lactofen_CONF14_octanol

Title:	lactofen_CONF14_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363308
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_CONF14_octanol
Cl	-0.347587	2.405688	2.367683
F	-5.325829	1.181404	1.266822
F	-5.650859	1.553438	-0.826483
F	-4.723196	-0.277497	-0.190917
O	1.960710	-1.772253	0.635596
O	0.377634	3.247508	-0.359954
O	-0.259493	-4.402653	-0.198933
O	2.204043	-1.792673	-1.593909
O	-0.550579	-2.181508	-0.188023
O	4.755520	-1.163048	-0.153974
O	5.977788	0.583054	-0.259811
N	4.901706	0.037090	-0.236072
C	2.465702	0.246641	-0.395968
C	1.504871	-3.122532	0.644153
C	1.446076	2.417423	-0.349971
C	3.711860	0.852258	-0.300400
C	1.328510	1.034803	-0.423967
C	2.697860	3.020023	-0.270185
C	2.238930	-1.227584	-0.536074
C	-0.877979	2.719343	-0.253724
C	3.829793	2.235583	-0.246778
C	-3.431599	1.674473	-0.044920
C	1.471893	-3.575038	2.091826
C	-1.354751	2.283160	0.977925
C	-1.684697	2.644609	-1.374741
C	0.115700	-3.161447	0.025535
C	-2.628428	1.753201	1.085539
C	-2.964474	2.126268	-1.272291
C	-4.785972	1.039090	0.052989
C	-1.571624	-4.641611	-0.746827
C	-1.590816	-4.489628	-2.248877
H	2.182524	-3.759935	0.069534
H	0.359781	0.558521	-0.507425
H	2.779927	4.097454	-0.217497
H	4.799399	2.706666	-0.171983
H	0.780895	-2.974796	2.684211
H	2.466800	-3.498300	2.529290
H	1.163359	-4.617007	2.152461
H	-1.307533	2.991401	-2.327917
H	-2.976199	1.408663	2.050312
H	-3.577938	2.072329	-2.161279
H	-2.301068	-3.987150	-0.267638
H	-1.802170	-5.665984	-0.459142
H	-1.391033	-3.466105	-2.565453
H	-2.580382	-4.762522	-2.618067
H	-0.865606	-5.150129	-2.724941

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	1.720703
F2	C29	1.336072
F3	C29	1.336433
F4	C29	1.340460
O5	C14	1.425172
O5	C19	1.321696
O6	C15	1.353037
O6	C20	1.366311
O7	C26	1.315959
O7	C30	1.441866
O8	C19	1.199816
O9	C26	1.204083
O10	N12	1.211793
O11	N12	1.206894
N12	C16	1.443735
C13	C17	1.383904
C13	C16	1.388818
C13	C19	1.498130
C14	C26	1.521183
C14	C23	1.517105
C14	H32	1.093473
C15	C18	1.391566
C15	C17	1.389581
C16	C21	1.389378
C17	H33	1.082703
C18	H34	1.081836
C18	C21	1.377377
C20	C24	1.390873
C20	C25	1.383133
C21	H35	1.080578
C22	C27	1.388963
C22	C28	1.388800
C22	C29	1.499208
C23	H37	1.089543
C23	H36	1.090270
C23	H38	1.088379
C24	C27	1.383723
C25	C28	1.384559
C25	H39	1.082156
C27	H40	1.081868
C28	H41	1.081456
C30	H43	1.088694
C30	C31	1.509842
C30	H42	1.090885
C31	H45	1.090877
C31	H44	1.089832
C31	H46	1.090334

Solvation input


CPCM Dielectric	-0.03541501Eh
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	-2074.26584157	Eh
Nuclear Repulsion	3395.39603265	Eh
Electronic Energy	-5469.66187421	Eh
One Electron Energy	-9604.86655787	Eh
Two Electron Energy	4135.20468366	Eh
Potential Energy	-4141.80383727	Eh
Kinetic Energy	2067.53799570	Eh
Virial Ratio	2.00325404
Dispersion correction	-0.024439430	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.42417	-15.12476	-1.70058
y	-28.92902	29.28024	0.35123
z	-7.77998	8.03838	0.25840
μ [Debye]			4.46237

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26584157	Eh
Final Single Point Energy	-2074.290281
CPCM Dielectric	-0.03541501	Eh
Nuclear Repulsion	3395.39603265	Eh
Dispersion correction	-0.024439430	Eh

Report data

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