lactofen_CONF70_gas

Title:	lactofen_CONF70_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363352
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_CONF70_gas
Cl	-0.716747	1.422516	2.475821
F	-5.414729	1.009006	-1.699650
F	-4.869571	-0.539104	-0.306978
F	-5.747470	1.285031	0.410554
O	2.411821	-1.999537	0.046257
O	0.227602	3.029280	0.179720
O	-0.128848	-2.285388	-0.109226
O	2.044472	-1.469737	-2.106181
O	-0.064956	-4.501829	-0.437906
O	5.946963	0.651249	0.122432
O	4.910332	-0.954007	-0.842332
N	4.949699	0.128223	-0.307645
C	2.500382	0.244989	-0.524071
C	2.001126	-3.342032	-0.165888
C	1.344478	2.271912	0.044818
C	3.697111	0.854716	-0.181503
C	1.321345	0.966156	-0.419349
C	2.549058	2.879325	0.384454
C	2.338770	-1.171224	-0.988075
C	-0.996376	2.460774	0.004434
C	3.723385	2.169173	0.266250
C	-3.529235	1.384730	-0.342759
C	2.523566	-4.168471	0.995289
C	-1.576788	1.698503	1.016986
C	-1.686807	2.676641	-1.173986
C	0.483620	-3.450885	-0.262207
C	-2.841444	1.167132	0.845022
C	-2.953907	2.143079	-1.350315
C	-4.897901	0.787466	-0.492021
C	-1.560701	-2.260560	-0.147626
C	-2.148636	-2.495596	1.225876
H	2.411418	-3.726537	-1.104314
H	0.391282	0.487450	-0.694021
H	2.556686	3.901270	0.737347
H	4.663611	2.634477	0.522811
H	2.131512	-3.813932	1.948228
H	3.610707	-4.117096	1.029380
H	2.233425	-5.208915	0.867945
H	-1.227205	3.269837	-1.953108
H	-3.277116	0.581813	1.643988
H	-3.475578	2.322643	-2.279028
H	-1.933872	-2.988731	-0.868205
H	-1.813979	-1.264893	-0.511254
H	-3.231304	-2.377315	1.183157
H	-1.757239	-1.779802	1.949694
H	-1.939086	-3.502616	1.584041

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	1.715820
F2	C29	1.332126
F3	C29	1.339713
F4	C29	1.335657
O5	C14	1.419848
O5	C19	1.327133
O6	C15	1.356177
O6	C20	1.360899
O7	C30	1.432583
O7	C26	1.325482
O8	C19	1.194103
O9	C26	1.198453
O10	N12	1.205429
O11	N12	1.207751
N12	C16	1.453506
C13	C16	1.386103
C13	C17	1.386065
C13	C19	1.499025
C14	C23	1.517985
C14	C26	1.524451
C14	H32	1.093996
C15	C17	1.385996
C15	C18	1.391156
C16	C21	1.388874
C17	H33	1.081490
C18	C21	1.377437
C18	H34	1.081186
C20	C24	1.393986
C20	C25	1.382739
C21	H35	1.079980
C22	C29	1.500750
C22	C27	1.389687
C22	C28	1.386097
C23	H37	1.088888
C23	H36	1.089723
C23	H38	1.087622
C24	C27	1.382491
C25	C28	1.386118
C25	H39	1.081733
C27	H40	1.082014
C28	H41	1.080228
C30	H43	1.089829
C30	H42	1.090286
C30	C31	1.512421
C31	H45	1.090626
C31	H46	1.089166
C31	H44	1.089947

Total SCF energy

	Value	Units
Total Energy	-2074.24048833	Eh
Nuclear Repulsion	3471.59083772	Eh
Electronic Energy	-5545.83132604	Eh
One Electron Energy	-9755.22329072	Eh
Two Electron Energy	4209.39196467	Eh
Potential Energy	-4141.85430979	Eh
Kinetic Energy	2067.61382146	Eh
Virial Ratio	2.00320498
Dispersion correction	-0.028390463	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.72152	-16.87047	-1.14895
y	-18.42253	20.00280	1.58027
z	2.09440	-1.38324	0.71116
μ [Debye]			5.28492

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.24048833	Eh
Final Single Point Energy	-2074.26887879
Nuclear Repulsion	3471.59083772	Eh
Dispersion correction	-0.028390463	Eh

Report data

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