lactofen_CONF93_octanol

Title:	lactofen_CONF93_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363149
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_CONF93_octanol
Cl	-0.464292	2.478408	2.406000
F	-5.406871	1.341760	1.235155
F	-5.767196	2.529328	-0.520972
F	-5.224473	0.462189	-0.719801
O	1.969462	-1.819717	0.567651
O	0.371290	3.263299	-0.301634
O	-0.033204	-4.571756	-0.403539
O	2.169134	-1.749204	-1.664529
O	-0.525235	-2.393746	-0.248899
O	4.722352	-1.181564	-0.226768
O	5.946345	0.565744	-0.260603
N	4.869563	0.020819	-0.257826
C	2.431372	0.244884	-0.397239
C	1.609753	-3.198352	0.528364
C	1.424359	2.417214	-0.298747
C	3.681428	0.840918	-0.287821
C	1.296061	1.037379	-0.401109
C	2.679825	3.010168	-0.200167
C	2.213879	-1.224783	-0.586269
C	-0.904759	2.782190	-0.231343
C	3.807322	2.221260	-0.194472
C	-3.541106	1.967838	-0.067008
C	1.604168	-3.702502	1.959126
C	-1.443852	2.408676	0.992649
C	-1.679850	2.729187	-1.377120
C	0.229344	-3.319604	-0.097618
C	-2.764823	2.001131	1.080735
C	-2.999736	2.326760	-1.296254
C	-4.984343	1.570994	-0.009607
C	-1.329113	-4.882606	-0.953279
C	-1.382071	-6.369531	-1.188125
H	2.335128	-3.763322	-0.062924
H	0.323901	0.568612	-0.493028
H	2.765460	4.085750	-0.121990
H	4.779317	2.684987	-0.108241
H	1.369317	-4.764999	1.980389
H	0.870759	-3.174501	2.568333
H	2.589529	-3.571823	2.405018
H	-1.249789	3.018769	-2.326698
H	-3.167587	1.722213	2.044346
H	-3.596546	2.299125	-2.198426
H	-1.465738	-4.332345	-1.885902
H	-2.105349	-4.567149	-0.253685
H	-0.610518	-6.696372	-1.885718
H	-2.349752	-6.625922	-1.619540
H	-1.273108	-6.929672	-0.259017

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	1.721035
F2	C29	1.334358
F3	C29	1.338939
F4	C29	1.338464
O5	C14	1.425331
O5	C19	1.321067
O6	C15	1.350860
O6	C20	1.365543
O7	C26	1.315448
O7	C30	1.441604
O8	C19	1.199860
O9	C26	1.203947
O10	N12	1.211759
O11	N12	1.206818
N12	C16	1.443997
C13	C17	1.384556
C13	C16	1.389197
C13	C19	1.497650
C14	C26	1.520554
C14	C23	1.516996
C14	H32	1.093152
C15	C17	1.389562
C15	C18	1.391944
C16	C21	1.389211
C17	H33	1.083184
C18	C21	1.376102
C18	H34	1.081814
C20	C24	1.388629
C20	C25	1.384334
C21	H35	1.080395
C22	C29	1.497903
C22	C27	1.386015
C22	C28	1.390307
C23	H38	1.089419
C23	H37	1.089866
C23	H36	1.088351
C24	C27	1.385214
C25	C28	1.382239
C25	H39	1.081900
C27	H40	1.081000
C28	H41	1.082063
C30	C31	1.506288
C30	H42	1.091439
C30	H43	1.091553
C31	H44	1.090300
C31	H45	1.090074
C31	H46	1.090354

Solvation input


CPCM Dielectric	-0.03633170Eh
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	-2074.26734000	Eh
Nuclear Repulsion	3336.39672491	Eh
Electronic Energy	-5410.66406491	Eh
One Electron Energy	-9486.70819736	Eh
Two Electron Energy	4076.04413245	Eh
Potential Energy	-4141.82607551	Eh
Kinetic Energy	2067.55873551	Eh
Virial Ratio	2.00324470
Dispersion correction	-0.023497978	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.91835	-17.38571	-1.46736
y	-36.70097	36.84628	0.14530
z	-5.39539	5.72319	0.32780
μ [Debye]			3.83948

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26734	Eh
Final Single Point Energy	-2074.29083797
CPCM Dielectric	-0.0363317	Eh
Nuclear Repulsion	3336.39672491	Eh
Dispersion correction	-0.023497978	Eh

Report data

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