lactofen_CONF138_gas

Title:	lactofen_CONF138_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363461
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_CONF138_gas
Cl	-0.534897	1.873038	2.439622
F	-5.286481	-0.034815	-0.646977
F	-5.496160	0.828078	1.314766
F	-5.912859	2.008380	-0.437064
O	2.315351	-2.027526	0.375847
O	0.190138	2.983548	-0.206884
O	-0.073708	-2.795104	-0.331375
O	2.315190	-1.749717	-1.850695
O	0.566340	-4.887604	-0.808364
O	5.960946	0.768846	-0.100228
O	4.918347	-1.072470	-0.415314
N	4.954724	0.124475	-0.256438
C	2.497593	0.147749	-0.437783
C	2.147983	-3.431106	0.221082
C	1.308081	2.219993	-0.212988
C	3.687064	0.835895	-0.248531
C	1.300419	0.848109	-0.416568
C	2.505399	2.904392	-0.032724
C	2.406832	-1.318806	-0.739860
C	-1.048586	2.427049	-0.144251
C	3.693324	2.210345	-0.049853
C	-3.666543	1.529515	0.009048
C	2.292721	-4.058067	1.596099
C	-1.541672	1.913970	1.050325
C	-1.860149	2.459203	-1.267599
C	0.799514	-3.791189	-0.384894
C	-2.851897	1.468592	1.128210
C	-3.167010	2.016550	-1.192675
C	-5.096133	1.080067	0.068383
C	-1.364771	-3.028322	-0.903998
C	-2.153539	-1.745466	-0.803735
H	2.914937	-3.829242	-0.448958
H	0.371708	0.311169	-0.563615
H	2.493234	3.974307	0.122654
H	4.627226	2.733189	0.093354
H	3.276650	-3.837568	2.007157
H	2.189756	-5.138534	1.519836
H	1.537538	-3.685470	2.287788
H	-1.464943	2.859534	-2.191526
H	-3.220925	1.093392	2.072219
H	-3.793215	2.064749	-2.073270
H	-1.863189	-3.838702	-0.367565
H	-1.253730	-3.342946	-1.943556
H	-1.687754	-0.940861	-1.374099
H	-2.259722	-1.418788	0.230536
H	-3.153462	-1.897267	-1.207769

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	1.716222
F2	C29	1.338258
F3	C29	1.333038
F4	C29	1.335771
O5	C14	1.421971
O5	C19	1.324936
O6	C20	1.359430
O6	C15	1.353828
O7	C30	1.431479
O7	C26	1.325732
O8	C19	1.195005
O9	C26	1.198258
O10	N12	1.205030
O11	N12	1.207991
N12	C16	1.453665
C13	C16	1.387156
C13	C17	1.387148
C13	C19	1.500091
C14	C23	1.518124
C14	C26	1.521590
C14	H32	1.093474
C15	C17	1.386928
C15	C18	1.390851
C16	C21	1.388749
C17	H33	1.082789
C18	C21	1.375922
C18	H34	1.081207
C20	C24	1.390466
C20	C25	1.386210
C21	H35	1.079837
C22	C27	1.385599
C22	C28	1.389559
C22	C29	1.499751
C23	H36	1.088901
C23	H38	1.089754
C23	H37	1.088038
C24	C27	1.386044
C25	C28	1.381825
C25	H39	1.081709
C27	H40	1.080791
C28	H41	1.081621
C30	H43	1.091787
C30	C31	1.509280
C30	H42	1.092198
C31	H44	1.090715
C31	H46	1.089097
C31	H45	1.089821

Total SCF energy

	Value	Units
Total Energy	-2074.24154642	Eh
Nuclear Repulsion	3427.71690748	Eh
Electronic Energy	-5501.95845389	Eh
One Electron Energy	-9667.60087792	Eh
Two Electron Energy	4165.64242402	Eh
Potential Energy	-4141.85825328	Eh
Kinetic Energy	2067.61670687	Eh
Virial Ratio	2.00320409
Dispersion correction	-0.027456734	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.47191	-16.86360	-1.39169
y	-19.69499	21.24523	1.55025
z	-5.23754	5.78654	0.54900
μ [Debye]			5.47607

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.24154642	Eh
Final Single Point Energy	-2074.26900315
Nuclear Repulsion	3427.71690748	Eh
Dispersion correction	-0.027456734	Eh

Report data

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