lactofen_CONF30_gas

Title:	lactofen_CONF30_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363391
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_CONF30_gas
Cl	-0.292748	2.341463	2.254638
F	-5.190461	0.720062	1.437473
F	-5.761408	2.594893	0.553913
F	-5.589879	0.843306	-0.677457
O	1.913227	-1.832594	0.727589
O	0.279788	3.075412	-0.571210
O	0.216828	-4.714538	-0.420582
O	2.497959	-1.960494	-1.434333
O	-0.396148	-2.556850	-0.475631
O	4.817973	-1.103315	0.211788
O	5.962533	0.643294	-0.262578
N	4.920677	0.059004	-0.101633
C	2.472917	0.152359	-0.345519
C	1.584611	-3.211685	0.733557
C	1.368687	2.276653	-0.467280
C	3.690499	0.812676	-0.273921
C	1.303244	0.890454	-0.442722
C	2.594477	2.931659	-0.416911
C	2.338287	-1.337317	-0.427606
C	-0.972360	2.597153	-0.342337
C	3.755430	2.197648	-0.321501
C	-3.599091	1.820899	0.101490
C	1.308519	-3.602023	2.174746
C	-1.391908	2.251026	0.938750
C	-1.868266	2.537903	-1.396853
C	0.355409	-3.427858	-0.138993
C	-2.702428	1.862369	1.158634
C	-3.180497	2.159530	-1.178055
C	-5.039484	1.486514	0.355282
C	-0.877371	-5.106799	-1.259098
C	-0.565277	-4.892724	-2.724194
H	2.415045	-3.802855	0.337459
H	0.354794	0.370048	-0.504568
H	2.626166	4.012171	-0.440120
H	4.710463	2.699048	-0.267570
H	2.189578	-3.416357	2.787291
H	1.069916	-4.662138	2.238441
H	0.475763	-3.032731	2.586699
H	-1.530746	2.808510	-2.388231
H	-3.007021	1.601252	2.162438
H	-3.866227	2.127496	-2.013109
H	-1.783950	-4.573716	-0.968326
H	-1.021886	-6.164850	-1.044293
H	0.339593	-5.423917	-3.017603
H	-0.438600	-3.837511	-2.959189
H	-1.388382	-5.273974	-3.329222

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	1.716943
F2	C29	1.334684
F3	C29	1.337585
F4	C29	1.335366
O5	C14	1.417715
O5	C19	1.326820
O6	C20	1.359775
O6	C15	1.354444
O7	C30	1.433265
O7	C26	1.324403
O8	C19	1.194715
O9	C26	1.198673
O10	N12	1.208208
O11	N12	1.205306
N12	C16	1.452943
C13	C16	1.386957
C13	C17	1.386495
C13	C19	1.497998
C14	C23	1.518426
C14	H32	1.093616
C14	C26	1.522830
C15	C18	1.390730
C15	C17	1.387960
C16	C21	1.387309
C17	H33	1.083607
C18	H34	1.081226
C18	C21	1.376840
C20	C24	1.391764
C20	C25	1.384977
C21	H35	1.079999
C22	C27	1.386823
C22	C28	1.388210
C22	C29	1.500319
C23	H36	1.089012
C23	H38	1.089624
C23	H37	1.088500
C24	C27	1.384509
C25	H39	1.081655
C25	C28	1.383108
C27	H40	1.081009
C28	H41	1.081003
C30	H42	1.091151
C30	C31	1.513188
C30	H43	1.089265
C31	H44	1.089516
C31	H45	1.088460
C31	H46	1.090373

Total SCF energy

	Value	Units
Total Energy	-2074.24345648	Eh
Nuclear Repulsion	3354.58259091	Eh
Electronic Energy	-5428.82604740	Eh
One Electron Energy	-9522.52849873	Eh
Two Electron Energy	4093.70245133	Eh
Potential Energy	-4141.85563636	Eh
Kinetic Energy	2067.61217988	Eh
Virial Ratio	2.00320721
Dispersion correction	-0.023988744	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.11158	-18.29786	-1.18628
y	-32.69374	32.74166	0.04792
z	-10.88628	10.90046	0.01418
μ [Debye]			3.01795

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.24345648	Eh
Final Single Point Energy	-2074.26744523
Nuclear Repulsion	3354.58259091	Eh
Dispersion correction	-0.023988744	Eh

Report data

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