lactofen_CONF100_octanol

Title:	lactofen_CONF100_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363334
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_CONF100_octanol
Cl	-0.501755	1.682735	-2.586068
F	-5.764291	1.564999	0.760465
F	-5.468004	0.753316	-1.210813
F	-4.868449	-0.374045	0.518112
O	2.327598	-1.972309	-0.422628
O	0.234864	3.117717	-0.109089
O	-0.222895	-2.644921	-0.260846
O	1.816562	-1.639893	1.732489
O	0.279443	-4.484437	0.918728
O	5.881840	0.556779	-0.076452
O	4.757053	-1.057366	0.752715
N	4.844109	0.056481	0.283290
C	2.400103	0.214741	0.372361
C	2.012110	-3.368700	-0.325282
C	1.324523	2.323786	-0.005092
C	3.628892	0.826444	0.161645
C	1.244515	0.971137	0.300793
C	2.557476	2.933691	-0.209972
C	2.193969	-1.237096	0.665361
C	-1.009787	2.557120	-0.087593
C	3.709646	2.183516	-0.123191
C	-3.558930	1.488379	-0.045584
C	3.061804	-4.166384	0.415514
C	-1.493103	1.862613	-1.191418
C	-1.804276	2.717462	1.032831
C	0.598891	-3.563684	0.213603
C	-2.766234	1.322551	-1.172613
C	-3.082185	2.187470	1.054899
C	-4.918294	0.862910	0.001543
C	-1.598061	-2.647857	0.162615
C	-1.779454	-1.906773	1.464854
H	1.992532	-3.695850	-1.368683
H	0.289812	0.491238	0.475107
H	2.610041	3.990921	-0.432797
H	4.666888	2.662406	-0.270696
H	2.858095	-5.229599	0.295876
H	3.098784	-3.946076	1.480090
H	4.043477	-3.976822	-0.017189
H	-1.420814	3.261664	1.885750
H	-3.122391	0.781290	-2.038827
H	-3.689094	2.323072	1.939324
H	-1.970563	-3.670465	0.227245
H	-2.133428	-2.147976	-0.643314
H	-1.242093	-2.379875	2.286306
H	-2.837827	-1.901584	1.725903
H	-1.450860	-0.869814	1.384743

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	1.720516
F2	C29	1.335890
F3	C29	1.335664
F4	C29	1.341412
O5	C14	1.434893
O5	C19	1.319892
O6	C20	1.365243
O6	C15	1.352220
O7	C30	1.438892
O7	C26	1.320818
O8	C19	1.201434
O9	C26	1.202927
O10	N12	1.206896
O11	N12	1.211855
N12	C16	1.443743
C13	C16	1.388706
C13	C17	1.382982
C13	C19	1.495383
C14	C26	1.524993
C14	H32	1.093662
C14	C23	1.512262
C15	C17	1.389110
C15	C18	1.390731
C16	C21	1.388991
C17	H33	1.082657
C18	C21	1.377603
C18	H34	1.081734
C20	C24	1.390814
C20	C25	1.382849
C21	H35	1.080465
C22	C29	1.497098
C22	C28	1.388192
C22	C27	1.387826
C23	H36	1.089145
C23	H37	1.087762
C23	H38	1.089425
C24	C27	1.383070
C25	C28	1.383629
C25	H39	1.081975
C27	H40	1.081729
C28	H41	1.081173
C30	H42	1.090258
C30	H43	1.089046
C30	C31	1.509283
C31	H46	1.090723
C31	H44	1.089663
C31	H45	1.090104

Solvation input


CPCM Dielectric	-0.03835565Eh
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	-2074.26200661	Eh
Nuclear Repulsion	3473.63166553	Eh
Electronic Energy	-5547.89367214	Eh
One Electron Energy	-9759.55127622	Eh
Two Electron Energy	4211.65760408	Eh
Potential Energy	-4141.82953095	Eh
Kinetic Energy	2067.56752433	Eh
Virial Ratio	2.00323785
Dispersion correction	-0.028697932	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.52189	-19.13288	-1.61099
y	-18.03367	20.36232	2.32865
z	10.09233	-11.06801	-0.97568
μ [Debye]			7.61261

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26200661	Eh
Final Single Point Energy	-2074.29070455
CPCM Dielectric	-0.03835565	Eh
Nuclear Repulsion	3473.63166553	Eh
Dispersion correction	-0.028697932	Eh

Report data

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