lactofen_CONF4_gas

Title:	lactofen_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363372
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_CONF4_gas
Cl	-0.382484	2.511752	2.440982
F	-5.577419	2.135578	0.953944
F	-5.502042	1.285908	-1.022864
F	-4.903784	0.114542	0.683252
O	1.978009	-1.800160	0.551925
O	0.406821	3.261608	-0.295696
O	-0.241921	-4.354088	-0.494376
O	2.324319	-1.720803	-1.665550
O	-0.502059	-2.128945	-0.403656
O	4.826415	-1.118222	-0.118689
O	6.018108	0.645173	-0.347054
N	4.960286	0.074755	-0.254536
C	2.510228	0.265636	-0.379483
C	1.516081	-3.135763	0.453136
C	1.473373	2.426532	-0.287690
C	3.750947	0.878637	-0.296279
C	1.363407	1.045614	-0.369351
C	2.722105	3.036220	-0.216258
C	2.304667	-1.203762	-0.589089
C	-0.852637	2.754476	-0.197572
C	3.859421	2.260486	-0.220212
C	-3.456536	1.829679	0.001788
C	1.449926	-3.701049	1.861524
C	-1.367342	2.381551	1.041863
C	-1.640764	2.655982	-1.328753
C	0.141834	-3.120386	-0.204693
C	-2.666582	1.920938	1.141224
C	-2.944952	2.198063	-1.232189
C	-4.866486	1.339173	0.148365
C	-1.525345	-4.537042	-1.105529
C	-2.653500	-4.494519	-0.098363
H	2.197754	-3.735636	-0.156781
H	0.398316	0.558427	-0.436267
H	2.790099	4.113294	-0.150964
H	4.831912	2.725539	-0.155676
H	2.436144	-3.667388	2.321845
H	1.124500	-4.738967	1.835954
H	0.759167	-3.135584	2.486526
H	-1.230096	2.947883	-2.285907
H	-3.050825	1.637682	2.112107
H	-3.546443	2.130134	-2.126731
H	-1.464308	-5.517433	-1.575816
H	-1.672151	-3.793302	-1.890234
H	-2.501123	-5.221247	0.699496
H	-3.591202	-4.741875	-0.596911
H	-2.764895	-3.505855	0.343029

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	1.715935
F2	C29	1.337402
F3	C29	1.333621
F4	C29	1.336868
O5	C14	1.416676
O5	C19	1.328273
O6	C15	1.354603
O6	C20	1.361266
O7	C26	1.324086
O7	C30	1.433233
O8	C19	1.194356
O9	C26	1.198808
O10	N12	1.208127
O11	N12	1.205373
N12	C16	1.452746
C13	C17	1.386963
C13	C16	1.386390
C13	C19	1.498439
C14	C26	1.523657
C14	C23	1.519040
C14	H32	1.093858
C15	C18	1.391457
C15	C17	1.387694
C16	C21	1.388186
C17	H33	1.083157
C18	C21	1.376687
C18	H34	1.081191
C20	C25	1.382178
C20	C24	1.392908
C21	H35	1.079897
C22	C29	1.500013
C22	C27	1.389485
C22	C28	1.385685
C23	H36	1.088878
C23	H38	1.089737
C23	H37	1.088039
C24	C27	1.382050
C25	H39	1.081665
C25	C28	1.385612
C27	H40	1.081892
C28	H41	1.080098
C30	H43	1.091083
C30	H42	1.089065
C30	C31	1.512919
C31	H44	1.089923
C31	H46	1.088436
C31	H45	1.090422

Total SCF energy

	Value	Units
Total Energy	-2074.24392139	Eh
Nuclear Repulsion	3378.73806753	Eh
Electronic Energy	-5452.98198892	Eh
One Electron Energy	-9570.84909794	Eh
Two Electron Energy	4117.86710902	Eh
Potential Energy	-4141.85608772	Eh
Kinetic Energy	2067.61216633	Eh
Virial Ratio	2.00320745
Dispersion correction	-0.024270765	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.19412	-12.57134	-1.37722
y	-30.85950	30.89048	0.03099
z	-4.10380	4.34255	0.23875
μ [Debye]			3.55369

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.24392139	Eh
Final Single Point Energy	-2074.26819216
Nuclear Repulsion	3378.73806753	Eh
Dispersion correction	-0.024270765	Eh

Report data

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