lactofen_CONF456_octanol

Title:	lactofen_CONF456_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363190
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_CONF456_octanol
Cl	-3.030427	0.471047	2.378209
F	-5.120243	4.712589	-1.734285
F	-6.145827	3.995096	0.015052
F	-4.600964	5.476309	0.206546
O	3.554551	-2.470709	0.159257
O	-1.159372	0.257965	0.187356
O	1.893896	-4.430867	0.063190
O	2.870413	-2.367449	-1.972826
O	3.408470	-5.944490	-0.583681
O	4.912644	-0.242461	-0.912149
O	4.903992	1.656539	0.062241
N	4.346064	0.670148	-0.352516
C	2.267926	-0.635697	-0.457964
C	4.158435	-3.745760	-0.052020
C	0.176764	0.425985	0.056049
C	2.913918	0.566491	-0.184789
C	0.892675	-0.697231	-0.342016
C	0.827233	1.620547	0.340825
C	2.956252	-1.899310	-0.871218
C	-2.019083	1.298330	0.024237
C	2.200462	1.686079	0.214940
C	-3.927145	3.281211	-0.299527
C	5.016189	-4.045391	1.161990
C	-3.003606	1.485483	0.988002
C	-1.984605	2.115404	-1.094881
C	3.109786	-4.830448	-0.236489
C	-3.963851	2.468296	0.825434
C	-2.932699	3.110035	-1.253857
C	-4.949732	4.364114	-0.455816
C	0.813919	-5.378387	-0.044767
C	-0.470676	-4.636530	0.218364
H	4.782464	-3.727001	-0.949522
H	0.365756	-1.621448	-0.546103
H	0.282745	2.497571	0.664242
H	2.705615	2.617243	0.427999
H	5.782399	-3.279406	1.277078
H	5.519654	-5.001472	1.029875
H	4.422832	-4.090213	2.075392
H	-1.226849	1.967527	-1.853856
H	-4.725731	2.590604	1.584042
H	-2.887805	3.732166	-2.136865
H	0.965941	-6.177347	0.683516
H	0.812867	-5.821768	-1.042022
H	-0.477292	-4.171943	1.204709
H	-1.301953	-5.340679	0.177360
H	-0.652444	-3.867309	-0.533020

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	1.721184
F2	C29	1.336036
F3	C29	1.337361
F4	C29	1.340649
O5	C14	1.426558
O5	C19	1.321491
O6	C15	1.353045
O6	C20	1.359437
O7	C30	1.440763
O7	C26	1.314481
O8	C19	1.200026
O9	C26	1.204510
O10	N12	1.211221
O11	N12	1.206762
N12	C16	1.445655
C13	C16	1.391828
C13	C19	1.497094
C13	C17	1.381501
C14	H32	1.093286
C14	C26	1.519948
C14	C23	1.516358
C15	C18	1.389671
C15	C17	1.390179
C16	C21	1.386463
C17	H33	1.083269
C18	C21	1.380543
C18	H34	1.081775
C20	C24	1.390379
C20	C25	1.386082
C21	H35	1.080574
C22	C27	1.388422
C22	C28	1.388874
C22	C29	1.497595
C23	H36	1.089521
C23	H37	1.088587
C23	H38	1.090131
C24	C27	1.383626
C25	H39	1.082638
C25	C28	1.383274
C27	H40	1.082084
C28	H41	1.081095
C30	H42	1.091716
C30	H43	1.091378
C30	C31	1.506577
C31	H45	1.090197
C31	H44	1.090303
C31	H46	1.090559

Solvation input


CPCM Dielectric	-0.03890779Eh
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	-2074.26552987	Eh
Nuclear Repulsion	3236.29877040	Eh
Electronic Energy	-5310.56430027	Eh
One Electron Energy	-9284.59646439	Eh
Two Electron Energy	3974.03216412	Eh
Potential Energy	-4141.81482496	Eh
Kinetic Energy	2067.54929509	Eh
Virial Ratio	2.00324840
Dispersion correction	-0.023690664	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.19024	-34.10457	-1.91432
y	-41.99349	42.74215	0.74866
z	0.37745	0.67562	1.05306
μ [Debye]			5.87043

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26552987	Eh
Final Single Point Energy	-2074.28922053
CPCM Dielectric	-0.03890779	Eh
Nuclear Repulsion	3236.2987704	Eh
Dispersion correction	-0.023690664	Eh

Report data

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