lactofen_CONF371_octanol

Title:	lactofen_CONF371_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363200
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_CONF371_octanol
Cl	-2.859153	1.900414	-2.816941
F	-4.246318	5.913647	0.941495
F	-5.931088	4.666536	0.467515
F	-5.037636	4.572714	2.421469
O	2.615636	-2.652591	0.854448
O	-1.192642	0.763931	-0.752493
O	2.781340	-5.974615	-0.333984
O	3.044735	-2.476764	-1.337250
O	1.045289	-4.564165	-0.250548
O	4.703896	-0.710582	0.444516
O	4.821055	1.401952	0.716131
N	4.209395	0.395354	0.455369
C	2.075156	-0.638131	-0.185212
C	3.099489	-3.994525	0.868811
C	0.121100	0.734130	-0.429317
C	2.802700	0.503037	0.140516
C	0.727761	-0.516564	-0.466942
C	0.856727	1.874428	-0.124589
C	2.668353	-2.009087	-0.297977
C	-2.015801	1.729574	-0.266151
C	2.200471	1.752088	0.164008
C	-3.825111	3.624256	0.642292
C	3.089936	-4.458351	2.312592
C	-2.897004	2.338307	-1.153195
C	-2.047336	2.069010	1.077279
C	2.181968	-4.857218	0.017953
C	-3.805607	3.279961	-0.702453
C	-2.944390	3.019415	1.529610
C	-4.763946	4.689520	1.119115
C	2.036137	-6.924361	-1.121063
C	2.961531	-8.060996	-1.467286
H	4.117374	-4.029662	0.471952
H	0.139043	-1.391348	-0.716013
H	0.402577	2.856103	-0.117612
H	2.771179	2.638460	0.401017
H	2.084333	-4.441827	2.733195
H	3.733429	-3.818870	2.916001
H	3.474996	-5.474627	2.380146
H	-1.378364	1.585966	1.777959
H	-4.481081	3.740309	-1.411263
H	-2.946607	3.268311	2.581549
H	1.666222	-6.433931	-2.023367
H	1.176177	-7.275204	-0.546983
H	2.417536	-8.789728	-2.068219
H	3.328318	-8.572198	-0.576931
H	3.816093	-7.720044	-2.052298

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	1.720824
F2	C29	1.340886
F3	C29	1.336911
F4	C29	1.335918
O5	C19	1.320969
O5	C14	1.426572
O6	C15	1.353236
O6	C20	1.358891
O7	C30	1.441124
O7	C26	1.315934
O8	C19	1.200197
O9	C26	1.204164
O10	N12	1.211505
O11	N12	1.206385
N12	C16	1.445517
C13	C19	1.498038
C13	C16	1.392007
C13	C17	1.381891
C14	C26	1.519883
C14	H32	1.093079
C14	C23	1.516486
C15	C17	1.390571
C15	C18	1.390786
C16	C21	1.386853
C17	H33	1.083454
C18	H34	1.081659
C18	C21	1.379820
C20	C25	1.386007
C20	C24	1.390655
C21	H35	1.080526
C22	C28	1.388825
C22	C29	1.497851
C22	C27	1.388257
C23	H37	1.089551
C23	H36	1.090146
C23	H38	1.088876
C24	C27	1.383994
C25	C28	1.382960
C25	H39	1.082501
C27	H40	1.081941
C28	H41	1.080986
C30	C31	1.506042
C30	H42	1.091564
C30	H43	1.091874
C31	H46	1.090304
C31	H45	1.090226
C31	H44	1.090001

Solvation input


CPCM Dielectric	-0.03807080Eh
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	-2074.26693618	Eh
Nuclear Repulsion	3171.24644812	Eh
Electronic Energy	-5245.51338430	Eh
One Electron Energy	-9155.68198566	Eh
Two Electron Energy	3910.16860136	Eh
Potential Energy	-4141.80798604	Eh
Kinetic Energy	2067.54104986	Eh
Virial Ratio	2.00325308
Dispersion correction	-0.022270330	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.19040	-37.94516	-0.75476
y	-58.35868	57.55584	-0.80283
z	3.90692	-2.73096	1.17596
μ [Debye]			4.09623

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26693618	Eh
Final Single Point Energy	-2074.28920651
CPCM Dielectric	-0.0380708	Eh
Nuclear Repulsion	3171.24644812	Eh
Dispersion correction	-0.022270330	Eh

Report data

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