lactofen_CONF13_octanol

Title:	lactofen_CONF13_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363312
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_CONF13_octanol
Cl	-0.420240	2.372055	2.537332
F	-4.774076	-0.196918	-0.131008
F	-5.414742	1.310762	1.259271
F	-5.627361	1.637432	-0.854492
O	1.969510	-1.810357	0.528370
O	0.382614	3.267571	-0.142461
O	-0.273848	-4.403229	-0.354051
O	2.123267	-1.714282	-1.707018
O	-0.575427	-2.189597	-0.192922
O	4.728816	-1.176552	-0.352750
O	5.958374	0.566952	-0.404548
N	4.880349	0.025764	-0.364716
C	2.441292	0.258580	-0.413473
C	1.521151	-3.162216	0.483891
C	1.441485	2.429065	-0.211347
C	3.695011	0.849763	-0.328736
C	1.309509	1.053329	-0.356648
C	2.700560	3.017648	-0.135886
C	2.202419	-1.205358	-0.623402
C	-0.879596	2.747482	-0.087381
C	3.826075	2.226545	-0.195592
C	-3.449337	1.733513	0.030111
C	1.557989	-3.693669	1.904593
C	-1.395037	2.294253	1.121902
C	-1.651932	2.698309	-1.233197
C	0.105531	-3.175119	-0.072475
C	-2.679520	1.783794	1.185263
C	-2.939498	2.193529	-1.176558
C	-4.818838	1.126350	0.078091
C	-1.610915	-4.618634	-0.849342
C	-1.722522	-4.328308	-2.327014
H	2.175115	-3.761663	-0.155190
H	0.334797	0.587958	-0.431609
H	2.792653	4.089677	-0.023565
H	4.801558	2.686480	-0.128875
H	1.261147	-4.740684	1.921133
H	0.890587	-3.134586	2.560632
H	2.571379	-3.630652	2.299627
H	-1.243026	3.056608	-2.168695
H	-3.061103	1.429527	2.133663
H	-3.526989	2.160757	-2.083484
H	-2.322030	-4.029382	-0.268667
H	-1.805123	-5.670527	-0.647472
H	-2.727225	-4.591487	-2.660641
H	-1.014764	-4.923741	-2.904465
H	-1.563613	-3.275649	-2.558440

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	1.720385
F2	C29	1.340434
F3	C29	1.335775
F4	C29	1.335899
O5	C14	1.424966
O5	C19	1.321684
O6	C15	1.352422
O6	C20	1.366272
O7	C26	1.315852
O7	C30	1.442034
O8	C19	1.199788
O9	C26	1.203937
O10	N12	1.211887
O11	N12	1.206901
N12	C16	1.444055
C13	C16	1.388700
C13	C17	1.384120
C13	C19	1.498080
C14	C26	1.521082
C14	C23	1.517298
C14	H32	1.093357
C15	C17	1.389669
C15	C18	1.391903
C16	C21	1.389401
C17	H33	1.082706
C18	C21	1.377023
C18	H34	1.081824
C20	C24	1.390490
C20	C25	1.382684
C21	H35	1.080536
C22	C27	1.389073
C22	C28	1.388381
C22	C29	1.498827
C23	H38	1.089487
C23	H37	1.090131
C23	H36	1.088407
C24	C27	1.383647
C25	C28	1.384138
C25	H39	1.082007
C27	H40	1.081930
C28	H41	1.081080
C30	H43	1.088553
C30	C31	1.510053
C30	H42	1.090911
C31	H44	1.090870
C31	H46	1.089450
C31	H45	1.090372

Solvation input


CPCM Dielectric	-0.03551344Eh
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	-2074.26607731	Eh
Nuclear Repulsion	3388.01950068	Eh
Electronic Energy	-5462.28557799	Eh
One Electron Energy	-9590.08624011	Eh
Two Electron Energy	4127.80066212	Eh
Potential Energy	-4141.81365576	Eh
Kinetic Energy	2067.54757845	Eh
Virial Ratio	2.00324950
Dispersion correction	-0.024336188	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.70742	-15.32949	-1.62207
y	-29.08605	29.40529	0.31924
z	-8.59500	8.93891	0.34391
μ [Debye]			4.29202

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26607731	Eh
Final Single Point Energy	-2074.2904135
CPCM Dielectric	-0.03551344	Eh
Nuclear Repulsion	3388.01950068	Eh
Dispersion correction	-0.024336188	Eh

Report data

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