lactofen_CONF46_gas

Title:	lactofen_CONF46_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363366
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_CONF46_gas
Cl	-0.292397	2.338371	2.308030
F	-5.627588	0.876932	-0.579733
F	-5.197835	0.730022	1.527496
F	-5.769956	2.616734	0.672441
O	1.885417	-1.864229	0.682864
O	0.261859	3.067872	-0.521739
O	0.332666	-4.760746	-0.615458
O	2.547887	-1.939663	-1.458285
O	-0.357316	-2.625525	-0.627258
O	4.812621	-1.096544	0.252390
O	5.950604	0.646118	-0.251206
N	4.911138	0.062229	-0.074635
C	2.464113	0.149039	-0.328763
C	1.589737	-3.250991	0.649244
C	1.352271	2.270701	-0.421007
C	3.678857	0.812965	-0.242758
C	1.291500	0.883860	-0.417088
C	2.575301	2.929261	-0.354885
C	2.344413	-1.339273	-0.445416
C	-0.989745	2.592654	-0.284581
C	3.738889	2.198507	-0.267175
C	-3.618388	1.833260	0.180922
C	1.255255	-3.674711	2.067989
C	-1.402015	2.251743	1.000282
C	-1.893784	2.535101	-1.332284
C	0.409583	-3.480760	-0.285159
C	-2.713125	1.872506	1.231098
C	-3.206848	2.164759	-1.102702
C	-5.058002	1.506427	0.450742
C	-0.695979	-5.161752	-1.528893
C	-0.312760	-4.874690	-2.964380
H	2.452943	-3.813668	0.282997
H	0.345119	0.361380	-0.492145
H	2.602659	4.010105	-0.360185
H	4.691965	2.702194	-0.200784
H	0.389526	-3.133936	2.449049
H	2.100966	-3.479612	2.725740
H	1.040536	-4.741266	2.101134
H	-1.562495	2.801300	-2.327022
H	-3.012131	1.617886	2.238145
H	-3.898583	2.133652	-1.932841
H	-1.639359	-4.678814	-1.269390
H	-0.806228	-6.232781	-1.364254
H	-1.082519	-5.266289	-3.630057
H	0.630331	-5.353682	-3.225393
H	-0.220950	-3.806369	-3.151167

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	1.717254
F2	C29	1.335130
F3	C29	1.334825
F4	C29	1.337464
O5	C14	1.418332
O5	C19	1.326375
O6	C20	1.359628
O6	C15	1.354484
O7	C30	1.432927
O7	C26	1.324152
O8	C19	1.194895
O9	C26	1.198579
O10	N12	1.208059
O11	N12	1.205236
N12	C16	1.452717
C13	C17	1.386645
C13	C16	1.387010
C13	C19	1.497668
C14	C23	1.517977
C14	C26	1.522717
C14	H32	1.093557
C15	C17	1.388177
C15	C18	1.390639
C16	C21	1.387057
C17	H33	1.083631
C18	C21	1.376819
C18	H34	1.081203
C20	C24	1.391783
C20	C25	1.385020
C21	H35	1.080029
C22	C27	1.387051
C22	C28	1.388145
C22	C29	1.500704
C23	H37	1.089003
C23	H36	1.089555
C23	H38	1.088459
C24	C27	1.384235
C25	H39	1.081720
C25	C28	1.383473
C27	H40	1.080916
C28	H41	1.081016
C30	H42	1.091117
C30	C31	1.513236
C30	H43	1.089203
C31	H46	1.088406
C31	H44	1.090415
C31	H45	1.089487

Total SCF energy

	Value	Units
Total Energy	-2074.24334319	Eh
Nuclear Repulsion	3348.12200713	Eh
Electronic Energy	-5422.36535031	Eh
One Electron Energy	-9509.59188830	Eh
Two Electron Energy	4087.22653798	Eh
Potential Energy	-4141.85736181	Eh
Kinetic Energy	2067.61401862	Eh
Virial Ratio	2.00320627
Dispersion correction	-0.023931388	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.89007	-19.05343	-1.16335
y	-32.97192	33.01258	0.04066
z	-12.50541	12.48337	-0.02204
μ [Debye]			2.95935

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.24334319	Eh
Final Single Point Energy	-2074.26727457
Nuclear Repulsion	3348.12200713	Eh
Dispersion correction	-0.023931388	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License