lactofen_CONF161_gas

Title:	lactofen_CONF161_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363450
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_CONF161_gas
Cl	-1.244612	2.705154	2.894845
F	-5.515156	2.221793	-1.101732
F	-4.942142	0.167370	-1.351462
F	-5.543524	0.886597	0.587231
O	2.442634	-2.142549	0.427254
O	0.431355	2.801046	0.527942
O	0.141190	-4.672186	-0.477473
O	2.320298	-1.838257	-1.793729
O	-0.174623	-2.498772	-0.026796
O	5.049874	-1.163181	-0.754255
O	6.045024	0.708647	-1.053191
N	5.073656	0.043930	-0.793995
C	2.650551	0.033357	-0.371193
C	2.005802	-3.483117	0.284834
C	1.520438	2.078578	0.174170
C	3.836631	0.742206	-0.486383
C	1.487423	0.705361	-0.028002
C	2.712962	2.784287	0.051166
C	2.495836	-1.422929	-0.687491
C	-0.822244	2.349941	0.261541
C	3.871412	2.113121	-0.275058
C	-3.442393	1.575514	-0.224443
C	2.220702	-4.177389	1.618568
C	-1.738839	2.293839	1.303662
C	-1.220096	2.008990	-1.023854
C	0.530561	-3.466514	-0.096372
C	-3.050572	1.917801	1.058881
C	-2.522603	1.619385	-1.265883
C	-4.866444	1.208001	-0.517308
C	-1.234553	-4.855919	-0.836504
C	-2.121819	-5.043176	0.374607
H	2.574350	-3.993836	-0.497400
H	0.567738	0.143011	0.077119
H	2.724521	3.852358	0.218986
H	4.802612	2.652632	-0.365935
H	3.275689	-4.149695	1.886947
H	1.916521	-5.220089	1.553373
H	1.650822	-3.697931	2.414033
H	-0.507585	2.053432	-1.837272
H	-3.746493	1.886600	1.885157
H	-2.812518	1.353874	-2.273189
H	-1.235754	-5.749869	-1.458474
H	-1.574608	-4.017642	-1.446080
H	-3.136316	-5.270588	0.046420
H	-2.166563	-4.144101	0.986485
H	-1.780299	-5.873120	0.992952

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	1.716189
F2	C29	1.337966
F3	C29	1.335835
F4	C29	1.334820
O5	C14	1.417120
O5	C19	1.327908
O6	C15	1.353963
O6	C20	1.358667
O7	C30	1.433642
O7	C26	1.323062
O8	C19	1.194602
O9	C26	1.199437
O10	N12	1.207999
O11	N12	1.205233
N12	C16	1.453425
C13	C17	1.386447
C13	C16	1.386550
C13	C19	1.498249
C14	C23	1.518895
C14	C26	1.523788
C14	H32	1.093604
C15	C17	1.388412
C15	C18	1.391139
C16	C21	1.387543
C17	H33	1.083101
C18	H34	1.081237
C18	C21	1.378003
C20	C24	1.388996
C20	C25	1.388083
C21	H35	1.080030
C22	C29	1.499586
C22	C27	1.384776
C22	C28	1.390157
C23	H36	1.088941
C23	H38	1.089682
C23	H37	1.088118
C24	C27	1.386350
C25	C28	1.380904
C25	H39	1.082264
C27	H40	1.080746
C28	H41	1.081301
C30	H42	1.089034
C30	H43	1.090838
C30	C31	1.512976
C31	H45	1.088454
C31	H46	1.089859
C31	H44	1.090242

Total SCF energy

	Value	Units
Total Energy	-2074.24326004	Eh
Nuclear Repulsion	3330.54177178	Eh
Electronic Energy	-5404.78503181	Eh
One Electron Energy	-9474.31160770	Eh
Two Electron Energy	4069.52657588	Eh
Potential Energy	-4141.85294385	Eh
Kinetic Energy	2067.60968381	Eh
Virial Ratio	2.00320833
Dispersion correction	-0.023595437	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.03449	-17.96502	-0.93053
y	-34.56572	34.22499	-0.34073
z	-0.15138	0.73885	0.58747
μ [Debye]			2.92814

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.24326004	Eh
Final Single Point Energy	-2074.26685547
Nuclear Repulsion	3330.54177178	Eh
Dispersion correction	-0.023595437	Eh

Report data

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