lactofen_CONF129_gas

Title:	lactofen_CONF129_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363465
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_CONF129_gas
Cl	-0.449751	2.392955	2.556545
F	-5.319119	0.996578	0.853762
F	-5.121912	0.556177	-1.245828
F	-4.289688	-0.779912	0.220534
O	2.037146	-1.882948	0.674942
O	0.512788	3.094262	-0.131889
O	-0.612136	-4.126171	-0.042227
O	2.323014	-1.924284	-1.553160
O	-0.513733	-1.890874	-0.108380
O	6.103331	0.474773	-0.744823
O	4.949176	-1.262745	-0.258919
N	5.065747	-0.082082	-0.486781
C	2.620058	0.111961	-0.360536
C	1.400632	-3.148274	0.656712
C	1.591462	2.276899	-0.221851
C	3.860388	0.725079	-0.426922
C	1.482457	0.894627	-0.250279
C	2.839098	2.888609	-0.295844
C	2.362395	-1.357321	-0.503048
C	-0.720681	2.513121	-0.117969
C	3.971415	2.109241	-0.397907
C	-3.190558	1.262251	-0.102635
C	1.388344	-3.672236	2.082658
C	-1.296130	2.124204	1.087514
C	-1.391868	2.292408	-1.306312
C	-0.012386	-2.957981	0.113910
C	-2.531499	1.502753	1.095677
C	-2.627094	1.667022	-1.302654
C	-4.488011	0.510937	-0.072953
C	-1.953670	-4.132034	-0.552637
C	-1.980810	-4.030562	-2.061706
H	1.938505	-3.845904	0.007973
H	0.520624	0.402271	-0.199623
H	2.913972	3.966913	-0.268442
H	4.944621	2.574800	-0.449132
H	0.927807	-4.657047	2.120231
H	0.839268	-3.005817	2.747498
H	2.408354	-3.761654	2.453271
H	-0.933895	2.600254	-2.236807
H	-2.959767	1.197980	2.040933
H	-3.131138	1.489944	-2.241377
H	-2.533603	-3.328985	-0.095407
H	-2.367553	-5.083099	-0.220629
H	-1.597448	-3.072570	-2.408297
H	-3.009713	-4.124590	-2.410116
H	-1.398024	-4.826699	-2.523569

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	1.716577
F2	C29	1.336184
F3	C29	1.333984
F4	C29	1.338566
O5	C14	1.416521
O5	C19	1.330312
O6	C15	1.356360
O6	C20	1.363585
O7	C26	1.322402
O7	C30	1.435363
O8	C19	1.194041
O9	C26	1.199783
O10	N12	1.205510
O11	N12	1.208087
N12	C16	1.451889
C13	C16	1.385186
C13	C17	1.385229
C13	C19	1.498496
C14	C26	1.525603
C14	C23	1.519213
C14	H32	1.094010
C15	C17	1.386855
C15	C18	1.391495
C16	C21	1.388911
C17	H33	1.081713
C18	H34	1.081248
C18	C21	1.378395
C20	C25	1.382521
C20	C24	1.391254
C21	H35	1.080046
C22	C27	1.388579
C22	C28	1.386137
C22	C29	1.499579
C23	H38	1.088931
C23	H37	1.089776
C23	H36	1.087823
C24	C27	1.382897
C25	H39	1.081818
C25	C28	1.384523
C27	H40	1.081577
C28	H41	1.080101
C30	H43	1.089061
C30	C31	1.512720
C30	H42	1.090995
C31	H45	1.090354
C31	H44	1.088504
C31	H46	1.089399

Total SCF energy

	Value	Units
Total Energy	-2074.24308459	Eh
Nuclear Repulsion	3442.35209805	Eh
Electronic Energy	-5516.59518264	Eh
One Electron Energy	-9698.09736097	Eh
Two Electron Energy	4181.50217833	Eh
Potential Energy	-4141.85789388	Eh
Kinetic Energy	2067.61480929	Eh
Virial Ratio	2.00320576
Dispersion correction	-0.025538141	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.74266	-12.24761	-1.50495
y	-25.48330	25.59682	0.11351
z	-6.91422	7.20580	0.29158
μ [Debye]			3.90708

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.24308459	Eh
Final Single Point Energy	-2074.26862273
Nuclear Repulsion	3442.35209805	Eh
Dispersion correction	-0.025538141	Eh

Report data

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