lactofen_CONF22_gas

Title:	lactofen_CONF22_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363421
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_CONF22_gas
Cl	-0.479524	2.459249	2.385514
F	-5.652251	2.019398	0.873103
F	-5.566768	1.165195	-1.101403
F	-4.973098	-0.000652	0.609907
O	2.034836	-1.827915	0.674115
O	0.328789	3.170294	-0.356484
O	-0.079967	-4.512617	-0.249158
O	2.303514	-1.826899	-1.555036
O	-0.458018	-2.301351	-0.200559
O	4.830094	-1.122451	-0.078650
O	5.987184	0.662618	-0.313387
N	4.940205	0.071591	-0.225442
C	2.486418	0.211387	-0.349607
C	1.621289	-3.182529	0.645395
C	1.408742	2.354194	-0.323942
C	3.715377	0.850004	-0.285245
C	1.324915	0.969567	-0.364433
C	2.645968	2.989055	-0.269867
C	2.308468	-1.269328	-0.498579
C	-0.925288	2.649546	-0.261332
C	3.797560	2.235562	-0.250611
C	-3.526485	1.715542	-0.069779
C	1.587717	-3.676976	2.081253
C	-1.449928	2.296384	0.979471
C	-1.700984	2.523913	-1.398308
C	0.241931	-3.253073	0.002852
C	-2.747805	1.831014	1.075043
C	-3.003860	2.061395	-1.305704
C	-4.936261	1.222391	0.072488
C	-1.354682	-4.781761	-0.846878
C	-1.324976	-4.597386	-2.348415
H	2.320615	-3.786075	0.059663
H	0.368901	0.462625	-0.414122
H	2.693268	4.068721	-0.236922
H	4.761070	2.720723	-0.200789
H	0.880830	-3.105606	2.682318
H	2.575245	-3.583633	2.530594
H	1.300784	-4.726118	2.112127
H	-1.282538	2.801266	-2.356373
H	-3.140199	1.564401	2.047259
H	-3.596584	1.973951	-2.204317
H	-2.123351	-4.156726	-0.389939
H	-1.564013	-5.819218	-0.589419
H	-1.152221	-3.558785	-2.624135
H	-2.284679	-4.899841	-2.768374
H	-0.551503	-5.212082	-2.807376

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	1.716149
F2	C29	1.337478
F3	C29	1.333728
F4	C29	1.336417
O5	C14	1.416625
O5	C19	1.327443
O6	C15	1.354022
O6	C20	1.361228
O7	C26	1.324227
O7	C30	1.433390
O8	C19	1.194576
O9	C26	1.198782
O10	N12	1.208060
O11	N12	1.205493
N12	C16	1.452483
C13	C16	1.386476
C13	C17	1.387136
C13	C19	1.498791
C14	C26	1.523308
C14	C23	1.518978
C14	H32	1.093804
C15	C17	1.387753
C15	C18	1.391654
C16	C21	1.388425
C17	H33	1.083246
C18	C21	1.376331
C18	H34	1.081204
C20	C25	1.382101
C20	C24	1.392682
C21	H35	1.079914
C22	C29	1.500302
C22	C27	1.389350
C22	C28	1.385735
C23	H37	1.088959
C23	H36	1.089694
C23	H38	1.088110
C24	C27	1.382095
C25	H39	1.081624
C25	C28	1.385635
C27	H40	1.081785
C28	H41	1.080034
C30	H43	1.089230
C30	H42	1.091015
C30	C31	1.513106
C31	H44	1.088374
C31	H46	1.089384
C31	H45	1.090355

Total SCF energy

	Value	Units
Total Energy	-2074.24394176	Eh
Nuclear Repulsion	3371.12451581	Eh
Electronic Energy	-5445.36845757	Eh
One Electron Energy	-9555.66741393	Eh
Two Electron Energy	4110.29895636	Eh
Potential Energy	-4141.85654198	Eh
Kinetic Energy	2067.61260022	Eh
Virial Ratio	2.00320725
Dispersion correction	-0.024113390	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.47755	-16.71791	-1.24036
y	-30.86439	30.89710	0.03271
z	-8.54946	8.67591	0.12646
μ [Debye]			3.17018

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.24394176	Eh
Final Single Point Energy	-2074.26805515
Nuclear Repulsion	3371.12451581	Eh
Dispersion correction	-0.024113390	Eh

Report data

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