lactofen_CONF314_octanol

Title:	lactofen_CONF314_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363220
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_CONF314_octanol
Cl	-0.411059	3.258641	-1.792987
F	-5.319220	1.433784	-1.862567
F	-5.748176	0.645739	0.091162
F	-5.953769	2.751078	-0.286298
O	2.637405	-2.227919	0.209222
O	0.070239	2.785058	1.081330
O	0.454215	-3.453109	0.855724
O	1.312619	-1.655780	-1.503926
O	0.908646	-5.280218	-0.359313
O	4.585142	-0.830737	-1.145203
O	5.647360	0.150363	0.429437
N	4.641558	-0.080810	-0.196976
C	2.185913	0.031184	-0.069757
C	2.589175	-3.606859	-0.151394
C	1.142098	2.024337	0.760485
C	3.426818	0.603328	0.190128
C	1.037255	0.750553	0.211958
C	2.385726	2.579572	1.036742
C	2.005754	-1.365299	-0.567367
C	-1.180203	2.444463	0.656163
C	3.530327	1.866138	0.750740
C	-3.772418	1.901508	-0.146577
C	3.624220	-4.321581	0.695933
C	-1.558928	2.648735	-0.666003
C	-2.097404	1.958823	1.571019
C	1.213034	-4.203532	0.086591
C	-2.854873	2.380603	-1.071073
C	-3.395906	1.692850	1.174107
C	-5.196943	1.677694	-0.555317
C	-0.849153	-3.939270	1.230030
C	-0.774884	-4.884939	2.404285
H	2.829812	-3.728866	-1.210827
H	0.070533	0.298003	0.029212
H	2.454678	3.572471	1.460814
H	4.497334	2.312430	0.936133
H	3.409852	-4.226107	1.760415
H	4.614252	-3.911856	0.498280
H	3.643925	-5.379769	0.441166
H	-1.793539	1.802423	2.597764
H	-3.130682	2.555943	-2.102284
H	-4.100851	1.323191	1.906152
H	-1.338488	-4.400323	0.371588
H	-1.407531	-3.042114	1.491273
H	-0.290583	-4.416549	3.261366
H	-0.242598	-5.804394	2.162620
H	-1.787465	-5.158302	2.703806

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	1.720372
F2	C29	1.335420
F3	C29	1.336684
F4	C29	1.340638
O5	C19	1.321434
O5	C14	1.426130
O6	C20	1.363956
O6	C15	1.352967
O7	C26	1.315487
O7	C30	1.440564
O8	C19	1.200816
O9	C26	1.204465
O10	N12	1.210251
O11	N12	1.207258
N12	C16	1.446889
C13	C16	1.390947
C13	C17	1.384294
C13	C19	1.493398
C14	C26	1.518690
C14	H32	1.093248
C14	C23	1.516611
C15	C18	1.389681
C15	C17	1.390827
C16	C21	1.385528
C17	H33	1.082935
C18	C21	1.378730
C18	H34	1.081869
C20	C25	1.383498
C20	C24	1.390425
C21	H35	1.081041
C22	C29	1.498810
C22	C28	1.389066
C22	C27	1.387845
C23	H37	1.089543
C23	H38	1.088603
C23	H36	1.090042
C24	C27	1.383998
C25	H39	1.082128
C25	C28	1.383614
C27	H40	1.081763
C28	H41	1.081427
C30	H43	1.088542
C30	H42	1.090386
C30	C31	1.509530
C31	H44	1.090195
C31	H45	1.089554
C31	H46	1.090761

Solvation input


CPCM Dielectric	-0.03741318Eh
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	-2074.26476369	Eh
Nuclear Repulsion	3331.61062370	Eh
Electronic Energy	-5405.87538739	Eh
One Electron Energy	-9475.80577977	Eh
Two Electron Energy	4069.93039238	Eh
Potential Energy	-4141.82314039	Eh
Kinetic Energy	2067.55837670	Eh
Virial Ratio	2.00324363
Dispersion correction	-0.024204935	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.50632	-24.59887	-1.09255
y	-35.73601	37.14598	1.40997
z	19.72106	-17.00939	2.71167
μ [Debye]			8.25002

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26476369	Eh
Final Single Point Energy	-2074.28896863
CPCM Dielectric	-0.03741318	Eh
Nuclear Repulsion	3331.6106237	Eh
Dispersion correction	-0.024204935	Eh

Report data

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