lactofen_CONF209_gas

Title:	lactofen_CONF209_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363429
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_CONF209_gas
Cl	-1.936351	1.078920	2.287451
F	-5.371779	4.895908	1.359242
F	-3.981116	5.996794	0.144681
F	-5.665751	5.026836	-0.772240
O	2.663151	-2.701668	0.542648
O	-1.476352	0.363908	-0.538192
O	2.890891	-5.946743	-0.854328
O	3.174026	-2.277845	-1.601167
O	1.165373	-4.512337	-0.792740
O	4.625383	-0.421244	0.244433
O	4.566857	1.710324	0.059329
N	4.045280	0.623297	0.068136
C	1.976725	-0.659561	-0.341231
C	3.185920	-4.014550	0.425148
C	-0.133825	0.486067	-0.389626
C	2.606951	0.561438	-0.127379
C	0.599947	-0.692524	-0.465619
C	0.503768	1.704862	-0.192967
C	2.708467	-1.950853	-0.550886
C	-2.265383	1.457641	-0.356944
C	1.877244	1.735239	-0.059088
C	-3.911122	3.662493	-0.008273
C	3.220516	-4.613344	1.820863
C	-2.577052	1.901453	0.924309
C	-2.786938	2.115250	-1.458154
C	2.280322	-4.828455	-0.489327
C	-3.397056	3.002891	1.098654
C	-3.610554	3.214353	-1.287468
C	-4.741905	4.897586	0.182413
C	2.177139	-6.868832	-1.686160
C	1.274077	-7.777536	-0.880843
H	4.194765	-3.986737	0.004057
H	0.092181	-1.634971	-0.629782
H	-0.051846	2.630632	-0.138560
H	2.379382	2.676952	0.105693
H	3.636302	-5.618628	1.788414
H	2.222393	-4.664504	2.255160
H	3.849212	-4.008446	2.472506
H	-2.545404	1.756013	-2.449556
H	-3.626038	3.331080	2.102796
H	-4.009477	3.715115	-2.158540
H	2.954545	-7.443111	-2.188350
H	1.611793	-6.326675	-2.445451
H	0.462435	-7.225138	-0.410123
H	1.830936	-8.309704	-0.109629
H	0.828615	-8.522342	-1.541170

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	1.716163
F2	C29	1.334792
F3	C29	1.337341
F4	C29	1.334751
O5	C19	1.327250
O5	C14	1.418010
O6	C15	1.356235
O6	C20	1.360762
O7	C26	1.325363
O7	C30	1.432353
O8	C19	1.194470
O9	C26	1.197957
O10	N12	1.207752
O11	N12	1.205715
N12	C16	1.452874
C13	C16	1.390596
C13	C19	1.498945
C13	C17	1.382779
C14	H32	1.093554
C14	C23	1.519135
C14	C26	1.522765
C15	C17	1.390422
C15	C18	1.389482
C16	C21	1.383815
C17	H33	1.083043
C18	H34	1.081072
C18	C21	1.380320
C20	C24	1.391300
C20	C25	1.384606
C21	H35	1.079870
C22	C27	1.387309
C22	C29	1.500672
C22	C28	1.388348
C23	H38	1.088944
C23	H36	1.088360
C23	H37	1.089716
C24	C27	1.384185
C25	C28	1.384017
C25	H39	1.081789
C27	H40	1.080945
C28	H41	1.081050
C30	C31	1.513208
C30	H43	1.090905
C30	H42	1.089198
C31	H45	1.089984
C31	H46	1.090506
C31	H44	1.088799

Total SCF energy

	Value	Units
Total Energy	-2074.24311877	Eh
Nuclear Repulsion	3213.29904092	Eh
Electronic Energy	-5287.54215970	Eh
One Electron Energy	-9239.70427758	Eh
Two Electron Energy	3952.16211788	Eh
Potential Energy	-4141.85133847	Eh
Kinetic Energy	2067.60821970	Eh
Virial Ratio	2.00320897
Dispersion correction	-0.023241643	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.07247	-31.20897	-1.13650
y	-57.43655	56.43320	-1.00335
z	-6.91391	6.98569	0.07178
μ [Debye]			3.85775

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.24311877	Eh
Final Single Point Energy	-2074.26636042
Nuclear Repulsion	3213.29904092	Eh
Dispersion correction	-0.023241643	Eh

Report data

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