lactofen_CONF99_gas

Title:	lactofen_CONF99_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363337
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_CONF99_gas
Cl	-0.357797	2.935551	-2.017049
F	-5.315256	1.290482	-1.496207
F	-4.579335	-0.614733	-0.820638
F	-5.611780	0.684688	0.547129
O	2.324277	-2.068564	0.667811
O	0.275370	2.861136	0.864392
O	-0.220038	-2.286104	0.356414
O	2.157395	-1.673883	-1.537690
O	-0.186408	-4.500680	0.013058
O	4.927282	-1.069491	-0.420624
O	5.988654	0.789527	-0.377445
N	4.982857	0.130629	-0.295454
C	2.538846	0.131285	-0.039219
C	1.874528	-3.406025	0.503425
C	1.396180	2.158128	0.557167
C	3.737770	0.825157	-0.014539
C	1.365628	0.806802	0.253085
C	2.602325	2.849415	0.582926
C	2.367732	-1.309095	-0.420645
C	-0.936280	2.330774	0.541895
C	3.771712	2.178681	0.295935
C	-3.428963	1.289363	-0.092726
C	2.229692	-4.166151	1.768528
C	-1.368148	2.307386	-0.782296
C	-1.756764	1.835177	1.540512
C	0.372550	-3.467986	0.250616
C	-2.610260	1.786126	-1.098223
C	-3.004256	1.319325	1.228186
C	-4.743608	0.667849	-0.464054
C	-1.636098	-2.214306	0.144242
C	-2.402140	-2.483861	1.419877
H	2.363464	-3.873501	-0.355900
H	0.433023	0.260189	0.244546
H	2.616161	3.903848	0.821466
H	4.714133	2.706084	0.310637
H	3.307219	-4.151925	1.923171
H	1.911139	-5.202062	1.677840
H	1.750221	-3.731922	2.645416
H	-1.413292	1.862074	2.566013
H	-2.925896	1.778252	-2.132485
H	-3.631447	0.939938	2.022504
H	-1.934743	-2.900057	-0.649064
H	-1.812791	-1.197232	-0.204033
H	-3.466179	-2.327948	1.242720
H	-2.091272	-1.808330	2.217195
H	-2.269102	-3.509816	1.759691

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	1.714647
F2	C29	1.334089
F3	C29	1.341326
F4	C29	1.332853
O5	C14	1.420598
O5	C19	1.327937
O6	C15	1.358242
O6	C20	1.361390
O7	C30	1.433666
O7	C26	1.326348
O8	C19	1.193776
O9	C26	1.198050
O10	N12	1.207909
O11	N12	1.205196
N12	C16	1.453108
C13	C16	1.385455
C13	C17	1.384993
C13	C19	1.499820
C14	C23	1.518031
C14	H32	1.093632
C14	C26	1.524365
C15	C18	1.390441
C15	C17	1.385453
C16	C21	1.389091
C17	H33	1.081023
C18	C21	1.378301
C18	H34	1.081167
C20	C25	1.384213
C20	C24	1.393032
C21	H35	1.080059
C22	C28	1.387834
C22	C27	1.388550
C22	C29	1.500818
C23	H36	1.088660
C23	H38	1.089670
C23	H37	1.087572
C24	C27	1.383605
C25	H39	1.081827
C25	C28	1.385600
C27	H40	1.081382
C28	H41	1.080853
C30	C31	1.512192
C30	H42	1.090311
C30	H43	1.089475
C31	H46	1.088924
C31	H44	1.089896
C31	H45	1.090274

Total SCF energy

	Value	Units
Total Energy	-2074.23983697	Eh
Nuclear Repulsion	3467.43949855	Eh
Electronic Energy	-5541.67933552	Eh
One Electron Energy	-9746.91243856	Eh
Two Electron Energy	4205.23310303	Eh
Potential Energy	-4141.85301833	Eh
Kinetic Energy	2067.61318136	Eh
Virial Ratio	2.00320498
Dispersion correction	-0.028354438	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.61209	-13.86295	-1.25086
y	-22.12395	23.47109	1.34715
z	18.16427	-16.53541	1.62886
μ [Debye]			6.24302

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.23983697	Eh
Final Single Point Energy	-2074.26819141
Nuclear Repulsion	3467.43949855	Eh
Dispersion correction	-0.028354438	Eh

Report data

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