tetflupyrolimet_CONF44_water

Title:	tetflupyrolimet_CONF44_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/370244
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H16F4N2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
tetflupyrolimet_CONF44_water
F	-5.714390	-0.496173	-0.534279
F	-4.892851	-2.472318	-0.732869
F	-5.896246	-1.907250	1.078813
F	3.806012	-1.571840	-1.451633
O	2.087912	2.821283	-1.365026
O	1.485320	-1.076089	0.139621
N	-0.064881	2.444427	-2.026564
N	3.013389	0.586509	0.107081
C	-0.627855	0.551281	-0.775446
C	0.684592	1.139013	-0.265581
C	-1.229172	1.716945	-1.570327
C	1.020433	2.224494	-1.279702
C	-1.588825	-0.005279	0.241902
C	1.762352	0.104154	-0.004712
C	-0.200772	3.535975	-2.957685
C	-2.822849	-0.466872	-0.207037
C	-1.311613	-0.084453	1.603294
C	-3.761388	-0.977175	0.681615
C	-2.248989	-0.594114	2.489564
C	-3.479850	-1.042192	2.038862
C	4.131499	-0.203003	0.432358
C	-5.065339	-1.462637	0.133034
C	4.517158	-1.279970	-0.355718
C	4.910632	0.112012	1.539568
C	5.626598	-2.044463	-0.055908
C	6.040211	-0.631024	1.845943
C	6.392998	-1.713445	1.052481
H	-0.390896	-0.241803	-1.490660
H	0.530435	1.677432	0.681272
H	-1.827858	1.380178	-2.415573
H	-1.858847	2.353467	-0.941864
H	0.777715	3.884942	-3.275899
H	-0.742527	4.371471	-2.510900
H	-0.748295	3.201733	-3.837305
H	-0.364168	0.256837	1.998776
H	3.153333	1.581800	-0.014176
H	-2.015263	-0.644564	3.544160
H	-4.196228	-1.436723	2.745661
H	4.624332	0.951749	2.159937
H	5.893377	-2.877771	-0.692707
H	6.637236	-0.368751	2.708499
H	7.267162	-2.303841	1.290789
H	-3.044976	-0.427634	-1.267830

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C22	1.341874
F2	C22	1.341267
F3	C22	1.335135
F4	C23	1.338636
O5	C12	1.225948
O6	C14	1.220882
N7	C15	1.441156
N7	C12	1.335695
N7	C11	1.446705
N8	C14	1.345458
N8	H36	1.012369
N8	C21	1.406877
C9	C13	1.506061
C9	H28	1.093921
C9	C11	1.533685
C9	C10	1.525748
C10	C14	1.516757
C10	C12	1.522990
C10	H29	1.100086
C11	H31	1.093900
C11	H30	1.089164
C13	C17	1.391583
C13	C16	1.391916
C15	H32	1.086497
C15	H34	1.088683
C15	H33	1.091407
C16	H43	1.084510
C16	C18	1.389592
C17	H35	1.081914
C17	C19	1.387048
C18	C22	1.495628
C18	C20	1.387664
C19	H37	1.081363
C19	C20	1.385253
C20	H38	1.080933
C21	C23	1.389120
C21	C24	1.390035
C23	C25	1.380287
C24	H39	1.082582
C24	C26	1.386332
C25	H40	1.082167
C25	C27	1.387612
C26	H41	1.081309
C26	C27	1.387687
C27	H42	1.081444

Solvation input


CPCM Dielectric	-0.05066788Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1393.22040438	Eh
Nuclear Repulsion	2447.48854898	Eh
Electronic Energy	-3840.70895336	Eh
One Electron Energy	-6775.05071298	Eh
Two Electron Energy	2934.34175962	Eh
Potential Energy	-2780.98923361	Eh
Kinetic Energy	1387.76882922	Eh
Virial Ratio	2.00392830
Dispersion correction	-0.020746723	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.96024	-23.74536	0.21488
y	18.28728	-16.23847	2.04881
z	0.96699	-0.34305	0.62394
μ [Debye]			5.47113

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1393.22040438	Eh
Final Single Point Energy	-1393.24115111
CPCM Dielectric	-0.05066788	Eh
Nuclear Repulsion	2447.48854898	Eh
Dispersion correction	-0.020746723	Eh

Report data

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