lactofen_CONF433_gas

Title:	lactofen_CONF433_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363369
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_CONF433_gas
Cl	-0.397860	3.358828	-1.714121
F	-5.941229	1.971074	0.447738
F	-5.395131	1.925886	-1.636117
F	-5.264765	0.138289	-0.443439
O	2.644274	-2.310946	0.047938
O	0.201599	2.711253	1.101865
O	0.365166	-3.463077	0.524109
O	1.413274	-1.615372	-1.693264
O	0.822587	-5.263958	-0.732417
O	4.677283	-0.943653	-1.197654
O	5.762935	0.096281	0.329074
N	4.753756	-0.168616	-0.275203
C	2.290067	-0.024039	-0.160694
C	2.549500	-3.663246	-0.378897
C	1.265336	1.953214	0.740345
C	3.535620	0.522036	0.118900
C	1.150407	0.704160	0.144708
C	2.516494	2.484889	1.030030
C	2.079777	-1.394168	-0.725682
C	-1.053100	2.371044	0.700092
C	3.650666	1.766698	0.718159
C	-3.658362	1.796303	-0.051007
C	3.521865	-4.468283	0.464219
C	-1.482993	2.645186	-0.592648
C	-1.928412	1.803100	1.612354
C	1.141244	-4.220120	-0.236338
C	-2.785858	2.357670	-0.969285
C	-3.229013	1.519760	1.241627
C	-5.071077	1.461190	-0.429710
C	-0.982238	-3.896433	0.740092
C	-1.078970	-4.929274	1.842098
H	2.821212	-3.744904	-1.434976
H	0.181476	0.274659	-0.073999
H	2.592019	3.461223	1.488420
H	4.626805	2.180237	0.925541
H	3.271805	-4.415493	1.523705
H	4.534829	-4.092354	0.328205
H	3.500020	-5.511305	0.155108
H	-1.583575	1.600220	2.617434
H	-3.100085	2.583416	-1.978367
H	-3.903570	1.085189	1.966766
H	-1.408401	-4.274810	-0.190175
H	-1.520354	-2.989373	1.013512
H	-2.128460	-5.142384	2.047636
H	-0.626513	-4.567062	2.765128
H	-0.600022	-5.865055	1.560332

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	1.715955
F2	C29	1.336810
F3	C29	1.332806
F4	C29	1.337075
O5	C19	1.325755
O5	C14	1.421227
O6	C20	1.360674
O6	C15	1.355307
O7	C26	1.324270
O7	C30	1.431762
O8	C19	1.195564
O9	C26	1.198847
O10	N12	1.207247
O11	N12	1.205721
N12	C16	1.454707
C13	C16	1.388443
C13	C17	1.386495
C13	C19	1.496892
C14	C26	1.521058
C14	H32	1.093526
C14	C23	1.518033
C15	C18	1.389961
C15	C17	1.388570
C16	C21	1.386193
C17	H33	1.082188
C18	C21	1.378190
C18	H34	1.081228
C20	C25	1.385985
C20	C24	1.389654
C21	H35	1.080217
C22	C28	1.389863
C22	C27	1.385507
C22	C29	1.500493
C23	H38	1.088082
C23	H37	1.088999
C23	H36	1.089875
C24	C27	1.386354
C25	C28	1.381768
C25	H39	1.081785
C27	H40	1.080716
C28	H41	1.081529
C30	H43	1.089534
C30	H42	1.090954
C30	C31	1.513451
C31	H45	1.089908
C31	H46	1.088333
C31	H44	1.090454

Total SCF energy

	Value	Units
Total Energy	-2074.24160731	Eh
Nuclear Repulsion	3340.13334848	Eh
Electronic Energy	-5414.37495580	Eh
One Electron Energy	-9492.77971221	Eh
Two Electron Energy	4078.40475641	Eh
Potential Energy	-4141.85517696	Eh
Kinetic Energy	2067.61356964	Eh
Virial Ratio	2.00320565
Dispersion correction	-0.024203155	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.83017	-22.65192	-0.82175
y	-35.49618	36.45305	0.95687
z	16.56437	-14.74146	1.82290
μ [Debye]			5.63446

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.24160731	Eh
Final Single Point Energy	-2074.26581047
Nuclear Repulsion	3340.13334848	Eh
Dispersion correction	-0.024203155	Eh

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