flutriafol_CONF3_gas

Title:	flutriafol_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209022
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C16H13F2N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
flutriafol_CONF3_gas
F	-0.886281	1.004505	-1.905047
F	5.595739	-0.399261	-0.187029
O	-0.246640	-1.087282	1.741731
N	-1.971072	-1.518340	-0.624681
N	-2.654369	-1.748609	0.502297
N	-4.063991	-1.483670	-1.210421
C	0.002112	-0.503352	0.492716
C	-0.528051	-1.458797	-0.603189
C	1.516411	-0.432379	0.327803
C	-0.632185	0.892932	0.451331
C	2.328851	-1.328757	1.016856
C	2.119668	0.472221	-0.540395
C	-1.047886	1.566144	-0.687741
C	-0.793865	1.577081	1.656696
C	3.705109	-1.323653	0.848290
C	3.493195	0.489040	-0.721621
C	-1.614815	2.826069	-0.663299
C	-1.348768	2.843609	1.713252
C	-2.831241	-1.359580	-1.636547
C	4.268801	-0.412913	-0.021408
C	-1.768895	3.470748	0.550509
C	-3.904210	-1.714018	0.104547
H	-0.182794	-1.183447	-1.594729
H	-0.131356	-2.452510	-0.384470
H	1.889120	-2.036763	1.703824
H	1.529959	1.194336	-1.086518
H	-0.474634	1.095677	2.569736
H	-1.181741	-1.352790	1.761109
H	4.332127	-2.017444	1.391998
H	3.954685	1.200052	-1.393358
H	-1.925843	3.286535	-1.591404
H	-1.455234	3.338525	2.668844
H	-2.521941	-1.161841	-2.650564
H	-2.212183	4.456644	0.583751
H	-4.724618	-1.862603	0.788567

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	C13	1.350329
F2	C20	1.337304
O3	C7	1.401032
O3	H28	0.972257
N4	C8	1.444409
N4	N5	1.337908
N4	C19	1.337523
N5	C22	1.312061
N6	C22	1.344519
N6	C19	1.310212
C7	C8	1.547564
C7	C10	1.534162
C7	C9	1.524905
C8	H24	1.092095
C8	H23	1.085436
C9	C11	1.392245
C9	C12	1.391398
C10	C14	1.395387
C10	C13	1.386905
C11	C15	1.386552
C11	H25	1.080074
C12	C16	1.385533
C12	H26	1.080489
C13	C17	1.381817
C14	C18	1.383911
C14	H27	1.080417
C15	C20	1.379699
C15	H29	1.081719
C16	C20	1.380356
C16	H30	1.081546
C17	C21	1.382997
C17	H31	1.081733
C18	C21	1.386283
C18	H32	1.081403
C19	H33	1.078424
C21	H34	1.081481
C22	H35	1.078439

Total SCF energy

	Value	Units
Total Energy	-1056.77727465	Eh
Nuclear Repulsion	1807.46925069	Eh
Electronic Energy	-2864.24652534	Eh
One Electron Energy	-5033.40842408	Eh
Two Electron Energy	2169.16189874	Eh
Potential Energy	-2109.39135786	Eh
Kinetic Energy	1052.61408321	Eh
Virial Ratio	2.00395510
Dispersion correction	-0.018603751	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.19959	7.14638	-0.05321
y	1.83605	-1.41135	0.42471
z	4.56218	-4.69684	-0.13466
μ [Debye]			1.14053

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1056.77727465	Eh
Final Single Point Energy	-1056.7958784
Nuclear Repulsion	1807.46925069	Eh
Dispersion correction	-0.018603751	Eh

Report data

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