lactofen_CONF356_gas

Title:	lactofen_CONF356_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363383
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_CONF356_gas
Cl	-1.312075	1.799962	2.861915
F	-5.318802	0.076374	-0.235868
F	-5.862511	2.155826	-0.186484
F	-5.238695	1.253434	-2.037202
O	2.862828	-2.305760	-0.032636
O	0.268819	2.744486	0.595500
O	0.722523	-3.462090	0.908153
O	1.324056	-1.904146	-1.612171
O	1.031764	-5.336007	-0.287100
O	4.620184	-1.026624	-1.714289
O	5.834735	0.206022	-0.449881
N	4.773332	-0.155739	-0.891924
C	2.338122	-0.082874	-0.475523
C	2.768469	-3.706911	-0.261677
C	1.327895	1.974221	0.249356
C	3.580389	0.536343	-0.427228
C	1.207621	0.647155	-0.144136
C	2.578777	2.575420	0.324490
C	2.126222	-1.525661	-0.808763
C	-0.988641	2.354230	0.250522
C	3.704049	1.853536	-0.014964
C	-3.586053	1.645785	-0.406759
C	3.844979	-4.372429	0.576116
C	-1.860117	1.910429	1.239516
C	-1.417889	2.432955	-1.062753
C	1.397330	-4.260521	0.094916
C	-3.159276	1.564225	0.912552
C	-2.714908	2.080444	-1.394168
C	-5.006943	1.280721	-0.724558
C	-0.602521	-3.854699	1.280641
C	-1.613566	-3.516011	0.206607
H	2.935611	-3.923873	-1.320221
H	0.241955	0.160595	-0.183385
H	2.661109	3.607472	0.636149
H	4.676919	2.321957	0.018223
H	3.699103	-4.182702	1.639030
H	4.827429	-4.000716	0.288644
H	3.825668	-5.447706	0.409994
H	-0.733546	2.777705	-1.826585
H	-3.824489	1.225003	1.695333
H	-3.032385	2.149488	-2.424310
H	-0.806456	-3.297264	2.194083
H	-0.627093	-4.919048	1.519595
H	-1.444031	-4.090331	-0.702062
H	-1.585720	-2.456283	-0.045662
H	-2.615990	-3.748534	0.567123

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	1.716022
F2	C29	1.336610
F3	C29	1.336910
F4	C29	1.333225
O5	C19	1.324204
O5	C14	1.422880
O6	C20	1.361071
O6	C15	1.354535
O7	C26	1.324466
O7	C30	1.431304
O8	C19	1.196740
O9	C26	1.198434
O10	N12	1.207551
O11	N12	1.205342
N12	C16	1.455346
C13	C16	1.388881
C13	C17	1.385926
C13	C19	1.495856
C14	H32	1.093400
C14	C26	1.521074
C14	C23	1.517790
C15	C18	1.389889
C15	C17	1.389390
C16	C21	1.385731
C17	H33	1.082031
C18	C21	1.379341
C18	H34	1.081222
C20	C24	1.390877
C20	C25	1.383887
C21	H35	1.080276
C22	C29	1.501065
C22	C28	1.386650
C22	C27	1.389018
C23	H38	1.088205
C23	H37	1.089045
C23	H36	1.089524
C24	C27	1.383682
C25	C28	1.384326
C25	H39	1.081951
C27	H40	1.081816
C28	H41	1.080163
C30	C31	1.513430
C30	H42	1.089357
C30	H43	1.091119
C31	H46	1.090364
C31	H45	1.089697
C31	H44	1.088239

Total SCF energy

	Value	Units
Total Energy	-2074.24148116	Eh
Nuclear Repulsion	3359.18343633	Eh
Electronic Energy	-5433.42491750	Eh
One Electron Energy	-9530.80353617	Eh
Two Electron Energy	4097.37861867	Eh
Potential Energy	-4141.85591705	Eh
Kinetic Energy	2067.61443589	Eh
Virial Ratio	2.00320516
Dispersion correction	-0.024838987	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.27624	-24.77624	-0.50000
y	-26.43914	27.82471	1.38557
z	0.79023	0.08879	0.87902
μ [Debye]			4.36011

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.24148116	Eh
Final Single Point Energy	-2074.26632015
Nuclear Repulsion	3359.18343633	Eh
Dispersion correction	-0.024838987	Eh

Report data

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