lactofen_CONF86_octanol

Title:	lactofen_CONF86_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363154
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_CONF86_octanol
Cl	-0.389023	2.406237	2.396929
F	-5.694509	2.153051	0.417761
F	-5.279393	0.751142	-1.157776
F	-4.923105	0.207583	0.892069
O	1.993603	-1.785767	0.543293
O	0.398337	3.281416	-0.299955
O	-0.233630	-4.381447	-0.377454
O	2.208134	-1.710126	-1.688250
O	-0.521910	-2.166432	-0.279601
O	4.768781	-1.145733	-0.247113
O	5.990877	0.603315	-0.216052
N	4.915032	0.057369	-0.245698
C	2.479467	0.277201	-0.409685
C	1.542916	-3.136909	0.498300
C	1.462909	2.446673	-0.297754
C	3.725670	0.875835	-0.277984
C	1.343369	1.067808	-0.420317
C	2.714781	3.042571	-0.176242
C	2.253721	-1.190380	-0.607838
C	-0.863709	2.762671	-0.229668
C	3.844904	2.255644	-0.167216
C	-3.433510	1.744619	-0.085625
C	1.525580	-3.653176	1.924894
C	-1.371024	2.317765	0.986900
C	-1.648454	2.710975	-1.366896
C	0.147823	-3.152380	-0.107609
C	-2.653647	1.806390	1.062555
C	-2.937448	2.208097	-1.296522
C	-4.831573	1.211175	0.013095
C	-1.557246	-4.576750	-0.915706
C	-1.757479	-6.055500	-1.117781
H	2.216776	-3.746037	-0.110312
H	0.374647	0.597266	-0.532229
H	2.798183	4.117130	-0.083049
H	4.814293	2.721729	-0.064089
H	2.524849	-3.594585	2.355042
H	1.218792	-4.697374	1.941701
H	0.840127	-3.081634	2.551017
H	-1.247504	3.063102	-2.308333
H	-3.027637	1.458315	2.016268
H	-3.532552	2.174550	-2.198471
H	-1.645067	-4.035520	-1.859607
H	-2.295072	-4.171914	-0.220411
H	-1.036725	-6.469123	-1.823569
H	-2.754765	-6.224646	-1.524329
H	-1.683304	-6.605390	-0.179180

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	1.720562
F2	C29	1.339979
F3	C29	1.335332
F4	C29	1.337225
O5	C14	1.425036
O5	C19	1.321836
O6	C15	1.352817
O6	C20	1.366308
O7	C26	1.314887
O7	C30	1.442157
O8	C19	1.199793
O9	C26	1.204250
O10	N12	1.211959
O11	N12	1.206805
N12	C16	1.444130
C13	C17	1.384157
C13	C16	1.388787
C13	C19	1.498005
C14	C26	1.521069
C14	C23	1.517235
C14	H32	1.093404
C15	C17	1.389453
C15	C18	1.391777
C16	C21	1.389374
C17	H33	1.082754
C18	C21	1.377140
C18	H34	1.081812
C20	C25	1.382673
C20	C24	1.391168
C21	H35	1.080549
C22	C29	1.499629
C22	C27	1.389359
C22	C28	1.388222
C23	H36	1.089495
C23	H38	1.090200
C23	H37	1.088463
C24	C27	1.382877
C25	H39	1.082154
C25	C28	1.385404
C27	H40	1.081940
C28	H41	1.081104
C30	H43	1.091657
C30	C31	1.505865
C30	H42	1.091600
C31	H44	1.090278
C31	H45	1.090170
C31	H46	1.090345

Solvation input


CPCM Dielectric	-0.03585963Eh
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	-2074.26696995	Eh
Nuclear Repulsion	3366.98407800	Eh
Electronic Energy	-5441.25104795	Eh
One Electron Energy	-9547.95331789	Eh
Two Electron Energy	4106.70226993	Eh
Potential Energy	-4141.80724218	Eh
Kinetic Energy	2067.54027223	Eh
Virial Ratio	2.00325348
Dispersion correction	-0.023876714	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.55663	-15.20289	-1.64626
y	-33.72032	33.91873	0.19841
z	-5.42853	5.72674	0.29821
μ [Debye]			4.28236

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26696995	Eh
Final Single Point Energy	-2074.29084666
CPCM Dielectric	-0.03585963	Eh
Nuclear Repulsion	3366.984078	Eh
Dispersion correction	-0.023876714	Eh

Report data

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