lactofen_CONF347_octanol

Title:	lactofen_CONF347_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363209
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_CONF347_octanol
Cl	-1.537124	1.711918	-2.488737
F	-4.927395	5.247301	-0.674493
F	-6.330435	3.823578	0.122530
F	-5.064601	4.940327	1.451895
O	3.287118	-2.615183	0.683311
O	-1.387563	0.093668	-0.037659
O	1.782294	-4.652563	0.168782
O	2.964104	-2.476375	-1.530373
O	3.483679	-6.016365	-0.330990
O	4.778627	-0.360174	-0.137356
O	4.604430	1.483285	0.924975
N	4.124806	0.522352	0.374493
C	2.097823	-0.780281	-0.103491
C	3.979920	-3.854954	0.543208
C	-0.053241	0.268706	0.083320
C	2.686177	0.416655	0.300083
C	0.724365	-0.847479	-0.212859
C	0.536407	1.459338	0.489223
C	2.858360	-2.029350	-0.421480
C	-2.234819	1.159394	0.051028
C	1.912250	1.527053	0.595366
C	-4.060408	3.232147	0.189410
C	4.556787	-4.203942	1.901468
C	-2.430532	1.990452	-1.045416
C	-2.948289	1.370241	1.217543
C	3.056360	-4.959854	0.059764
C	-3.346408	3.026951	-0.982113
C	-3.865132	2.403313	1.287517
C	-5.092158	4.316179	0.268894
C	0.807577	-5.611564	-0.281993
C	-0.535653	-4.930047	-0.288341
H	4.788329	-3.753657	-0.186074
H	0.242492	-1.768799	-0.517395
H	-0.053611	2.335034	0.724453
H	2.372061	2.456841	0.898762
H	5.131257	-5.126346	1.830211
H	3.775680	-4.339445	2.650369
H	5.231971	-3.416444	2.236322
H	-2.791736	0.716152	2.065233
H	-3.488073	3.658151	-1.848760
H	-4.418889	2.549693	2.205095
H	0.813942	-6.470463	0.392005
H	1.071157	-5.961181	-1.281514
H	-0.559815	-4.098678	-0.993792
H	-0.809696	-4.559862	0.699828
H	-1.296032	-5.647364	-0.597828

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	1.720155
F2	C29	1.335707
F3	C29	1.340674
F4	C29	1.337838
O5	C19	1.321967
O5	C14	1.427107
O6	C20	1.364361
O6	C15	1.351181
O7	C26	1.315126
O7	C30	1.439776
O8	C19	1.200274
O9	C26	1.204785
O10	N12	1.211744
O11	N12	1.206840
N12	C16	1.444424
C13	C17	1.379443
C13	C19	1.496565
C13	C16	1.393445
C14	C23	1.516390
C14	C26	1.519041
C14	H32	1.093453
C15	C17	1.392215
C15	C18	1.389261
C16	C21	1.385330
C17	H33	1.083409
C18	H34	1.081803
C18	C21	1.381592
C20	C25	1.383565
C20	C24	1.389658
C21	H35	1.080732
C22	C28	1.389582
C22	C29	1.498650
C22	C27	1.387216
C23	H38	1.090025
C23	H36	1.089001
C23	H37	1.090570
C24	C27	1.384618
C25	H39	1.082090
C25	C28	1.383017
C27	H40	1.081462
C28	H41	1.081676
C30	H43	1.091214
C30	H42	1.091797
C30	C31	1.506245
C31	H44	1.090605
C31	H46	1.090184
C31	H45	1.090236

Solvation input


CPCM Dielectric	-0.03889795Eh
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	-2074.26577136	Eh
Nuclear Repulsion	3253.79101833	Eh
Electronic Energy	-5328.05678969	Eh
One Electron Energy	-9319.86065463	Eh
Two Electron Energy	3991.80386494	Eh
Potential Energy	-4141.81493821	Eh
Kinetic Energy	2067.54916685	Eh
Virial Ratio	2.00324858
Dispersion correction	-0.024106822	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.90457	-29.69793	-2.79336
y	-46.74674	47.20279	0.45605
z	10.65872	-8.80420	1.85452
μ [Debye]			8.60093

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26577136	Eh
Final Single Point Energy	-2074.28987819
CPCM Dielectric	-0.03889795	Eh
Nuclear Repulsion	3253.79101833	Eh
Dispersion correction	-0.024106822	Eh

Report data

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