lactofen_CONF84_gas

Title:	lactofen_CONF84_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363346
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_CONF84_gas
Cl	-0.378119	2.944297	-2.045529
F	-5.291526	0.100977	0.687409
F	-5.538486	1.593746	-0.843479
F	-4.568704	-0.266165	-1.307381
O	2.368765	-1.975526	0.843441
O	0.320771	2.942781	0.815362
O	-0.062971	-4.448106	0.128571
O	2.280435	-1.702532	-1.384377
O	-0.254231	-2.234716	0.418730
O	4.996680	-1.019313	-0.254936
O	6.033289	0.849100	-0.383800
N	5.037043	0.188104	-0.231594
C	2.593778	0.186391	0.027957
C	1.888577	-3.302184	0.728492
C	1.439001	2.229009	0.529761
C	3.788192	0.888645	0.010016
C	1.413871	0.862739	0.293138
C	2.640366	2.930063	0.508725
C	2.442898	-1.271704	-0.283090
C	-0.892600	2.388320	0.538563
C	3.813752	2.256710	0.248085
C	-3.368812	1.272709	-0.014690
C	2.135956	-3.992944	2.058670
C	-1.352792	2.326718	-0.774983
C	-1.678631	1.901850	1.566240
C	0.401158	-3.239383	0.401262
C	-2.586631	1.769772	-1.050149
C	-2.919948	1.347574	1.293923
C	-4.698482	0.671211	-0.362798
C	-1.459444	-4.580668	-0.168682
C	-2.312045	-4.600371	1.081333
H	2.408602	-3.837184	-0.071400
H	0.486332	0.304871	0.315218
H	2.645842	3.995450	0.692873
H	4.751658	2.791911	0.229188
H	1.610193	-3.492719	2.871702
H	3.200919	-3.988575	2.285702
H	1.803797	-5.027936	2.015369
H	-1.311024	1.955681	2.582139
H	-2.923092	1.722445	-2.077099
H	-3.517121	0.966664	2.109610
H	-1.534742	-5.526755	-0.702494
H	-1.772764	-3.783433	-0.844251
H	-1.992529	-5.384199	1.767967
H	-3.348147	-4.801473	0.807791
H	-2.287482	-3.645132	1.602549

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	1.716298
F2	C29	1.334092
F3	C29	1.337061
F4	C29	1.337069
O5	C14	1.415562
O5	C19	1.330388
O6	C15	1.357010
O6	C20	1.362466
O7	C30	1.433900
O7	C26	1.323173
O8	C19	1.193667
O9	C26	1.199665
O10	N12	1.208317
O11	N12	1.205234
N12	C16	1.452158
C13	C17	1.385622
C13	C16	1.385679
C13	C19	1.498518
C14	C23	1.519118
C14	H32	1.093836
C14	C26	1.524283
C15	C17	1.386837
C15	C18	1.391114
C16	C21	1.388860
C17	H33	1.082605
C18	H34	1.081198
C18	C21	1.377742
C20	C25	1.382251
C20	C24	1.393189
C21	H35	1.080030
C22	C29	1.500334
C22	C28	1.385479
C22	C27	1.389624
C23	H37	1.088903
C23	H36	1.089804
C23	H38	1.087848
C24	C27	1.381399
C25	H39	1.081704
C25	C28	1.386451
C27	H40	1.081699
C28	H41	1.080302
C30	H42	1.088901
C30	H43	1.090938
C30	C31	1.513226
C31	H46	1.088463
C31	H44	1.089928
C31	H45	1.090309

Total SCF energy

	Value	Units
Total Energy	-2074.24303798	Eh
Nuclear Repulsion	3396.38474866	Eh
Electronic Energy	-5470.62778664	Eh
One Electron Energy	-9606.18013131	Eh
Two Electron Energy	4135.55234467	Eh
Potential Energy	-4141.85773185	Eh
Kinetic Energy	2067.61469387	Eh
Virial Ratio	2.00320579
Dispersion correction	-0.024677321	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.72917	-14.04672	-1.31756
y	-31.10149	30.82970	-0.27179
z	17.00673	-15.55450	1.45223
μ [Debye]			5.03173

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.24303798	Eh
Final Single Point Energy	-2074.2677153
Nuclear Repulsion	3396.38474866	Eh
Dispersion correction	-0.024677321	Eh

Report data

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