lactofen_CONF165_gas

Title:	lactofen_CONF165_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363448
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_CONF165_gas
Cl	-1.396119	3.285121	-2.291838
F	-5.178198	0.032448	-0.127723
F	-5.014374	0.407711	1.985121
F	-5.681288	1.966573	0.655896
O	2.165943	-2.108341	0.880336
O	0.408814	2.823136	-0.076056
O	0.256303	-4.723897	-0.537693
O	2.798502	-2.036719	-1.271483
O	-0.164484	-2.526788	-0.380219
O	5.069649	-1.249980	0.506216
O	6.167875	0.569930	0.244796
N	5.142365	-0.059491	0.313566
C	2.703525	-0.027181	-0.003112
C	1.760553	-3.458326	0.731066
C	1.523227	2.060856	0.012626
C	3.891536	0.665987	0.170988
C	1.511267	0.675745	-0.084117
C	2.720417	2.750352	0.174222
C	2.610714	-1.506908	-0.217990
C	-0.824011	2.300461	0.147320
C	3.904936	2.051025	0.248942
C	-3.411734	1.403509	0.580007
C	1.472876	-4.001300	2.120052
C	-1.800594	2.488600	-0.826504
C	-1.147092	1.655670	1.329871
C	0.510215	-3.488526	-0.139216
C	-3.092401	2.049206	-0.606804
C	-2.437837	1.203932	1.545737
C	-4.824910	0.947246	0.780341
C	-0.904635	-4.947192	-1.350048
C	-0.654728	-4.607695	-2.802885
H	2.547890	-4.048458	0.253908
H	0.588368	0.129891	-0.236887
H	2.712051	3.829294	0.241570
H	4.838178	2.577969	0.382089
H	2.369597	-3.946507	2.735450
H	1.167382	-5.044143	2.061102
H	0.681989	-3.435447	2.611723
H	-0.389967	1.511948	2.089656
H	-3.838999	2.212603	-1.372386
H	-2.670298	0.705968	2.475702
H	-1.751714	-4.383749	-0.955472
H	-1.118748	-6.008568	-1.231977
H	-1.527094	-4.889389	-3.393217
H	0.203345	-5.152501	-3.194792
H	-0.484727	-3.542464	-2.945449

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	1.716173
F2	C29	1.336506
F3	C29	1.333600
F4	C29	1.337123
O5	C14	1.417421
O5	C19	1.328858
O6	C15	1.353090
O6	C20	1.357551
O7	C30	1.434419
O7	C26	1.322648
O8	C19	1.194074
O9	C26	1.199267
O10	N12	1.208166
O11	N12	1.205226
N12	C16	1.453004
C13	C16	1.386421
C13	C17	1.386415
C13	C19	1.498125
C14	C23	1.518835
C14	C26	1.523695
C14	H32	1.093542
C15	C18	1.390964
C15	C17	1.388537
C16	C21	1.387295
C17	H33	1.083069
C18	H34	1.081074
C18	C21	1.377580
C20	C24	1.391921
C20	C25	1.385122
C21	H35	1.079972
C22	C28	1.385980
C22	C29	1.498458
C22	C27	1.388315
C23	H36	1.088956
C23	H38	1.089694
C23	H37	1.088266
C24	C27	1.382064
C25	C28	1.384445
C25	H39	1.082205
C27	H40	1.081768
C28	H41	1.080204
C30	H43	1.089176
C30	C31	1.512761
C30	H42	1.091192
C31	H46	1.088091
C31	H45	1.089355
C31	H44	1.090351

Total SCF energy

	Value	Units
Total Energy	-2074.24305371	Eh
Nuclear Repulsion	3334.63436254	Eh
Electronic Energy	-5408.87741625	Eh
One Electron Energy	-9482.46469804	Eh
Two Electron Energy	4073.58728179	Eh
Potential Energy	-4141.86984361	Eh
Kinetic Energy	2067.62678990	Eh
Virial Ratio	2.00319993
Dispersion correction	-0.023642095	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.24397	-20.30458	-1.06061
y	-33.61305	33.33799	-0.27506
z	0.68247	0.08997	0.77244
μ [Debye]			3.40754

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.24305371	Eh
Final Single Point Energy	-2074.26669581
Nuclear Repulsion	3334.63436254	Eh
Dispersion correction	-0.023642095	Eh

Report data

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