.15110	0.35827	1.50937
μ [Debye]			6.18353

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26483731	Eh
Final Single Point Energy	-2074.2894118
CPCM Dielectric	-0.03755224	Eh
Nuclear Repulsion	3341.98053599	Eh
Dispersion correction	-0.024574490	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License