lactofen_CONF284_octanol

Title:	lactofen_CONF284_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363224
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_CONF284_octanol
Cl	-0.425057	3.154624	-1.906869
F	-6.060064	2.496685	0.112118
F	-5.468610	1.899780	-1.866872
F	-5.606444	0.437650	-0.295955
O	2.717126	-2.261412	0.416943
O	0.062864	2.778564	0.978959
O	0.699869	-3.576330	1.384877
O	1.149103	-1.923471	-1.144997
O	1.135607	-5.436083	0.214583
O	4.461313	-0.966712	-1.254066
O	5.620407	0.140019	0.160977
N	4.575286	-0.148480	-0.370009
C	2.134458	-0.059745	-0.039306
C	2.725939	-3.666259	0.167180
C	1.122632	2.002152	0.651720
C	3.381103	0.552430	0.053328
C	0.998090	0.675640	0.252093
C	2.372849	2.594963	0.771878
C	1.948585	-1.507793	-0.350646
C	-1.195426	2.443392	0.574017
C	3.505086	1.867345	0.470306
C	-3.804249	1.938696	-0.194690
C	3.881505	-4.253224	0.955160
C	-1.577007	2.607441	-0.751942
C	-2.117008	2.007175	1.510899
C	1.418678	-4.322233	0.573900
C	-2.882898	2.358881	-1.140647
C	-3.422602	1.759078	1.130278
C	-5.233393	1.693491	-0.570120
C	-0.565004	-4.083587	1.850608
C	-1.651926	-3.934603	0.812802
H	2.874358	-3.854362	-0.899573
H	0.027680	0.197488	0.198581
H	2.455914	3.628028	1.082116
H	4.474829	2.341560	0.527186
H	3.952419	-5.321859	0.763591
H	3.759283	-4.101654	2.026783
H	4.817896	-3.795490	0.639611
H	-1.809593	1.879058	2.540508
H	-3.160914	2.504980	-2.175288
H	-4.133310	1.427494	1.876100
H	-0.787515	-3.481088	2.729400
H	-0.455459	-5.119820	2.173638
H	-2.603826	-4.226520	1.258160
H	-1.485852	-4.567819	-0.057685
H	-1.744081	-2.900505	0.479494

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	1.720539
F2	C29	1.339386
F3	C29	1.333959
F4	C29	1.338458
O5	C19	1.322040
O5	C14	1.426904
O6	C20	1.363676
O6	C15	1.353887
O7	C26	1.315576
O7	C30	1.440180
O8	C19	1.201230
O9	C26	1.204118
O10	N12	1.209979
O11	N12	1.207251
N12	C16	1.447951
C13	C16	1.391928
C13	C17	1.384571
C13	C19	1.492757
C14	H32	1.093331
C14	C23	1.516830
C14	C26	1.518109
C15	C18	1.388850
C15	C17	1.390988
C16	C21	1.385007
C17	H33	1.083138
C18	C21	1.379251
C18	H34	1.081837
C20	C25	1.384683
C20	C24	1.389490
C21	H35	1.080980
C22	C28	1.390488
C22	C27	1.385741
C22	C29	1.497840
C23	H38	1.088999
C23	H36	1.087984
C23	H37	1.089168
C24	C27	1.385000
C25	C28	1.382389
C25	H39	1.082133
C27	H40	1.081258
C28	H41	1.082268
C30	C31	1.510178
C30	H42	1.088481
C30	H43	1.090930
C31	H44	1.090721
C31	H46	1.090388
C31	H45	1.089170

Solvation input


CPCM Dielectric	-0.03697279Eh
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	-2074.26442651	Eh
Nuclear Repulsion	3340.51862865	Eh
Electronic Energy	-5414.78305515	Eh
One Electron Energy	-9493.71397801	Eh
Two Electron Energy	4078.93092286	Eh
Potential Energy	-4141.82780351	Eh
Kinetic Energy	2067.56337700	Eh
Virial Ratio	2.00324104
Dispersion correction	-0.024616440	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.59913	-23.55270	-0.95357
y	-32.79203	34.49002	1.69799
z	16.93876	-14.50147	2.43729
μ [Debye]			7.92978

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26442651	Eh
Final Single Point Energy	-2074.28904294
CPCM Dielectric	-0.03697279	Eh
Nuclear Repulsion	3340.51862865	Eh
Dispersion correction	-0.024616440	Eh

Report data

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