lactofen_CONF160_octanol

Title:	lactofen_CONF160_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363294
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_CONF160_octanol
Cl	-1.230487	3.930893	-2.001695
F	-5.719406	1.853229	-0.370778
F	-5.163683	0.220110	0.913184
F	-5.489772	2.172791	1.743342
O	2.159820	-2.177335	0.527700
O	0.427924	2.984986	0.163067
O	0.390472	-4.919724	-0.844712
O	2.361623	-1.785265	-1.669388
O	-0.274754	-2.825707	-0.402578
O	4.864571	-1.375239	-0.047968
O	6.009513	0.336003	0.510749
N	4.966332	-0.199026	0.224335
C	2.545639	0.019641	-0.129578
C	1.912622	-3.561032	0.289418
C	1.486722	2.147474	0.179453
C	3.764037	0.602153	0.202507
C	1.400850	0.798322	-0.145263
C	2.709834	2.725654	0.503504
C	2.381536	-1.415012	-0.528560
C	-0.851896	2.537276	0.268498
C	3.848865	1.952945	0.512067
C	-3.526303	1.856035	0.501814
C	1.948773	-4.263143	1.633413
C	-1.768431	2.965152	-0.682550
C	-1.273340	1.749843	1.330320
C	0.547696	-3.704012	-0.364173
C	-3.109451	2.637706	-0.563579
C	-2.606917	1.407262	1.444631
C	-4.975507	1.525670	0.688145
C	-0.874932	-5.269914	-1.439071
C	-1.924279	-5.591571	-0.402018
H	2.682427	-3.975420	-0.367133
H	0.454680	0.346785	-0.417394
H	2.762992	3.778314	0.746972
H	4.796007	2.406253	0.766342
H	2.921460	-4.118744	2.102622
H	1.800688	-5.333261	1.500425
H	1.176179	-3.888479	2.304955
H	-0.562947	1.419333	2.077439
H	-3.805737	2.996052	-1.309010
H	-2.919699	0.799957	2.283911
H	-0.652770	-6.145932	-2.045696
H	-1.202106	-4.473533	-2.109050
H	-2.197055	-4.724862	0.198987
H	-1.594797	-6.389017	0.264722
H	-2.825434	-5.936494	-0.910766

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	1.721099
F2	C29	1.334915
F3	C29	1.338110
F4	C29	1.340401
O5	C14	1.425659
O5	C19	1.321355
O6	C15	1.350092
O6	C20	1.359963
O7	C30	1.441230
O7	C26	1.316660
O8	C19	1.199572
O9	C26	1.203876
O10	N12	1.211603
O11	N12	1.206862
N12	C16	1.444949
C13	C16	1.390717
C13	C17	1.384605
C13	C19	1.498114
C14	C23	1.516769
C14	C26	1.520081
C14	H32	1.093333
C15	C18	1.391152
C15	C17	1.390333
C16	C21	1.388403
C17	H33	1.083134
C18	H34	1.081756
C18	C21	1.376424
C20	C25	1.387491
C20	C24	1.388383
C21	H35	1.080380
C22	C28	1.391248
C22	C29	1.498016
C22	C27	1.385582
C23	H36	1.089554
C23	H38	1.090066
C23	H37	1.088470
C24	C27	1.385536
C25	C28	1.381614
C25	H39	1.082627
C27	H40	1.081154
C28	H41	1.082147
C30	H42	1.088466
C30	H43	1.090934
C30	C31	1.509990
C31	H44	1.089403
C31	H45	1.090422
C31	H46	1.090815

Solvation input


CPCM Dielectric	-0.03679234Eh
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	-2074.26598171	Eh
Nuclear Repulsion	3292.46886596	Eh
Electronic Energy	-5366.73484767	Eh
One Electron Energy	-9398.45118507	Eh
Two Electron Energy	4031.71633740	Eh
Potential Energy	-4141.81299332	Eh
Kinetic Energy	2067.54701161	Eh
Virial Ratio	2.00324973
Dispersion correction	-0.023196120	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.07650	-19.12654	-1.05004
y	-40.90987	40.50616	-0.40370
z	5.48797	-4.05188	1.43608
μ [Debye]			4.63688

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26598171	Eh
Final Single Point Energy	-2074.28917783
CPCM Dielectric	-0.03679234	Eh
Nuclear Repulsion	3292.46886596	Eh
Dispersion correction	-0.023196120	Eh

Report data

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