lactofen_CONF136_water

Title:	lactofen_CONF136_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363134
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_CONF136_water
Cl	-0.546067	1.887115	2.327218
F	-5.507884	0.816418	1.191759
F	-5.919210	1.992339	-0.560002
F	-5.294873	-0.051054	-0.765652
O	2.321038	-2.006268	0.464598
O	0.189045	2.964011	-0.324656
O	-0.052514	-2.811974	-0.187526
O	2.340985	-1.842616	-1.771010
O	0.584991	-4.915618	-0.605494
O	4.908910	-1.091772	-0.396584
O	5.955626	0.737305	-0.063697
N	4.938209	0.110443	-0.237309
C	2.494841	0.128818	-0.448522
C	2.158139	-3.424202	0.391626
C	1.306811	2.203056	-0.303238
C	3.684398	0.822782	-0.259217
C	1.297537	0.823415	-0.471555
C	2.500705	2.893809	-0.122067
C	2.414143	-1.348332	-0.677580
C	-1.057302	2.403563	-0.266262
C	3.689748	2.202724	-0.100740
C	-3.669061	1.513442	-0.110592
C	2.277180	-3.965674	1.803234
C	-1.554991	1.910289	0.933268
C	-1.856501	2.418597	-1.396470
C	0.813835	-3.799012	-0.208139
C	-2.863750	1.465354	1.016807
C	-3.164457	1.977810	-1.319696
C	-5.096414	1.065992	-0.052579
C	-1.367037	-3.037016	-0.736767
C	-2.118502	-1.732732	-0.672612
H	2.939083	-3.858215	-0.237573
H	0.369892	0.284601	-0.625505
H	2.491571	3.967913	0.003114
H	4.613928	2.742792	0.043623
H	1.501887	-3.564693	2.455500
H	3.252474	-3.716797	2.218882
H	2.189147	-5.050232	1.787874
H	-1.457531	2.798805	-2.327218
H	-3.235570	1.098101	1.963187
H	-3.780270	2.008287	-2.208720
H	-1.870259	-3.811527	-0.155954
H	-1.271885	-3.386213	-1.766055
H	-2.222465	-1.378064	0.352571
H	-3.118793	-1.884099	-1.076429
H	-1.633521	-0.957201	-1.266897

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	1.720919
F2	C29	1.334156
F3	C29	1.338876
F4	C29	1.340019
O5	C14	1.429125
O5	C19	1.321408
O6	C20	1.367806
O6	C15	1.352373
O7	C30	1.442318
O7	C26	1.313480
O8	C19	1.202189
O9	C26	1.207091
O10	N12	1.213074
O11	N12	1.207574
N12	C16	1.442203
C13	C16	1.390132
C13	C17	1.384389
C13	C19	1.496981
C14	C23	1.516575
C14	C26	1.518998
C14	H32	1.092764
C15	C18	1.391167
C15	C17	1.389901
C16	C21	1.389022
C17	H33	1.083765
C18	H34	1.081413
C18	C21	1.375455
C20	C24	1.389203
C20	C25	1.384310
C21	H35	1.080103
C22	C27	1.386314
C22	C28	1.390034
C22	C29	1.496968
C23	H37	1.088991
C23	H36	1.089640
C23	H38	1.088233
C24	C27	1.384845
C25	C28	1.382366
C25	H39	1.081678
C27	H40	1.081092
C28	H41	1.081905
C30	C31	1.506643
C30	H43	1.091067
C30	H42	1.091074
C31	H44	1.089770
C31	H46	1.090793
C31	H45	1.089294

Solvation input


CPCM Dielectric	-0.04647969Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2074.25668591	Eh
Nuclear Repulsion	3433.03934689	Eh
Electronic Energy	-5507.29603280	Eh
One Electron Energy	-9677.95626163	Eh
Two Electron Energy	4170.66022883	Eh
Potential Energy	-4141.79850437	Eh
Kinetic Energy	2067.54181846	Eh
Virial Ratio	2.00324775
Dispersion correction	-0.027715323	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.56635	-17.67358	-2.10723
y	-19.38502	21.81686	2.43184
z	-3.69178	4.35844	0.66666
μ [Debye]			8.35270

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.25668591	Eh
Final Single Point Energy	-2074.28440124
CPCM Dielectric	-0.04647969	Eh
Nuclear Repulsion	3433.03934689	Eh
Dispersion correction	-0.027715323	Eh

Report data

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