lactofen_CONF211_octanol

Title:	lactofen_CONF211_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363268
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_CONF211_octanol
Cl	-1.222586	2.327034	2.801178
F	-5.698521	1.250808	0.289461
F	-5.279210	1.261491	-1.817339
F	-4.863031	-0.493356	-0.649871
O	2.409012	-2.167570	0.353133
O	0.375096	2.736477	0.409076
O	-0.054942	-2.547040	-0.218629
O	2.462023	-1.864874	-1.872391
O	-0.000057	-4.761808	0.107769
O	5.081232	-1.166256	-0.696165
O	6.066401	0.706785	-0.978236
N	5.086718	0.044447	-0.737300
C	2.657298	0.005588	-0.418500
C	2.046820	-3.544299	0.239609
C	1.489236	2.034536	0.102493
C	3.842476	0.727972	-0.471072
C	1.476731	0.663180	-0.120974
C	2.679175	2.752798	0.048714
C	2.536493	-1.450677	-0.749588
C	-0.860054	2.228801	0.136216
C	3.856492	2.096377	-0.236127
C	-3.436729	1.348030	-0.360685
C	2.502049	-4.242461	1.504605
C	-1.741998	2.022677	1.189222
C	-1.263565	1.974832	-1.165007
C	0.544147	-3.689610	0.039477
C	-3.034838	1.590011	0.944958
C	-2.548740	1.529834	-1.414277
C	-4.821499	0.846704	-0.632675
C	-1.485167	-2.520589	-0.394503
C	-2.190836	-2.360891	0.929955
H	2.537935	-3.999246	-0.626300
H	0.553767	0.100894	-0.065681
H	2.679811	3.818496	0.234356
H	4.781178	2.654623	-0.267785
H	3.580599	-4.139493	1.618157
H	2.276469	-5.305091	1.444265
H	2.015099	-3.835446	2.390926
H	-0.576184	2.137581	-1.985371
H	-3.707986	1.442953	1.778947
H	-2.845496	1.342163	-2.437057
H	-1.816442	-3.413667	-0.925092
H	-1.666281	-1.661312	-1.038316
H	-3.264548	-2.289260	0.757881
H	-1.872789	-1.452072	1.442529
H	-2.019043	-3.211419	1.589820

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	1.720705
F2	C29	1.335216
F3	C29	1.336030
F4	C29	1.340814
O5	C14	1.428094
O5	C19	1.321431
O6	C15	1.352044
O6	C20	1.363005
O7	C30	1.441241
O7	C26	1.315672
O8	C19	1.199079
O9	C26	1.204338
O10	N12	1.211414
O11	N12	1.206864
N12	C16	1.444376
C13	C17	1.383722
C13	C16	1.388974
C13	C19	1.498306
C14	C23	1.514886
C14	C26	1.522890
C14	H32	1.094518
C15	C17	1.389500
C15	C18	1.390952
C16	C21	1.388498
C17	H33	1.082167
C18	H34	1.081747
C18	C21	1.377715
C20	C24	1.388933
C20	C25	1.385822
C21	H35	1.080595
C22	C27	1.387363
C22	C28	1.389832
C22	C29	1.497630
C23	H36	1.089388
C23	H38	1.090113
C23	H37	1.087984
C24	C27	1.385027
C25	C28	1.382691
C25	H39	1.082579
C27	H40	1.081800
C28	H41	1.081371
C30	H42	1.090347
C30	H43	1.088878
C30	C31	1.509192
C31	H46	1.090107
C31	H44	1.089770
C31	H45	1.090797

Solvation input


CPCM Dielectric	-0.03786821Eh
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	-2074.26320905	Eh
Nuclear Repulsion	3419.75485314	Eh
Electronic Energy	-5494.01806218	Eh
One Electron Energy	-9650.95251703	Eh
Two Electron Energy	4156.93445484	Eh
Potential Energy	-4141.81417611	Eh
Kinetic Energy	2067.55096706	Eh
Virial Ratio	2.00324647
Dispersion correction	-0.027246284	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.85409	-18.39106	-1.53697
y	-21.45972	23.50403	2.04431
z	1.98338	-1.25669	0.72669
μ [Debye]			6.75829

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26320905	Eh
Final Single Point Energy	-2074.29045533
CPCM Dielectric	-0.03786821	Eh
Nuclear Repulsion	3419.75485314	Eh
Dispersion correction	-0.027246284	Eh

Report data

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