lactofen_CONF7_octanol

Title:	lactofen_CONF7_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363168
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_CONF7_octanol
Cl	-0.251935	2.184194	2.369700
F	-5.308827	0.985677	1.004390
F	-5.293389	0.753471	-1.133996
F	-4.310027	-0.693943	0.115207
O	1.972255	-1.734043	0.548294
O	0.407055	3.264996	-0.293748
O	-0.688025	-4.002022	-0.034483
O	2.145492	-1.738598	-1.689900
O	-0.604551	-1.766511	-0.099588
O	4.781212	-1.153021	-0.318309
O	6.010709	0.589446	-0.213144
N	4.933878	0.048943	-0.282828
C	2.503552	0.278340	-0.469073
C	1.351042	-3.016867	0.559094
C	1.487467	2.448078	-0.327747
C	3.749106	0.873059	-0.320313
C	1.372812	1.073343	-0.488032
C	2.737861	3.042473	-0.190779
C	2.237618	-1.187790	-0.628958
C	-0.827223	2.681096	-0.216877
C	3.867560	2.252340	-0.193228
C	-3.273397	1.396263	-0.103998
C	1.416030	-3.542379	1.980994
C	-1.257351	2.103351	0.975655
C	-1.640534	2.651225	-1.333267
C	-0.088731	-2.837651	0.092842
C	-2.472457	1.448624	1.031842
C	-2.871023	2.015049	-1.277847
C	-4.550737	0.616641	-0.034815
C	-2.069029	-4.026129	-0.448942
C	-2.209788	-3.904527	-1.948071
H	1.868965	-3.705549	-0.114291
H	0.406922	0.603596	-0.617891
H	2.822160	4.114575	-0.071952
H	4.837263	2.715438	-0.077689
H	0.981378	-4.538473	2.032244
H	0.880419	-2.894894	2.675558
H	2.454092	-3.618331	2.302387
H	-1.302529	3.111275	-2.252679
H	-2.780095	0.979572	1.957871
H	-3.486784	1.994934	-2.165973
H	-2.628621	-3.246820	0.070573
H	-2.437676	-4.990396	-0.103147
H	-1.875222	-2.935755	-2.319539
H	-3.262727	-4.014845	-2.211706
H	-1.653948	-4.687725	-2.465153

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	1.720685
F2	C29	1.338221
F3	C29	1.333587
F4	C29	1.340924
O5	C14	1.425363
O5	C19	1.324663
O6	C15	1.354917
O6	C20	1.367586
O7	C26	1.315722
O7	C30	1.442057
O8	C19	1.198947
O9	C26	1.204342
O10	N12	1.212140
O11	N12	1.206882
N12	C16	1.443696
C13	C17	1.382376
C13	C16	1.388245
C13	C19	1.498606
C14	C26	1.523960
C14	C23	1.517296
C14	H32	1.093606
C15	C17	1.388788
C15	C18	1.391241
C16	C21	1.390179
C17	H33	1.081882
C18	C21	1.378599
C18	H34	1.081956
C20	C25	1.381555
C20	C24	1.393173
C21	H35	1.080802
C22	C27	1.390820
C22	C28	1.386623
C22	C29	1.498063
C23	H38	1.089328
C23	H37	1.090200
C23	H36	1.088004
C24	C27	1.381415
C25	H39	1.082225
C25	C28	1.386324
C27	H40	1.082673
C28	H41	1.080895
C30	H43	1.088708
C30	C31	1.510625
C30	H42	1.091037
C31	H45	1.091033
C31	H44	1.090157
C31	H46	1.090748

Solvation input


CPCM Dielectric	-0.03449131Eh
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	-2074.26370021	Eh
Nuclear Repulsion	3461.16701777	Eh
Electronic Energy	-5535.43071797	Eh
One Electron Energy	-9736.47578409	Eh
Two Electron Energy	4201.04506612	Eh
Potential Energy	-4141.79936217	Eh
Kinetic Energy	2067.53566197	Eh
Virial Ratio	2.00325413
Dispersion correction	-0.025934132	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.76013	-11.73347	-1.97334
y	-24.33810	24.79529	0.45719
z	-6.41106	6.75154	0.34048
μ [Debye]			5.22092

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26370021	Eh
Final Single Point Energy	-2074.28963434
CPCM Dielectric	-0.03449131	Eh
Nuclear Repulsion	3461.16701777	Eh
Dispersion correction	-0.025934132	Eh

Report data

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