lactofen_CONF112_gas

Title:	lactofen_CONF112_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363476
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_CONF112_gas
Cl	-0.312716	2.225753	2.394246
F	-4.606197	-0.618591	-0.189040
F	-5.228660	0.857164	1.245345
F	-5.527853	1.203488	-0.859663
O	2.228726	-1.991161	0.677316
O	0.456744	2.980386	-0.347126
O	-0.108225	-4.521048	-0.139161
O	2.388976	-1.995317	-1.561330
O	-0.334031	-2.293893	-0.034843
O	4.994652	-1.279063	-0.174932
O	6.142689	0.518823	-0.349898
N	5.098656	-0.080331	-0.283055
C	2.644170	0.044347	-0.371742
C	1.733378	-3.318320	0.665865
C	1.550299	2.179993	-0.332959
C	3.869033	0.691315	-0.325083
C	1.478505	0.795108	-0.371614
C	2.783354	2.824438	-0.296824
C	2.455812	-1.436316	-0.507961
C	-0.780991	2.420044	-0.247205
C	3.940544	2.077974	-0.292534
C	-3.325389	1.338294	-0.052243
C	1.757566	-3.824317	2.097923
C	-1.279851	2.028555	0.990522
C	-1.558959	2.271353	-1.382211
C	0.314217	-3.292095	0.110943
C	-2.550125	1.486658	1.088510
C	-2.830845	1.734917	-1.287354
C	-4.679095	0.696737	0.039131
C	-1.437218	-4.683676	-0.654537
C	-1.510333	-4.410967	-2.141170
H	2.354748	-3.958637	0.033445
H	0.526500	0.280363	-0.404296
H	2.824923	3.904488	-0.265695
H	4.901233	2.570095	-0.256337
H	2.775366	-3.799467	2.484244
H	1.405130	-4.852911	2.140520
H	1.128796	-3.214185	2.745845
H	-1.161826	2.582662	-2.339025
H	-2.917706	1.187622	2.060014
H	-3.426200	1.627840	-2.183120
H	-2.132059	-4.046556	-0.104909
H	-1.686484	-5.721836	-0.439363
H	-1.301221	-3.368366	-2.372099
H	-2.515512	-4.636986	-2.498386
H	-0.810851	-5.037424	-2.693697

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	1.716006
F2	C29	1.336961
F3	C29	1.335182
F4	C29	1.336045
O5	C14	1.416634
O5	C19	1.328271
O6	C15	1.355246
O6	C20	1.362335
O7	C26	1.323380
O7	C30	1.434672
O8	C19	1.194377
O9	C26	1.199119
O10	N12	1.208084
O11	N12	1.205595
N12	C16	1.452300
C13	C16	1.386014
C13	C17	1.386513
C13	C19	1.498799
C14	C26	1.524022
C14	C23	1.519016
C14	H32	1.093646
C15	C17	1.387283
C15	C18	1.391776
C16	C21	1.388883
C17	H33	1.082748
C18	C21	1.377068
C18	H34	1.081298
C20	C24	1.390717
C20	C25	1.384045
C21	H35	1.080008
C22	C27	1.387214
C22	C28	1.388302
C22	C29	1.500821
C23	H36	1.088934
C23	H38	1.089686
C23	H37	1.088132
C24	C27	1.384504
C25	C28	1.383638
C25	H39	1.081721
C27	H40	1.080906
C28	H41	1.080884
C30	H43	1.089132
C30	C31	1.513206
C30	H42	1.091246
C31	H45	1.090446
C31	H44	1.088151
C31	H46	1.089500

Total SCF energy

	Value	Units
Total Energy	-2074.24396596	Eh
Nuclear Repulsion	3402.61660480	Eh
Electronic Energy	-5476.86057076	Eh
One Electron Energy	-9618.67605636	Eh
Two Electron Energy	4141.81548560	Eh
Potential Energy	-4141.85026337	Eh
Kinetic Energy	2067.60629741	Eh
Virial Ratio	2.00321032
Dispersion correction	-0.024613287	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.75695	-15.08695	-1.33000
y	-27.91742	27.99977	0.08234
z	-7.49158	7.67959	0.18802
μ [Debye]			3.42061

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.24396596	Eh
Final Single Point Energy	-2074.26857925
Nuclear Repulsion	3402.6166048	Eh
Dispersion correction	-0.024613287	Eh

Report data

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