lactofen_CONF217_octanol

Title:	lactofen_CONF217_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363265
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_CONF217_octanol
Cl	-1.237889	3.836796	-2.032184
F	-5.650183	1.643089	-0.370214
F	-5.037051	0.056236	0.947496
F	-5.461038	2.005806	1.740591
O	2.166056	-2.134706	0.612351
O	0.451624	2.991425	0.154968
O	0.114009	-4.738453	-0.627595
O	2.366869	-1.817254	-1.597332
O	-0.336744	-2.584775	-0.228880
O	4.896480	-1.358356	-0.017091
O	6.058689	0.381410	0.403434
N	5.007320	-0.168197	0.183122
C	2.580828	0.032972	-0.117543
C	1.799252	-3.497984	0.415493
C	1.519216	2.164864	0.155456
C	3.804198	0.630485	0.160786
C	1.432447	0.806206	-0.125150
C	2.748722	2.759670	0.420740
C	2.400963	-1.411618	-0.468953
C	-0.819057	2.519121	0.276320
C	3.891377	1.991851	0.421130
C	-3.469543	1.754456	0.522618
C	1.821273	-4.172886	1.773735
C	-1.746753	2.892443	-0.687093
C	-1.217704	1.750383	1.360770
C	0.404315	-3.533139	-0.189013
C	-3.076408	2.523021	-0.561310
C	-2.538974	1.364258	1.481011
C	-4.905339	1.365311	0.702376
C	-1.196862	-4.958489	-1.186132
C	-1.286704	-6.406790	-1.588732
H	2.507158	-3.991229	-0.256044
H	0.481600	0.341908	-0.355302
H	2.804005	3.820005	0.627805
H	4.843496	2.456883	0.632088
H	1.108387	-3.717860	2.461425
H	2.818583	-4.105816	2.206959
H	1.575282	-5.228102	1.670183
H	-0.497613	1.462925	2.116558
H	-3.782032	2.837036	-1.318049
H	-2.832671	0.767792	2.334963
H	-1.336807	-4.300649	-2.046335
H	-1.954934	-4.710105	-0.440510
H	-1.159989	-7.072424	-0.734166
H	-0.544508	-6.663106	-2.345137
H	-2.273120	-6.595028	-2.013483

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	1.720469
F2	C29	1.335066
F3	C29	1.338323
F4	C29	1.340495
O5	C14	1.425421
O5	C19	1.321838
O6	C15	1.350169
O6	C20	1.361039
O7	C26	1.315072
O7	C30	1.441791
O8	C19	1.199559
O9	C26	1.204223
O10	N12	1.211961
O11	N12	1.206641
N12	C16	1.444263
C13	C17	1.384459
C13	C16	1.389649
C13	C19	1.497558
C14	C26	1.520695
C14	C23	1.516838
C14	H32	1.093336
C15	C17	1.390043
C15	C18	1.391350
C16	C21	1.388775
C17	H33	1.082891
C18	C21	1.376665
C18	H34	1.081777
C20	C25	1.387771
C20	C24	1.388580
C21	H35	1.080411
C22	C28	1.391665
C22	C29	1.498418
C22	C27	1.385694
C23	H37	1.089407
C23	H36	1.090033
C23	H38	1.088446
C24	C27	1.385740
C25	C28	1.381776
C25	H39	1.082764
C27	H40	1.081279
C28	H41	1.082249
C30	C31	1.505900
C30	H42	1.091919
C30	H43	1.091934
C31	H44	1.090600
C31	H45	1.090276
C31	H46	1.090350

Solvation input


CPCM Dielectric	-0.03663105Eh
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	-2074.26686536	Eh
Nuclear Repulsion	3297.82922506	Eh
Electronic Energy	-5372.09609041	Eh
One Electron Energy	-9409.20741678	Eh
Two Electron Energy	4037.11132637	Eh
Potential Energy	-4141.80942859	Eh
Kinetic Energy	2067.54256323	Eh
Virial Ratio	2.00325232
Dispersion correction	-0.022990637	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.56523	-19.74166	-1.17643
y	-41.35593	40.96865	-0.38728
z	3.17350	-1.77352	1.39999
μ [Debye]			4.75115

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26686536	Eh
Final Single Point Energy	-2074.28985599
CPCM Dielectric	-0.03663105	Eh
Nuclear Repulsion	3297.82922506	Eh
Dispersion correction	-0.022990637	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License