lactofen_CONF319_octanol

Title:	lactofen_CONF319_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363218
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_CONF319_octanol
Cl	-1.379448	2.604810	2.845454
F	-5.244891	0.079341	-0.606889
F	-5.901414	1.901382	0.325174
F	-5.484477	1.861109	-1.783765
O	2.774557	-2.283169	0.173223
O	0.283330	2.760823	0.485993
O	0.483116	-3.398719	0.686591
O	1.593567	-1.936667	-1.698147
O	1.004104	-5.315145	-0.352654
O	4.702416	-1.138150	-1.471638
O	5.892813	0.279486	-0.405726
N	4.829690	-0.150312	-0.782621
C	2.394969	-0.075244	-0.453166
C	2.720684	-3.697454	-0.017605
C	1.347168	1.990724	0.168674
C	3.629963	0.562937	-0.405790
C	1.247892	0.643181	-0.163641
C	2.587138	2.617767	0.226294
C	2.224316	-1.528315	-0.761218
C	-0.989864	2.379788	0.192452
C	3.729607	1.901573	-0.057826
C	-3.641858	1.771804	-0.323362
C	3.586399	-4.330150	1.053876
C	-1.905164	2.304880	1.234800
C	-1.402801	2.141712	-1.109067
C	1.298735	-4.225079	0.066745
C	-3.233361	2.009455	0.980754
C	-2.725617	1.830825	-1.366896
C	-5.069295	1.408255	-0.596777
C	-0.908185	-3.751852	0.798882
C	-1.667929	-3.448358	-0.470893
H	3.111177	-3.953530	-1.006286
H	0.290780	0.137649	-0.175330
H	2.652370	3.666127	0.485074
H	4.688760	2.399116	-0.035741
H	3.605554	-5.410498	0.919458
H	3.214498	-4.113060	2.055342
H	4.610236	-3.966506	0.971549
H	-0.693242	2.210478	-1.923969
H	-3.929560	1.963487	1.807314
H	-3.027016	1.649730	-2.389613
H	-1.275426	-3.142502	1.622886
H	-1.007414	-4.799290	1.086870
H	-1.336566	-4.060261	-1.309326
H	-1.577394	-2.397887	-0.749054
H	-2.725736	-3.657358	-0.306666

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	1.720622
F2	C29	1.340503
F3	C29	1.336260
F4	C29	1.336560
O5	C19	1.321268
O5	C14	1.428118
O6	C20	1.361021
O6	C15	1.351109
O7	C26	1.316174
O7	C30	1.439802
O8	C19	1.201013
O9	C26	1.204553
O10	N12	1.211102
O11	N12	1.207065
N12	C16	1.445708
C13	C16	1.390946
C13	C17	1.384104
C13	C19	1.495137
C14	C26	1.519027
C14	H32	1.093412
C14	C23	1.515862
C15	C18	1.390694
C15	C17	1.391460
C16	C21	1.386706
C17	H33	1.082480
C18	C21	1.378003
C18	H34	1.081795
C20	C25	1.386055
C20	C24	1.389199
C21	H35	1.080746
C22	C28	1.389944
C22	C27	1.387107
C22	C29	1.498166
C23	H38	1.089613
C23	H36	1.088847
C23	H37	1.090125
C24	C27	1.384169
C25	H39	1.082713
C25	C28	1.383101
C27	H40	1.081669
C28	H41	1.081474
C30	C31	1.510513
C30	H43	1.090830
C30	H42	1.088649
C31	H46	1.090691
C31	H45	1.090440
C31	H44	1.089586

Solvation input


CPCM Dielectric	-0.03751156Eh
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	-2074.26524461	Eh
Nuclear Repulsion	3340.81270338	Eh
Electronic Energy	-5415.07794799	Eh
One Electron Energy	-9493.82712384	Eh
Two Electron Energy	4078.74917585	Eh
Potential Energy	-4141.80894974	Eh
Kinetic Energy	2067.54370513	Eh
Virial Ratio	2.00325098
Dispersion correction	-0.024522694	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.38152	-24.26695	-0.88543
y	-28.57089	30.50838	1.93749
z	-0.92495	2.07654	1.15159
μ [Debye]			6.15516

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26524461	Eh
Final Single Point Energy	-2074.2897673
CPCM Dielectric	-0.03751156	Eh
Nuclear Repulsion	3340.81270338	Eh
Dispersion correction	-0.024522694	Eh

Report data

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