lactofen_CONF284_gas

Title:	lactofen_CONF284_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363395
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_CONF284_gas
Cl	-0.466893	3.080650	-1.964822
F	-6.026818	2.433846	-0.006598
F	-5.409752	1.485771	-1.837406
F	-5.595020	0.329134	-0.030570
O	2.729219	-2.257626	0.394547
O	0.075227	2.812120	0.930760
O	0.674017	-3.510218	1.381008
O	1.155678	-1.867762	-1.152390
O	1.029489	-5.368111	0.174815
O	4.547249	-0.947554	-1.161591
O	5.643868	0.149164	0.318775
N	4.630691	-0.142452	-0.266470
C	2.170004	-0.038888	-0.026207
C	2.682581	-3.654651	0.131877
C	1.142599	2.031013	0.631871
C	3.414515	0.563165	0.109751
C	1.029855	0.708031	0.225999
C	2.392540	2.616176	0.789919
C	1.965688	-1.481620	-0.360374
C	-1.176421	2.437317	0.550745
C	3.528376	1.878734	0.528348
C	-3.779210	1.807044	-0.167308
C	3.830489	-4.295003	0.892275
C	-1.579896	2.541782	-0.775455
C	-2.075942	2.004601	1.512139
C	1.356611	-4.275494	0.542999
C	-2.881566	2.229593	-1.134147
C	-3.375384	1.694323	1.157875
C	-5.207435	1.510795	-0.519629
C	-0.603884	-3.981612	1.822059
C	-1.685185	-3.739944	0.790408
H	2.802732	-3.837421	-0.939574
H	0.061924	0.236017	0.117988
H	2.467171	3.648591	1.102417
H	4.503480	2.333202	0.628208
H	3.850543	-5.364375	0.692250
H	3.733195	-4.144740	1.967081
H	4.778159	-3.868648	0.566364
H	-1.750211	1.929369	2.541028
H	-3.175160	2.324505	-2.169782
H	-4.067507	1.365192	1.921008
H	-0.803293	-3.416420	2.731925
H	-0.544145	-5.038960	2.085940
H	-2.652816	-4.018927	1.208595
H	-1.525351	-4.334162	-0.107107
H	-1.732664	-2.689395	0.504347

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	1.715735
F2	C29	1.336642
F3	C29	1.333452
F4	C29	1.336310
O5	C19	1.324791
O5	C14	1.422269
O6	C20	1.360703
O6	C15	1.356004
O7	C26	1.324327
O7	C30	1.431702
O8	C19	1.196876
O9	C26	1.198491
O10	N12	1.206811
O11	N12	1.205852
N12	C16	1.455514
C13	C16	1.389158
C13	C17	1.386159
C13	C19	1.494954
C14	H32	1.093549
C14	C23	1.518535
C14	C26	1.520744
C15	C18	1.389153
C15	C17	1.388425
C16	C21	1.385247
C17	H33	1.082291
C18	C21	1.379262
C18	H34	1.081252
C20	C25	1.385879
C20	C24	1.390148
C21	H35	1.080436
C22	C29	1.500573
C22	C27	1.385312
C22	C28	1.389925
C23	H38	1.089071
C23	H36	1.088103
C23	H37	1.089611
C24	C27	1.385809
C25	H39	1.081838
C25	C28	1.382145
C27	H40	1.080623
C28	H41	1.081542
C30	C31	1.513909
C30	H42	1.089524
C30	H43	1.091415
C31	H44	1.090423
C31	H46	1.089834
C31	H45	1.088198

Total SCF energy

	Value	Units
Total Energy	-2074.24156258	Eh
Nuclear Repulsion	3350.96643468	Eh
Electronic Energy	-5425.20799725	Eh
One Electron Energy	-9514.50205926	Eh
Two Electron Energy	4089.29406201	Eh
Potential Energy	-4141.85648531	Eh
Kinetic Energy	2067.61492274	Eh
Virial Ratio	2.00320497
Dispersion correction	-0.024733679	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.28488	-22.96677	-0.68188
y	-31.43595	32.62255	1.18660
z	16.47165	-14.88937	1.58228
μ [Debye]			5.31752

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.24156258	Eh
Final Single Point Energy	-2074.26629626
Nuclear Repulsion	3350.96643468	Eh
Dispersion correction	-0.024733679	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License