lactofen_CONF456_gas

Title:	lactofen_CONF456_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363367
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_CONF456_gas
Cl	-2.617053	0.617503	2.243472
F	-4.997172	5.193287	-1.370269
F	-5.985858	4.292440	0.317066
F	-4.302358	5.593013	0.626477
O	3.503985	-2.446040	0.207297
O	-1.320388	0.215097	-0.344001
O	1.982515	-4.547586	0.149095
O	2.815788	-2.496521	-1.927229
O	3.610549	-5.917920	-0.549032
O	4.838222	-0.208441	-0.784351
O	4.710603	1.539937	0.445486
N	4.220600	0.616302	-0.154526
C	2.160672	-0.695772	-0.523912
C	4.188007	-3.681629	0.045093
C	0.021535	0.369919	-0.256068
C	2.771436	0.494901	-0.142199
C	0.781564	-0.746423	-0.584515
C	0.636680	1.550036	0.141915
C	2.887644	-1.961051	-0.860816
C	-2.127414	1.309984	-0.306822
C	2.017000	1.605025	0.194790
C	-3.863989	3.466107	-0.245847
C	5.010712	-3.908712	1.300208
C	-2.835138	1.600005	0.854496
C	-2.281492	2.106430	-1.427685
C	3.231379	-4.844540	-0.175466
C	-3.709859	2.671667	0.882418
C	-3.148027	3.185706	-1.399885
C	-4.793606	4.641549	-0.173954
C	0.994641	-5.567952	-0.027150
C	-0.355420	-4.945735	0.237430
H	4.846552	-3.637255	-0.826671
H	0.284137	-1.660197	-0.881596
H	0.059553	2.425616	0.405435
H	2.505764	2.521371	0.491766
H	5.721318	-3.094872	1.436366
H	5.569959	-4.837613	1.208830
H	4.379792	-3.969571	2.186663
H	-1.728891	1.870064	-2.327386
H	-4.259703	2.877616	1.790967
H	-3.259737	3.794844	-2.284812
H	1.192808	-6.391905	0.662244
H	1.052279	-5.968560	-1.041057
H	-0.417887	-4.529747	1.242456
H	-1.132676	-5.703071	0.139121
H	-0.575210	-4.153249	-0.478076

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	1.715263
F2	C29	1.333050
F3	C29	1.335830
F4	C29	1.336899
O5	C19	1.325125
O5	C14	1.421575
O6	C20	1.360680
O6	C15	1.353684
O7	C26	1.324078
O7	C30	1.431120
O8	C19	1.195461
O9	C26	1.198109
O10	N12	1.207616
O11	N12	1.205495
N12	C16	1.454292
C13	C17	1.381368
C13	C16	1.391560
C13	C19	1.497639
C14	C23	1.517802
C14	C26	1.521889
C14	H32	1.093445
C15	C17	1.389871
C15	C18	1.389054
C16	C21	1.383875
C17	H33	1.081977
C18	H34	1.081276
C18	C21	1.382426
C20	C24	1.390556
C20	C25	1.383618
C21	H35	1.080174
C22	C29	1.500340
C22	C28	1.386734
C22	C27	1.388479
C23	H36	1.088961
C23	H38	1.089755
C23	H37	1.088101
C24	C27	1.383610
C25	H39	1.081988
C25	C28	1.384374
C27	H40	1.081760
C28	H41	1.080104
C30	H43	1.091703
C30	H42	1.092443
C30	C31	1.509908
C31	H45	1.089656
C31	H44	1.089507
C31	H46	1.090087

Total SCF energy

	Value	Units
Total Energy	-2074.24129161	Eh
Nuclear Repulsion	3243.33177631	Eh
Electronic Energy	-5317.57306792	Eh
One Electron Energy	-9298.92600884	Eh
Two Electron Energy	3981.35294092	Eh
Potential Energy	-4141.87119452	Eh
Kinetic Energy	2067.62990291	Eh
Virial Ratio	2.00319757
Dispersion correction	-0.023818739	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.66580	-32.31415	-1.64834
y	-44.10389	44.48811	0.38422
z	-0.96468	1.53029	0.56560
μ [Debye]			4.53593

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.24129161	Eh
Final Single Point Energy	-2074.26511034
Nuclear Repulsion	3243.33177631	Eh
Dispersion correction	-0.023818739	Eh

Report data

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