lactofen_CONF68_gas

Title:	lactofen_CONF68_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363354
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_CONF68_gas
Cl	-0.384750	2.531173	2.514890
F	-5.118212	0.789012	1.201020
F	-5.513784	1.531437	-0.781527
F	-4.494832	-0.341905	-0.520590
O	1.944879	-1.754745	0.478281
O	0.459799	3.333257	-0.183189
O	-0.749424	-3.943660	-0.235796
O	2.158028	-1.624902	-1.754385
O	-0.634904	-1.711518	-0.191678
O	4.784725	-1.140390	-0.295421
O	6.026114	0.601985	-0.366746
N	4.951765	0.055919	-0.332695
C	2.509842	0.311393	-0.422147
C	1.313496	-3.018436	0.386004
C	1.521375	2.490207	-0.228054
C	3.764364	0.891129	-0.322684
C	1.384086	1.117414	-0.370249
C	2.783739	3.069013	-0.137946
C	2.235215	-1.141945	-0.665247
C	-0.786695	2.783208	-0.132478
C	3.902751	2.266707	-0.184965
C	-3.290191	1.605565	-0.040968
C	1.386309	-3.666216	1.758416
C	-1.308974	2.349543	1.079852
C	-1.528562	2.646370	-1.293702
C	-0.128533	-2.789893	-0.054216
C	-2.560527	1.758583	1.126994
C	-2.780313	2.061378	-1.250063
C	-4.611201	0.896758	-0.028560
C	-2.128199	-3.899062	-0.627556
C	-2.621451	-5.321190	-0.734824
H	1.814346	-3.652728	-0.351596
H	0.410275	0.651300	-0.442950
H	2.877936	4.140044	-0.023280
H	4.886259	2.705955	-0.106324
H	0.868777	-3.069907	2.509423
H	2.426625	-3.771307	2.062093
H	0.939410	-4.657582	1.733796
H	-1.112420	2.990685	-2.230947
H	-2.943534	1.415396	2.077310
H	-3.345330	1.951932	-2.165532
H	-2.218791	-3.375045	-1.581310
H	-2.703108	-3.335089	0.110135
H	-2.543560	-5.845503	0.217171
H	-2.064783	-5.883325	-1.483874
H	-3.670358	-5.319802	-1.029881

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	1.716541
F2	C29	1.334367
F3	C29	1.335827
F4	C29	1.337879
O5	C14	1.415653
O5	C19	1.329464
O6	C15	1.356352
O6	C20	1.363405
O7	C26	1.322745
O7	C30	1.434045
O8	C19	1.193912
O9	C26	1.199250
O10	N12	1.208490
O11	N12	1.205642
N12	C16	1.451757
C13	C16	1.385573
C13	C17	1.385529
C13	C19	1.498903
C14	C26	1.524950
C14	C23	1.519354
C14	H32	1.094180
C15	C17	1.386949
C15	C18	1.391653
C16	C21	1.389364
C17	H33	1.082061
C18	C21	1.377713
C18	H34	1.081263
C20	C24	1.389455
C20	C25	1.384750
C21	H35	1.080005
C22	C29	1.499209
C22	C27	1.385626
C22	C28	1.389119
C23	H37	1.088816
C23	H36	1.089695
C23	H38	1.087718
C24	C27	1.384861
C25	C28	1.382389
C25	H39	1.081737
C27	H40	1.080543
C28	H41	1.081345
C30	H42	1.091992
C30	C31	1.509057
C30	H43	1.092142
C31	H46	1.089618
C31	H45	1.089473
C31	H44	1.089617

Total SCF energy

	Value	Units
Total Energy	-2074.24367307	Eh
Nuclear Repulsion	3415.86032026	Eh
Electronic Energy	-5490.10399332	Eh
One Electron Energy	-9645.16256914	Eh
Two Electron Energy	4155.05857582	Eh
Potential Energy	-4141.86018282	Eh
Kinetic Energy	2067.61650975	Eh
Virial Ratio	2.00320522
Dispersion correction	-0.024814022	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.34005	-10.83758	-1.49753
y	-30.04838	30.06544	0.01706
z	-4.31802	4.67582	0.35780
μ [Debye]			3.91380

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.24367307	Eh
Final Single Point Energy	-2074.26848709
Nuclear Repulsion	3415.86032026	Eh
Dispersion correction	-0.024814022	Eh

Report data

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