lactofen_CONF11_octanol

Title:	lactofen_CONF11_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363326
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_CONF11_octanol
Cl	-0.302320	2.213735	2.381742
F	-5.399797	1.182259	0.882544
F	-5.261254	0.717098	-1.214167
F	-4.400479	-0.607273	0.243170
O	1.980208	-1.749929	0.470264
O	0.402724	3.265068	-0.278643
O	-0.394307	-4.214808	-0.455656
O	2.364130	-1.678604	-1.740915
O	-0.475738	-1.978931	-0.534714
O	4.840810	-1.085713	-0.185021
O	6.042674	0.678361	-0.158631
N	4.974384	0.118717	-0.200604
C	2.544072	0.307534	-0.437814
C	1.461710	-3.075218	0.394435
C	1.490394	2.458339	-0.293633
C	3.776781	0.922469	-0.264628
C	1.398316	1.081881	-0.458466
C	2.728856	3.072316	-0.137754
C	2.331815	-1.159153	-0.660701
C	-0.831375	2.680586	-0.219640
C	3.871177	2.301928	-0.125702
C	-3.292608	1.425629	-0.129621
C	1.375179	-3.607677	1.812677
C	-1.286121	2.122190	0.972795
C	-1.625714	2.643716	-1.349314
C	0.088453	-3.006403	-0.259859
C	-2.510940	1.486041	1.019391
C	-2.863565	2.021152	-1.305611
C	-4.591888	0.683848	-0.061128
C	-1.711317	-4.348991	-1.026626
C	-2.805863	-4.103736	-0.014518
H	2.118830	-3.713080	-0.203474
H	0.441384	0.597506	-0.603681
H	2.792517	4.145197	-0.014245
H	4.831030	2.779327	0.010288
H	2.362184	-3.600817	2.273646
H	1.020533	-4.636237	1.806449
H	0.698220	-3.012117	2.425562
H	-1.269326	3.091072	-2.268022
H	-2.841244	1.036725	1.947435
H	-3.466087	1.996289	-2.202675
H	-1.742415	-5.376265	-1.384641
H	-1.808677	-3.689610	-1.890345
H	-2.846494	-3.065753	0.312899
H	-2.688533	-4.742491	0.861525
H	-3.766647	-4.342750	-0.472497

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	1.720865
F2	C29	1.338524
F3	C29	1.333662
F4	C29	1.340234
O5	C14	1.425125
O5	C19	1.323528
O6	C15	1.354276
O6	C20	1.366785
O7	C26	1.315917
O7	C30	1.441710
O8	C19	1.199056
O9	C26	1.203975
O10	N12	1.211914
O11	N12	1.206734
N12	C16	1.443734
C13	C17	1.383039
C13	C16	1.388420
C13	C19	1.498634
C14	C26	1.522718
C14	C23	1.517370
C14	H32	1.093695
C15	C17	1.389347
C15	C18	1.391062
C16	C21	1.389647
C17	H33	1.082324
C18	C21	1.377875
C18	H34	1.081841
C20	C25	1.381484
C20	C24	1.393019
C21	H35	1.080611
C22	C27	1.391001
C22	C28	1.386246
C22	C29	1.497684
C23	H36	1.089366
C23	H38	1.090226
C23	H37	1.088002
C24	C27	1.380956
C25	H39	1.082203
C25	C28	1.386280
C27	H40	1.082706
C28	H41	1.080914
C30	H42	1.088317
C30	H43	1.090996
C30	C31	1.510809
C31	H44	1.089156
C31	H45	1.090516
C31	H46	1.090861

Solvation input


CPCM Dielectric	-0.03500396Eh
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	-2074.26437225	Eh
Nuclear Repulsion	3436.58755044	Eh
Electronic Energy	-5510.85192269	Eh
One Electron Energy	-9687.19613215	Eh
Two Electron Energy	4176.34420946	Eh
Potential Energy	-4141.81389328	Eh
Kinetic Energy	2067.54952103	Eh
Virial Ratio	2.00324773
Dispersion correction	-0.025463988	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.88123	-10.89300	-2.01177
y	-25.85817	26.21799	0.35982
z	-2.68113	3.07131	0.39019
μ [Debye]			5.28850

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26437225	Eh
Final Single Point Energy	-2074.28983624
CPCM Dielectric	-0.03500396	Eh
Nuclear Repulsion	3436.58755044	Eh
Dispersion correction	-0.025463988	Eh

Report data

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