lactofen_CONF31_octanol

Title:	lactofen_CONF31_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363221
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_CONF31_octanol
Cl	-0.483054	2.546782	-2.422248
F	-5.539111	1.319568	0.972540
F	-5.283284	0.933217	-1.127208
F	-4.611558	-0.505178	0.321261
O	2.012366	-1.827555	1.007831
O	0.415150	3.153446	0.312522
O	-0.447482	-4.192165	0.049546
O	2.467262	-1.774824	-1.189274
O	-0.424181	-1.956575	-0.030799
O	4.951189	-1.093239	0.247520
O	6.071983	0.664495	-0.218234
N	5.036265	0.094699	0.026042
C	2.591571	0.226551	0.087290
C	1.454344	-3.135881	0.915084
C	1.509766	2.362522	0.235693
C	3.820478	0.871800	0.074249
C	1.432764	0.976925	0.180029
C	2.744169	3.004916	0.220992
C	2.394083	-1.243532	-0.116417
C	-0.824572	2.581716	0.247701
C	3.898864	2.256925	0.142472
C	-3.351928	1.464268	0.117493
C	1.344175	-3.683242	2.325594
C	-1.380781	2.255702	-0.983712
C	-1.534221	2.348738	1.412273
C	0.089253	-3.008807	0.251516
C	-2.645169	1.695739	-1.053854
C	-2.799241	1.791812	1.349930
C	-4.698960	0.808128	0.066829
C	-1.769868	-4.258382	-0.522969
C	-2.849701	-3.961013	0.490898
H	2.092696	-3.787964	0.312217
H	0.477994	0.468262	0.191724
H	2.796730	4.084137	0.274624
H	4.856617	2.757516	0.146700
H	2.329195	-3.710195	2.790473
H	0.961530	-4.701692	2.304293
H	0.681681	-3.076929	2.943669
H	-1.092826	2.604840	2.366684
H	-3.057440	1.445864	-2.022079
H	-3.338981	1.613570	2.270296
H	-1.852562	-5.281832	-0.883999
H	-1.833651	-3.592622	-1.385016
H	-3.822315	-4.131883	0.027349
H	-2.827031	-2.927646	0.834965
H	-2.774874	-4.619860	1.356562

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	1.720473
F2	C29	1.337063
F3	C29	1.335218
F4	C29	1.340577
O5	C14	1.425380
O5	C19	1.323149
O6	C15	1.352645
O6	C20	1.366743
O7	C26	1.314995
O7	C30	1.442520
O8	C19	1.199437
O9	C26	1.204371
O10	N12	1.211399
O11	N12	1.207083
N12	C16	1.443727
C13	C17	1.383653
C13	C16	1.388067
C13	C19	1.497211
C14	C26	1.523136
C14	C23	1.516997
C14	H32	1.093688
C15	C18	1.391631
C15	C17	1.388851
C16	C21	1.389018
C17	H33	1.081878
C18	H34	1.081830
C18	C21	1.378034
C20	C25	1.383513
C20	C24	1.389975
C21	H35	1.080694
C22	C27	1.387494
C22	C28	1.389838
C22	C29	1.499194
C23	H36	1.089543
C23	H38	1.090197
C23	H37	1.088169
C24	C27	1.384614
C25	C28	1.383593
C25	H39	1.082275
C27	H40	1.081603
C28	H41	1.081741
C30	H43	1.091068
C30	H42	1.088407
C30	C31	1.510759
C31	H45	1.089378
C31	H46	1.090437
C31	H44	1.090895

Solvation input


CPCM Dielectric	-0.03527064Eh
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	-2074.26481072	Eh
Nuclear Repulsion	3417.58169078	Eh
Electronic Energy	-5491.84650151	Eh
One Electron Energy	-9649.13823515	Eh
Two Electron Energy	4157.29173364	Eh
Potential Energy	-4141.80988391	Eh
Kinetic Energy	2067.54507319	Eh
Virial Ratio	2.00325010
Dispersion correction	-0.025203114	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.46216	-11.56834	-2.10618
y	-27.23042	27.41874	0.18832
z	13.96994	-12.11408	1.85586
μ [Debye]			7.15131

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26481072	Eh
Final Single Point Energy	-2074.29001384
CPCM Dielectric	-0.03527064	Eh
Nuclear Repulsion	3417.58169078	Eh
Dispersion correction	-0.025203114	Eh

Report data

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