lactofen_CONF404_octanol

Title:	lactofen_CONF404_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363196
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_CONF404_octanol
Cl	-2.821783	1.424059	-2.817412
F	-5.134649	4.073464	2.357583
F	-4.301503	5.462421	0.945977
F	-5.950494	4.208805	0.371624
O	3.033723	-2.525503	0.955827
O	-1.101288	0.398525	-0.724719
O	1.577721	-4.538156	0.100649
O	3.367416	-2.545307	-1.258454
O	3.364571	-5.871704	-0.133754
O	4.954395	-0.479255	0.234346
O	4.900202	1.650634	0.349938
N	4.366167	0.579475	0.199277
C	2.301922	-0.673717	-0.241516
C	3.605478	-3.829946	1.080470
C	0.224514	0.504042	-0.476197
C	2.940598	0.545147	-0.035957
C	0.938076	-0.688887	-0.461336
C	0.868272	1.720934	-0.281875
C	2.999129	-1.998794	-0.254729
C	-1.967406	1.342323	-0.266162
C	2.230326	1.735865	-0.061320
C	-3.839975	3.187123	0.606387
C	3.562432	-4.197875	2.550625
C	-2.872283	1.896142	-1.163404
C	-2.005259	1.710471	1.069474
C	2.847236	-4.856177	0.254809
C	-3.813664	2.814079	-0.729845
C	-2.934477	2.636477	1.504795
C	-4.811400	4.228425	1.070013
C	0.743119	-5.390713	-0.705633
C	0.937507	-5.133418	-2.181250
H	4.639624	-3.815359	0.727601
H	0.417054	-1.626087	-0.614384
H	0.327297	2.657116	-0.309485
H	2.730219	2.682594	0.084427
H	2.541140	-4.217829	2.931047
H	4.142098	-3.484707	3.136016
H	4.003307	-5.183147	2.696071
H	-1.313724	1.267539	1.774974
H	-4.508279	3.232818	-1.445589
H	-2.943784	2.909749	2.550744
H	-0.271327	-5.140080	-0.401127
H	0.920591	-6.436613	-0.452349
H	0.219590	-5.735217	-2.739967
H	1.934647	-5.408399	-2.523591
H	0.758550	-4.087778	-2.433023

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	1.720801
F2	C29	1.336540
F3	C29	1.340942
F4	C29	1.336289
O5	C19	1.320631
O5	C14	1.429689
O6	C15	1.353014
O6	C20	1.360584
O7	C26	1.317790
O7	C30	1.439967
O8	C19	1.200740
O9	C26	1.204123
O10	N12	1.211673
O11	N12	1.206347
N12	C16	1.445254
C13	C16	1.391327
C13	C19	1.497365
C13	C17	1.381531
C14	H32	1.092789
C14	C23	1.516107
C14	C26	1.519802
C15	C18	1.390328
C15	C17	1.390134
C16	C21	1.386701
C17	H33	1.083158
C18	H34	1.081597
C18	C21	1.379876
C20	C25	1.385962
C20	C24	1.389446
C21	H35	1.080477
C22	C28	1.389343
C22	C29	1.497640
C22	C27	1.387577
C23	H36	1.090026
C23	H37	1.089635
C23	H38	1.089168
C24	C27	1.384478
C25	H39	1.082654
C25	C28	1.382186
C27	H40	1.081722
C28	H41	1.081098
C30	H43	1.090668
C30	H42	1.088412
C30	C31	1.510441
C31	H45	1.089541
C31	H44	1.090748
C31	H46	1.090311

Solvation input


CPCM Dielectric	-0.03921495Eh
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	-2074.26471121	Eh
Nuclear Repulsion	3235.95935550	Eh
Electronic Energy	-5310.22406671	Eh
One Electron Energy	-9284.04583275	Eh
Two Electron Energy	3973.82176604	Eh
Potential Energy	-4141.81706655	Eh
Kinetic Energy	2067.55235534	Eh
Virial Ratio	2.00324652
Dispersion correction	-0.023943798	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.52210	-33.05430	-2.53220
y	-45.47370	46.09810	0.62440
z	3.52789	-2.19310	1.33478
μ [Debye]			7.44688

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26471121	Eh
Final Single Point Energy	-2074.28865501
CPCM Dielectric	-0.03921495	Eh
Nuclear Repulsion	3235.9593555	Eh
Dispersion correction	-0.023943798	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License