lactofen_CONF49_gas

Title:	lactofen_CONF49_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363363
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_CONF49_gas
Cl	-0.232035	2.641834	2.318626
F	-5.210990	1.356096	1.416110
F	-5.617365	1.721058	-0.668398
F	-4.702306	-0.124231	-0.058435
O	1.845278	-1.738095	0.613533
O	0.454678	3.292056	-0.473439
O	-0.619008	-4.117582	-0.292195
O	2.247994	-1.793044	-1.595702
O	-0.651557	-1.881024	-0.335812
O	4.750700	-1.185397	-0.023852
O	6.003316	0.532085	-0.276719
N	4.925702	-0.003022	-0.200608
C	2.488411	0.249785	-0.404877
C	1.268896	-3.031009	0.570880
C	1.508412	2.439900	-0.419487
C	3.742990	0.832316	-0.314871
C	1.365261	1.060419	-0.453945
C	2.770922	3.019695	-0.346771
C	2.229641	-1.219374	-0.548335
C	-0.802047	2.793166	-0.306820
C	3.886690	2.213323	-0.294222
C	-3.370363	1.800351	0.018831
C	1.165390	-3.530466	2.001941
C	-1.261903	2.447382	0.959449
C	-1.634707	2.652624	-1.403469
C	-0.104204	-2.916968	-0.081004
C	-2.543390	1.949334	1.122277
C	-2.918343	2.160694	-1.243548
C	-4.732416	1.191336	0.180371
C	-1.927361	-4.182144	-0.875829
C	-2.316631	-5.636664	-0.975675
H	1.888525	-3.713779	-0.017780
H	0.389672	0.595664	-0.522424
H	2.867919	4.096234	-0.319638
H	4.869869	2.654547	-0.223148
H	0.531805	-2.881368	2.605947
H	2.154654	-3.562755	2.455647
H	0.751274	-4.536315	2.022105
H	-1.268405	2.929789	-2.382842
H	-2.878406	1.682755	2.114734
H	-3.554210	2.054791	-2.111283
H	-1.909429	-3.708718	-1.859711
H	-2.634834	-3.625495	-0.257482
H	-3.309049	-5.715891	-1.418789
H	-2.350450	-6.111191	0.004614
H	-1.624549	-6.194900	-1.605241

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	1.716334
F2	C29	1.335376
F3	C29	1.335720
F4	C29	1.337405
O5	C14	1.416214
O5	C19	1.329189
O6	C15	1.356258
O6	C20	1.362355
O7	C26	1.323291
O7	C30	1.434080
O8	C19	1.194325
O9	C26	1.199042
O10	N12	1.208255
O11	N12	1.205564
N12	C16	1.452465
C13	C17	1.386002
C13	C16	1.386150
C13	C19	1.498656
C14	C26	1.524258
C14	C23	1.519245
C14	H32	1.093908
C15	C17	1.387317
C15	C18	1.391180
C16	C21	1.388617
C17	H33	1.082802
C18	H34	1.081240
C18	C21	1.377656
C20	C24	1.390853
C20	C25	1.384093
C21	H35	1.079987
C22	C27	1.386966
C22	C28	1.388442
C22	C29	1.500727
C23	H37	1.088823
C23	H36	1.089762
C23	H38	1.087948
C24	C27	1.384476
C25	C28	1.383940
C25	H39	1.081744
C27	H40	1.080866
C28	H41	1.080975
C30	H42	1.092006
C30	C31	1.509016
C30	H43	1.092121
C31	H44	1.089734
C31	H46	1.089476
C31	H45	1.089627

Total SCF energy

	Value	Units
Total Energy	-2074.24424766	Eh
Nuclear Repulsion	3392.02662522	Eh
Electronic Energy	-5466.27087288	Eh
One Electron Energy	-9597.49222592	Eh
Two Electron Energy	4131.22135304	Eh
Potential Energy	-4141.84609623	Eh
Kinetic Energy	2067.60184857	Eh
Virial Ratio	2.00321261
Dispersion correction	-0.024282420	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.89257	-11.36362	-1.47105
y	-32.22234	32.27438	0.05203
z	-5.62267	5.82795	0.20528
μ [Debye]			3.77765

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.24424766	Eh
Final Single Point Energy	-2074.26853008
Nuclear Repulsion	3392.02662522	Eh
Dispersion correction	-0.024282420	Eh

Report data

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