tetflupyrolimet_CONF12_gas

Title:	tetflupyrolimet_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/370290
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_CONF12_gas
F	-6.116873	0.248467	1.200125
F	-4.549084	1.722339	1.202999
F	-5.404425	1.071619	-0.654997
F	3.773307	-1.861299	1.621397
O	0.830330	2.417886	-0.552262
O	2.198579	-1.513202	-0.752671
N	-0.368650	1.251577	-2.114647
N	2.689110	0.379583	0.402658
C	-0.533343	-0.872571	-1.101281
C	0.405306	0.031182	-0.292038
C	-0.714153	-0.114926	-2.427051
C	0.328137	1.394146	-0.969823
C	-1.822078	-1.134188	-0.364610
C	1.855198	-0.467881	-0.258107
C	-0.516357	2.298431	-3.088605
C	-2.817973	-0.171200	-0.255593
C	-2.013160	-2.360668	0.264498
C	-3.981557	-0.429481	0.460421
C	-3.169078	-2.619615	0.980370
C	-4.160423	-1.656014	1.082212
C	4.075178	0.180808	0.501877
C	-5.019165	0.649792	0.555914
C	4.601191	-0.950582	1.113016
C	4.959710	1.143395	0.030204
C	5.963356	-1.139529	1.233118
C	6.328594	0.980460	0.165899
C	6.830690	-0.167338	0.759166
H	-0.042298	-1.826520	-1.291403
H	0.073061	0.142422	0.744618
H	-0.050342	-0.513020	-3.201928
H	-1.736337	-0.180526	-2.806599
H	-0.201924	3.243108	-2.653196
H	-1.557687	2.384787	-3.401506
H	0.092395	2.101448	-3.974439
H	-1.244281	-3.120413	0.191195
H	2.344279	1.314873	0.574958
H	-3.302150	-3.579433	1.460778
H	-5.059490	-1.870398	1.642011
H	4.559452	2.027586	-0.450298
H	6.333622	-2.036673	1.710572
H	6.999711	1.743832	-0.202660
H	7.898075	-0.307978	0.860564
H	-2.684403	0.793421	-0.732139

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	1.334553
F2	C22	1.337928
F3	C22	1.338906
F4	C23	1.331634
O5	C12	1.214331
O6	C14	1.206317
N7	C15	1.437468
N7	C11	1.443710
N7	C12	1.347761
N8	C21	1.403759
N8	H36	1.011614
N8	C14	1.360226
C9	C13	1.507304
C9	C11	1.537655
C9	C10	1.533853
C9	H28	1.089628
C10	H29	1.094265
C10	C14	1.533754
C10	C12	1.524145
C11	H30	1.095243
C11	H31	1.092346
C13	C16	1.389618
C13	C17	1.391597
C15	H32	1.086676
C15	H33	1.090749
C15	H34	1.092741
C16	H43	1.084173
C16	C18	1.390436
C17	H35	1.083402
C17	C19	1.384078
C18	C20	1.386723
C18	C22	1.500193
C19	H37	1.081550
C19	C20	1.386241
C20	H38	1.080582
C21	C24	1.389765
C21	C23	1.389325
C23	C25	1.380442
C24	C26	1.385209
C24	H39	1.082997
C25	H40	1.081631
C25	C27	1.386382
C26	H41	1.081189
C26	C27	1.386184
C27	H42	1.081375

Total SCF energy

	Value	Units
Total Energy	-1393.20069830	Eh
Nuclear Repulsion	2466.56870454	Eh
Electronic Energy	-3859.76940284	Eh
One Electron Energy	-6812.18222999	Eh
Two Electron Energy	2952.41282715	Eh
Potential Energy	-2781.01437263	Eh
Kinetic Energy	1387.81367433	Eh
Virial Ratio	2.00388166
Dispersion correction	-0.021128125	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.48734	-23.21339	0.27395
y	-0.63040	0.41472	-0.21568
z	-13.61517	12.89986	-0.71532
μ [Debye]			2.02267

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1393.2006983	Eh
Final Single Point Energy	-1393.22182642
Nuclear Repulsion	2466.56870454	Eh
Dispersion correction	-0.021128125	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License