lactofen_CONF327_gas

Title:	lactofen_CONF327_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363387
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_CONF327_gas
Cl	-1.149575	1.127281	2.438800
F	-5.955612	2.601565	-0.297562
F	-5.377268	1.635194	-2.129019
F	-5.560342	0.487309	-0.316795
O	2.793017	-2.041150	-0.200323
O	0.142280	2.988519	0.536359
O	0.685166	-3.052228	0.889458
O	1.250589	-1.567876	-1.754759
O	0.811528	-4.982037	-0.250142
O	4.661791	-0.656499	-1.646455
O	5.737059	0.386712	-0.112621
N	4.731396	0.111876	-0.718800
C	2.266974	0.199773	-0.536526
C	2.618721	-3.435106	-0.418906
C	1.215482	2.217006	0.237089
C	3.505722	0.790864	-0.325554
C	1.118020	0.928559	-0.270245
C	2.459990	2.788457	0.474149
C	2.057490	-1.224506	-0.940221
C	-1.112108	2.596580	0.182416
C	3.604394	2.073954	0.187391
C	-3.721528	1.944451	-0.490290
C	3.731088	-4.150331	0.326035
C	-1.856850	1.759843	1.006540
C	-1.672721	3.089554	-0.983741
C	1.258015	-3.915339	0.064453
C	-3.162107	1.438293	0.673718
C	-2.975130	2.769410	-1.320597
C	-5.159209	1.659549	-0.812752
C	-0.607980	-3.374113	1.412108
C	-0.532893	-4.322111	2.589444
H	2.680158	-3.663002	-1.486356
H	0.156998	0.465097	-0.449165
H	2.523698	3.793164	0.868822
H	4.574975	2.521423	0.345359
H	3.649823	-5.223435	0.164966
H	3.685124	-3.955567	1.397215
H	4.700911	-3.821309	-0.044331
H	-1.083528	3.737338	-1.618868
H	-3.726360	0.791893	1.331417
H	-3.397272	3.166894	-2.232751
H	-1.239921	-3.781117	0.621130
H	-1.021762	-2.413234	1.717412
H	-1.529123	-4.451908	3.013299
H	0.112663	-3.928386	3.374277
H	-0.167747	-5.303843	2.294229

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	1.718063
F2	C29	1.336814
F3	C29	1.334429
F4	C29	1.334551
O5	C19	1.324899
O5	C14	1.421714
O6	C20	1.361022
O6	C15	1.355196
O7	C26	1.324292
O7	C30	1.431433
O8	C19	1.196856
O9	C26	1.198401
O10	N12	1.206561
O11	N12	1.205963
N12	C16	1.455316
C13	C16	1.388666
C13	C17	1.386409
C13	C19	1.495133
C14	H32	1.093234
C14	C26	1.521769
C14	C23	1.517842
C15	C18	1.389804
C15	C17	1.388158
C16	C21	1.385341
C17	H33	1.081838
C18	C21	1.379277
C18	H34	1.081324
C20	C24	1.390665
C20	C25	1.384642
C21	H35	1.080375
C22	C27	1.387106
C22	C29	1.500692
C22	C28	1.388192
C23	H37	1.089712
C23	H38	1.089029
C23	H36	1.088163
C24	C27	1.384868
C25	C28	1.382835
C25	H39	1.081739
C27	H40	1.081102
C28	H41	1.080843
C30	H43	1.089823
C30	H42	1.091168
C30	C31	1.513426
C31	H45	1.089828
C31	H46	1.088247
C31	H44	1.090401

Total SCF energy

	Value	Units
Total Energy	-2074.24114463	Eh
Nuclear Repulsion	3362.45201257	Eh
Electronic Energy	-5436.69315720	Eh
One Electron Energy	-9537.36729660	Eh
Two Electron Energy	4100.67413940	Eh
Potential Energy	-4141.85726920	Eh
Kinetic Energy	2067.61612457	Eh
Virial Ratio	2.00320418
Dispersion correction	-0.024723398	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.58313	-27.14391	-0.56078
y	-26.99147	28.41200	1.42053
z	7.82470	-6.77876	1.04593
μ [Debye]			4.70498

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.24114463	Eh
Final Single Point Energy	-2074.26586803
Nuclear Repulsion	3362.45201257	Eh
Dispersion correction	-0.024723398	Eh

Report data

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