lactofen_CONF102_octanol

Title:	lactofen_CONF102_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363332
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_CONF102_octanol
Cl	-0.513299	1.860161	-2.568542
F	-5.694376	1.275300	0.944903
F	-5.579420	1.150952	-1.197568
F	-4.865712	-0.476141	0.011410
O	2.247544	-1.971313	-0.481420
O	0.233661	3.111480	-0.002229
O	-0.297691	-2.598530	-0.155047
O	1.897829	-1.682230	1.711425
O	0.243427	-4.482573	0.933363
O	5.891960	0.576377	-0.059485
O	4.760387	-1.104350	0.613359
N	4.850820	0.045456	0.241391
C	2.407382	0.197023	0.357106
C	1.910622	-3.363559	-0.393446
C	1.326187	2.316834	0.062307
C	3.633847	0.818278	0.160700
C	1.250090	0.953469	0.315838
C	2.556969	2.936527	-0.126038
C	2.203938	-1.259986	0.629062
C	-1.008947	2.545075	-0.009550
C	3.710590	2.185198	-0.074936
C	-3.560954	1.475826	-0.034135
C	2.994144	-4.197671	0.253808
C	-1.498573	1.934739	-1.160747
C	-1.795654	2.614161	1.124621
C	0.533884	-3.545102	0.237761
C	-2.772047	1.398074	-1.175811
C	-3.075674	2.083516	1.114376
C	-4.927749	0.861922	-0.065204
C	-1.640265	-2.573257	0.363319
C	-1.712317	-1.837669	1.680193
H	1.812767	-3.665503	-1.440115
H	0.296294	0.467523	0.478744
H	2.607693	4.001452	-0.309580
H	4.665266	2.672101	-0.213114
H	2.768982	-5.254305	0.114114
H	3.103703	-4.011671	1.320038
H	3.948065	-4.005822	-0.236667
H	-1.406822	3.090010	2.015315
H	-3.134705	0.925984	-2.079635
H	-3.673072	2.151589	2.012581
H	-2.032662	-3.587117	0.449027
H	-2.218096	-2.053992	-0.399820
H	-1.148527	-2.340952	2.465674
H	-2.753553	-1.787948	2.001707
H	-1.345526	-0.814493	1.588740

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	1.719946
F2	C29	1.333760
F3	C29	1.338081
F4	C29	1.341690
O5	C14	1.435132
O5	C19	1.319492
O6	C20	1.365629
O6	C15	1.352494
O7	C30	1.439391
O7	C26	1.319778
O8	C19	1.201458
O9	C26	1.202946
O10	N12	1.206804
O11	N12	1.211855
N12	C16	1.443880
C13	C16	1.388794
C13	C17	1.383199
C13	C19	1.496070
C14	C26	1.525381
C14	H32	1.093738
C14	C23	1.512845
C15	C17	1.388824
C15	C18	1.390797
C16	C21	1.389203
C17	H33	1.082778
C18	C21	1.377660
C18	H34	1.081816
C20	C24	1.391940
C20	C25	1.382036
C21	H35	1.080543
C22	C27	1.389908
C22	C28	1.387033
C22	C29	1.498657
C23	H37	1.087863
C23	H38	1.089650
C23	H36	1.089352
C24	C27	1.382017
C25	C28	1.385691
C25	H39	1.082108
C27	H40	1.082260
C28	H41	1.080875
C30	C31	1.510112
C30	H42	1.090520
C30	H43	1.088993
C31	H46	1.090774
C31	H44	1.090015
C31	H45	1.090878

Solvation input


CPCM Dielectric	-0.03849549Eh
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	-2074.26227515	Eh
Nuclear Repulsion	3470.59800063	Eh
Electronic Energy	-5544.86027579	Eh
One Electron Energy	-9753.41691428	Eh
Two Electron Energy	4208.55663850	Eh
Potential Energy	-4141.80731520	Eh
Kinetic Energy	2067.54504005	Eh
Virial Ratio	2.00324889
Dispersion correction	-0.028659560	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.49168	-19.17754	-1.68586
y	-18.31335	20.64595	2.33261
z	11.09143	-11.90282	-0.81139
μ [Debye]			7.60059

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26227515	Eh
Final Single Point Energy	-2074.29093471
CPCM Dielectric	-0.03849549	Eh
Nuclear Repulsion	3470.59800063	Eh
Dispersion correction	-0.028659560	Eh

Report data

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