lactofen_CONF231_octanol

Title:	lactofen_CONF231_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363254
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_CONF231_octanol
Cl	-1.172279	3.334404	-1.943887
F	-4.651534	-0.755888	0.024982
F	-5.238570	0.368379	1.760728
F	-5.610369	1.153380	-0.207833
O	2.423516	-2.229228	0.427252
O	0.366282	2.871101	0.487299
O	-0.133565	-2.750500	0.152197
O	2.071283	-1.704017	-1.717467
O	0.280482	-4.561045	-1.104952
O	4.924868	-1.230966	-0.534333
O	6.034699	0.367173	0.344212
N	5.002085	-0.130673	-0.032810
C	2.559555	0.024053	-0.164593
C	2.067420	-3.588932	0.158106
C	1.463413	2.094231	0.348002
C	3.780574	0.626791	0.107826
C	1.396669	0.764953	-0.050961
C	2.689825	2.697415	0.607456
C	2.371515	-1.395623	-0.596167
C	-0.864896	2.281978	0.511612
C	3.847942	1.962007	0.485678
C	-3.381979	1.146508	0.543069
C	2.201555	-4.356106	1.457651
C	-1.710237	2.439887	-0.578114
C	-1.276424	1.554371	1.615260
C	0.642184	-3.683645	-0.364924
C	-2.976142	1.879218	-0.562955
C	-2.534951	0.981750	1.631927
C	-4.724110	0.483722	0.532963
C	-1.517960	-2.700777	-0.237067
C	-1.706331	-1.996525	-1.559313
H	2.735023	-4.008782	-0.597758
H	0.446784	0.293769	-0.270339
H	2.731423	3.738028	0.900104
H	4.799504	2.434530	0.682623
H	3.233707	-4.335567	1.805616
H	1.926106	-5.397866	1.297807
H	1.558689	-3.945942	2.236407
H	-0.610773	1.438068	2.460973
H	-3.623613	2.013346	-1.419100
H	-2.839637	0.412871	2.499754
H	-2.004211	-2.148637	0.565628
H	-1.938725	-3.707122	-0.253044
H	-1.316573	-0.978095	-1.529507
H	-2.772281	-1.938261	-1.780061
H	-1.229712	-2.526737	-2.383216

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	1.718981
F2	C29	1.341620
F3	C29	1.336181
F4	C29	1.335169
O5	C14	1.431097
O5	C19	1.320980
O6	C15	1.351528
O6	C20	1.365085
O7	C30	1.438940
O7	C26	1.319076
O8	C19	1.201066
O9	C26	1.203454
O10	N12	1.211665
O11	N12	1.206768
N12	C16	1.444167
C13	C16	1.388666
C13	C17	1.383528
C13	C19	1.495692
C14	C23	1.515046
C14	C26	1.521127
C14	H32	1.092382
C15	C18	1.391127
C15	C17	1.389463
C16	C21	1.389285
C17	H33	1.082785
C18	C21	1.377276
C18	H34	1.081780
C20	C25	1.384488
C20	C24	1.388178
C21	H35	1.080526
C22	C28	1.389321
C22	C29	1.496898
C22	C27	1.387392
C23	H36	1.089422
C23	H38	1.089941
C23	H37	1.089351
C24	C27	1.384592
C25	C28	1.382774
C25	H39	1.082519
C27	H40	1.081755
C28	H41	1.081471
C30	H43	1.090884
C30	H42	1.088861
C30	C31	1.509897
C31	H44	1.090871
C31	H45	1.090126
C31	H46	1.089544

Solvation input


CPCM Dielectric	-0.03923600Eh
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	-2074.26406471	Eh
Nuclear Repulsion	3445.84788224	Eh
Electronic Energy	-5520.11194694	Eh
One Electron Energy	-9703.43203043	Eh
Two Electron Energy	4183.32008348	Eh
Potential Energy	-4141.83193761	Eh
Kinetic Energy	2067.56787291	Eh
Virial Ratio	2.00323868
Dispersion correction	-0.028016962	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.82266	-18.31882	-1.49617
y	-22.36649	24.11447	1.74798
z	5.50070	-3.05408	2.44661
μ [Debye]			8.53676

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26406471	Eh
Final Single Point Energy	-2074.29208167
CPCM Dielectric	-0.039236	Eh
Nuclear Repulsion	3445.84788224	Eh
Dispersion correction	-0.028016962	Eh

Report data

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