lactofen_CONF361_octanol

Title:	lactofen_CONF361_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363204
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_CONF361_octanol
Cl	-2.461161	1.726836	2.798201
F	-5.039799	5.676027	0.577197
F	-4.211640	5.902813	-1.396255
F	-5.871720	4.577806	-1.073147
O	2.929267	-2.615860	0.601080
O	-1.327651	0.618374	0.369000
O	2.738508	-6.067217	-0.128532
O	2.423524	-2.702346	-1.579187
O	1.130158	-4.633859	0.477570
O	4.585762	-0.753665	-0.851579
O	4.692417	1.370309	-1.018033
N	4.082850	0.348249	-0.819069
C	1.929328	-0.733386	-0.345625
C	3.438118	-3.947318	0.556893
C	-0.011714	0.619186	0.061390
C	2.672144	0.431674	-0.519910
C	0.583475	-0.633661	-0.053995
C	0.734961	1.779667	-0.107746
C	2.481254	-2.112797	-0.535171
C	-2.096260	1.718571	0.133951
C	2.080226	1.679335	-0.399288
C	-3.777888	3.877603	-0.282781
C	4.075346	-4.233924	1.903195
C	-2.732305	2.324842	1.207952
C	-2.299365	2.196915	-1.151690
C	2.288205	-4.903850	0.289153
C	-3.584972	3.397960	1.003280
C	-3.135556	3.276936	-1.360504
C	-4.722574	5.012173	-0.537282
C	1.784422	-7.121165	-0.364422
C	2.551441	-8.349027	-0.780513
H	4.187638	-4.036174	-0.234161
H	-0.015203	-1.526238	0.080971
H	0.289842	2.760002	-0.004525
H	2.660361	2.582406	-0.522491
H	3.348940	-4.174525	2.713807
H	4.877235	-3.522246	2.096792
H	4.510586	-5.232003	1.903183
H	-1.808656	1.718370	-1.989772
H	-4.077105	3.848163	1.854386
H	-3.283442	3.634906	-2.370755
H	1.088491	-6.808076	-1.145044
H	1.213304	-7.305562	0.547402
H	3.123226	-8.178638	-1.692999
H	1.847604	-9.157995	-0.976160
H	3.233083	-8.683588	0.001887

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	1.720471
F2	C29	1.335439
F3	C29	1.338704
F4	C29	1.340284
O5	C19	1.320929
O5	C14	1.426065
O6	C20	1.362513
O6	C15	1.351412
O7	C30	1.441087
O7	C26	1.315544
O8	C19	1.200363
O9	C26	1.203939
O10	N12	1.211690
O11	N12	1.206551
N12	C16	1.444489
C13	C16	1.392665
C13	C19	1.497773
C13	C17	1.380693
C14	C23	1.516816
C14	C26	1.519519
C14	H32	1.093363
C15	C17	1.391829
C15	C18	1.390269
C16	C21	1.386209
C17	H33	1.083201
C18	H34	1.081592
C18	C21	1.380145
C20	C25	1.386700
C20	C24	1.387658
C21	H35	1.080404
C22	C27	1.386083
C22	C28	1.390999
C22	C29	1.498149
C23	H37	1.089491
C23	H38	1.088851
C23	H36	1.090085
C24	C27	1.385826
C25	C28	1.381761
C25	H39	1.082674
C27	H40	1.081323
C28	H41	1.081952
C30	C31	1.506352
C30	H42	1.091657
C30	H43	1.091605
C31	H46	1.090283
C31	H45	1.089997
C31	H44	1.090230

Solvation input


CPCM Dielectric	-0.03783784Eh
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	-2074.26726557	Eh
Nuclear Repulsion	3171.20078445	Eh
Electronic Energy	-5245.46805002	Eh
One Electron Energy	-9155.69254920	Eh
Two Electron Energy	3910.22449917	Eh
Potential Energy	-4141.81134037	Eh
Kinetic Energy	2067.54407480	Eh
Virial Ratio	2.00325178
Dispersion correction	-0.022403628	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.35006	-37.93287	-0.58281
y	-59.36924	58.76655	-0.60269
z	-1.84815	2.36981	0.52166
μ [Debye]			2.50987

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26726557	Eh
Final Single Point Energy	-2074.2896692
CPCM Dielectric	-0.03783784	Eh
Nuclear Repulsion	3171.20078445	Eh
Dispersion correction	-0.022403628	Eh

Report data

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