lactofen_CONF144_octanol

Title:	lactofen_CONF144_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363305
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_CONF144_octanol
Cl	-1.550307	3.551625	-2.362817
F	-5.373643	2.195035	1.870072
F	-5.717361	1.374993	-0.086581
F	-4.969067	0.119551	1.490872
O	2.073980	-2.079798	0.904222
O	0.374931	2.864909	-0.327996
O	0.408161	-4.911611	-0.399702
O	2.627776	-2.069923	-1.266677
O	-0.235875	-2.767530	-0.299481
O	4.901886	-1.310360	0.511483
O	6.036447	0.497421	0.528401
N	4.996070	-0.105324	0.429118
C	2.592609	-0.024708	-0.051006
C	1.763092	-3.470619	0.844226
C	1.469421	2.090318	-0.146846
C	3.783565	0.646235	0.200351
C	1.430606	0.703302	-0.231918
C	2.666385	2.756733	0.086424
C	2.477103	-1.508244	-0.217032
C	-0.870325	2.419946	-0.015935
C	3.826059	2.032046	0.256925
C	-3.478374	1.692256	0.582076
C	1.488206	-3.931029	2.262905
C	-1.902068	2.720511	-0.897087
C	-1.149191	1.751631	1.167793
C	0.532777	-3.654564	-0.030644
C	-3.207607	2.368808	-0.597294
C	-2.447653	1.383862	1.462311
C	-4.885060	1.343219	0.956427
C	-0.729988	-5.288298	-1.200310
C	-0.521327	-4.972176	-2.662200
H	2.604748	-4.029389	0.426472
H	0.504148	0.184084	-0.444810
H	2.685221	3.836813	0.142185
H	4.753468	2.550955	0.452368
H	1.271170	-4.997999	2.272925
H	0.640731	-3.402405	2.699702
H	2.365700	-3.764777	2.887049
H	-0.357013	1.525819	1.869970
H	-3.992075	2.622073	-1.297278
H	-2.642088	0.865013	2.391501
H	-1.632492	-4.814734	-0.811661
H	-0.823324	-6.361996	-1.047233
H	-0.461242	-3.900883	-2.851268
H	-1.366903	-5.361852	-3.230726
H	0.382846	-5.445380	-3.046003

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	1.721293
F2	C29	1.341287
F3	C29	1.334766
F4	C29	1.337928
O5	C14	1.426406
O5	C19	1.321512
O6	C20	1.358689
O6	C15	1.353039
O7	C26	1.316017
O7	C30	1.441613
O8	C19	1.199975
O9	C26	1.204130
O10	N12	1.211514
O11	N12	1.206459
N12	C16	1.444764
C13	C17	1.383105
C13	C16	1.389864
C13	C19	1.497259
C14	C23	1.516638
C14	H32	1.093219
C14	C26	1.520825
C15	C18	1.389693
C15	C17	1.390164
C16	C21	1.387616
C17	H33	1.083160
C18	H34	1.081682
C18	C21	1.378073
C20	C25	1.387668
C20	C24	1.389698
C21	H35	1.080533
C22	C28	1.390074
C22	C27	1.386344
C22	C29	1.496907
C23	H38	1.089583
C23	H37	1.090160
C23	H36	1.088866
C24	C27	1.384920
C25	C28	1.381303
C25	H39	1.082400
C27	H40	1.081439
C28	H41	1.081852
C30	H43	1.088564
C30	C31	1.510164
C30	H42	1.090791
C31	H44	1.089507
C31	H46	1.090301
C31	H45	1.090902

Solvation input


CPCM Dielectric	-0.03631487Eh
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	-2074.26578139	Eh
Nuclear Repulsion	3307.53436020	Eh
Electronic Energy	-5381.80014159	Eh
One Electron Energy	-9428.55742999	Eh
Two Electron Energy	4046.75728840	Eh
Potential Energy	-4141.81918347	Eh
Kinetic Energy	2067.55340208	Eh
Virial Ratio	2.00324653
Dispersion correction	-0.023317248	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.76644	-21.82589	-1.05945
y	-36.85460	36.64496	-0.20964
z	0.51113	0.62918	1.14031
μ [Debye]			3.99206

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26578139	Eh
Final Single Point Energy	-2074.28909863
CPCM Dielectric	-0.03631487	Eh
Nuclear Repulsion	3307.5343602	Eh
Dispersion correction	-0.023317248	Eh

Report data

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