lactofen_CONF320_octanol

Title:	lactofen_CONF320_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363216
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_CONF320_octanol
Cl	-2.881937	1.579558	-2.764862
F	-4.203025	5.655400	1.616644
F	-5.463594	5.205925	-0.067532
F	-5.730148	4.152651	1.788794
O	2.713101	-2.666269	0.875938
O	-1.150229	0.694350	-0.639651
O	3.005393	-5.903841	-0.488496
O	3.178329	-2.404729	-1.298821
O	1.200086	-4.583282	-0.323335
O	4.781663	-0.646712	0.509490
O	4.866770	1.471475	0.753167
N	4.270715	0.451911	0.506324
C	2.152241	-0.625519	-0.109399
C	3.222862	-3.999488	0.844916
C	0.167477	0.705684	-0.337529
C	2.862210	0.532607	0.195223
C	0.798588	-0.533517	-0.366217
C	0.887175	1.864292	-0.066279
C	2.773915	-1.980906	-0.251061
C	-1.990488	1.678144	-0.226351
C	2.236445	1.770077	0.207958
C	-3.825482	3.615207	0.522932
C	3.179801	-4.530029	2.264716
C	-2.901742	2.175224	-1.149946
C	-2.012818	2.140992	1.081783
C	2.347095	-4.843981	-0.067698
C	-3.826433	3.136697	-0.777473
C	-2.922399	3.111709	1.453448
C	-4.807681	4.658053	0.957860
C	2.325110	-6.863739	-1.319849
C	1.495763	-7.831667	-0.510081
H	4.251712	-3.996157	0.476436
H	0.223087	-1.421976	-0.596503
H	0.417352	2.838338	-0.072390
H	2.793999	2.669923	0.424643
H	2.161923	-4.552696	2.654116
H	3.792042	-3.907589	2.916614
H	3.583251	-5.540985	2.295770
H	-1.323123	1.741055	1.814115
H	-4.526293	3.504610	-1.515004
H	-2.920441	3.463512	2.476727
H	3.127440	-7.385479	-1.838484
H	1.723281	-6.346734	-2.068575
H	1.079484	-8.583609	-1.181929
H	0.663599	-7.343763	-0.003652
H	2.102075	-8.350638	0.232815

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	1.721384
F2	C29	1.339517
F3	C29	1.334846
F4	C29	1.340458
O5	C19	1.320435
O5	C14	1.427687
O6	C15	1.351945
O6	C20	1.358198
O7	C26	1.316712
O7	C30	1.440603
O8	C19	1.200407
O9	C26	1.203721
O10	N12	1.211631
O11	N12	1.206534
N12	C16	1.444708
C13	C19	1.497872
C13	C16	1.392159
C13	C17	1.380868
C14	H32	1.092850
C14	C23	1.516298
C14	C26	1.520855
C15	C18	1.390652
C15	C17	1.390950
C16	C21	1.386750
C17	H33	1.083325
C18	H34	1.081451
C18	C21	1.380077
C20	C25	1.387783
C20	C24	1.389424
C21	H35	1.080528
C22	C28	1.391017
C22	C29	1.497132
C22	C27	1.385650
C23	H37	1.089606
C23	H36	1.090056
C23	H38	1.088930
C24	C27	1.384998
C25	C28	1.381218
C25	H39	1.082561
C27	H40	1.081257
C28	H41	1.082067
C30	C31	1.510108
C30	H43	1.090909
C30	H42	1.088544
C31	H46	1.090339
C31	H44	1.090910
C31	H45	1.089503

Solvation input


CPCM Dielectric	-0.03791512Eh
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	-2074.26588663	Eh
Nuclear Repulsion	3177.49949576	Eh
Electronic Energy	-5251.76538239	Eh
One Electron Energy	-9168.22942129	Eh
Two Electron Energy	3916.46403891	Eh
Potential Energy	-4141.80742433	Eh
Kinetic Energy	2067.54153770	Eh
Virial Ratio	2.00325234
Dispersion correction	-0.022591577	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.39310	-35.21329	-0.82020
y	-56.98362	56.22360	-0.76002
z	6.32141	-5.17086	1.15055
μ [Debye]			4.07809

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26588663	Eh
Final Single Point Energy	-2074.28847821
CPCM Dielectric	-0.03791512	Eh
Nuclear Repulsion	3177.49949576	Eh
Dispersion correction	-0.022591577	Eh

Report data

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