lactofen_CONF109_octanol

Title:	lactofen_CONF109_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363327
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_CONF109_octanol
Cl	-1.114447	3.500136	-2.136475
F	-4.979121	0.335808	1.620405
F	-5.428524	1.114935	-0.333066
F	-4.384566	-0.754405	-0.135384
O	2.164999	-2.027966	0.534414
O	0.517617	3.023006	0.232353
O	-0.459919	-4.197319	-0.435306
O	2.460656	-1.713620	-1.667882
O	-0.378168	-1.972977	-0.195537
O	4.986019	-1.283384	-0.013857
O	6.162100	0.452441	0.387634
N	5.106987	-0.092591	0.173974
C	2.692598	0.119429	-0.165106
C	1.562023	-3.303068	0.332848
C	1.617176	2.236326	0.176561
C	3.909000	0.711340	0.145813
C	1.546676	0.891853	-0.163265
C	2.839719	2.830307	0.470815
C	2.477250	-1.315829	-0.537086
C	-0.705365	2.417960	0.293142
C	3.985923	2.065354	0.449441
C	-3.183939	1.196439	0.368162
C	1.598174	-4.037319	1.659964
C	-1.585300	2.566460	-0.769448
C	-1.069135	1.663182	1.396889
C	0.132237	-3.061972	-0.134286
C	-2.831973	1.964077	-0.732246
C	-2.304482	1.045582	1.433156
C	-4.497180	0.478445	0.381850
C	-1.844446	-4.170121	-0.837662
C	-2.780376	-4.038925	0.340503
H	2.103830	-3.876795	-0.423783
H	0.602417	0.430891	-0.419023
H	2.888696	3.880434	0.725645
H	4.933832	2.525206	0.689246
H	2.627425	-4.125054	2.005778
H	1.202641	-5.044118	1.542660
H	1.015093	-3.522913	2.423906
H	-0.380124	1.551800	2.224496
H	-3.503320	2.089913	-1.571074
H	-2.566739	0.451065	2.297546
H	-1.993889	-5.123327	-1.341820
H	-2.003208	-3.375489	-1.568313
H	-2.611784	-4.830190	1.071626
H	-3.806864	-4.131863	-0.016260
H	-2.689889	-3.076468	0.842328

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	1.721109
F2	C29	1.336649
F3	C29	1.335525
F4	C29	1.341690
O5	C14	1.424814
O5	C19	1.323915
O6	C15	1.353148
O6	C20	1.365819
O7	C26	1.315399
O7	C30	1.442063
O8	C19	1.198838
O9	C26	1.204232
O10	N12	1.211570
O11	N12	1.206637
N12	C16	1.443008
C13	C17	1.381948
C13	C16	1.388043
C13	C19	1.498235
C14	C26	1.523361
C14	C23	1.517125
C14	H32	1.093256
C15	C17	1.388546
C15	C18	1.390687
C16	C21	1.389770
C17	H33	1.081445
C18	C21	1.378185
C18	H34	1.081713
C20	C25	1.385740
C20	C24	1.387601
C21	H35	1.080510
C22	C28	1.389394
C22	C29	1.496765
C22	C27	1.387100
C23	H36	1.089331
C23	H38	1.090048
C23	H37	1.088049
C24	C27	1.385079
C25	C28	1.381603
C25	H39	1.082624
C27	H40	1.081746
C28	H41	1.081388
C30	H43	1.091099
C30	H42	1.088628
C30	C31	1.510381
C31	H46	1.089192
C31	H44	1.090442
C31	H45	1.090686

Solvation input


CPCM Dielectric	-0.03508035Eh
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	-2074.26366167	Eh
Nuclear Repulsion	3414.45119460	Eh
Electronic Energy	-5488.71485627	Eh
One Electron Energy	-9642.55715801	Eh
Two Electron Energy	4153.84230174	Eh
Potential Energy	-4141.83295652	Eh
Kinetic Energy	2067.56929485	Eh
Virial Ratio	2.00323780
Dispersion correction	-0.025551620	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.25702	-13.03874	-1.78172
y	-29.78200	29.60898	-0.17302
z	10.00481	-8.33898	1.66583
μ [Debye]			6.21544

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26366167	Eh
Final Single Point Energy	-2074.28921329
CPCM Dielectric	-0.03508035	Eh
Nuclear Repulsion	3414.4511946	Eh
Dispersion correction	-0.025551620	Eh

Report data

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