flutriafol_CONF5_gas

Title:	flutriafol_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209020
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_CONF5_gas
F	-0.088627	0.867905	-1.988850
F	5.578030	-0.135923	-0.098714
O	-0.187762	-1.059271	1.797124
N	-2.103992	-1.558161	-0.369809
N	-2.710003	-1.778259	0.801718
N	-4.215454	-1.211545	-0.750685
C	-0.006642	-0.599626	0.486103
C	-0.667404	-1.607096	-0.480578
C	1.499921	-0.507415	0.277923
C	-0.619992	0.794055	0.309487
C	2.152721	-0.947049	-0.865222
C	2.264276	0.064262	1.294083
C	-0.624679	1.463593	-0.906707
C	-1.185072	1.467680	1.387427
C	3.529492	-0.828782	-1.001324
C	3.635596	0.194970	1.174576
C	-1.160297	2.723118	-1.076118
C	-1.730351	2.735358	1.249359
C	-3.018263	-1.210061	-1.281849
C	4.251829	-0.256650	0.022560
C	-1.721022	3.365085	0.016311
C	-3.974813	-1.559981	0.525335
H	-0.428561	-1.413123	-1.521429
H	-0.316620	-2.611208	-0.235021
H	1.610290	-1.399392	-1.683045
H	1.784527	0.414978	2.197204
H	-1.187407	0.993919	2.358441
H	-1.112530	-1.338768	1.900097
H	4.029906	-1.176871	-1.894579
H	4.222070	0.639961	1.966964
H	-1.133688	3.188862	-2.052133
H	-2.162053	3.228398	2.109570
H	-2.768036	-0.971838	-2.304236
H	-2.146286	4.352414	-0.101230
H	-4.746397	-1.657195	1.272505

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	1.346562
F2	C20	1.337195
O3	C7	1.401019
O3	H28	0.971554
N4	C8	1.441683
N4	C19	1.337491
N4	N5	1.337224
N5	C22	1.312927
N6	C22	1.344449
N6	C19	1.309734
C7	C8	1.544692
C7	C10	1.532886
C7	C9	1.523671
C8	H24	1.091599
C8	H23	1.085377
C9	C12	1.394143
C9	C11	1.387878
C10	C14	1.391057
C10	C13	1.388319
C11	C15	1.388528
C11	H25	1.080592
C12	C16	1.382709
C12	H26	1.081105
C13	C17	1.379127
C14	C18	1.386867
C14	H27	1.080427
C15	C20	1.377477
C15	H29	1.081427
C16	C20	1.382333
C16	H30	1.081595
C17	C21	1.385617
C17	H31	1.081772
C18	C21	1.384576
C18	H32	1.081396
C19	H33	1.079184
C21	H34	1.081427
C22	H35	1.078450

Total SCF energy

	Value	Units
Total Energy	-1056.77568193	Eh
Nuclear Repulsion	1815.39680468	Eh
Electronic Energy	-2872.17248662	Eh
One Electron Energy	-5049.20029409	Eh
Two Electron Energy	2177.02780747	Eh
Potential Energy	-2109.39954973	Eh
Kinetic Energy	1052.62386780	Eh
Virial Ratio	2.00394425
Dispersion correction	-0.018932111	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.29135	9.02666	-0.26469
y	1.42381	-1.09135	0.33245
z	3.83922	-4.13931	-0.30010
μ [Debye]			1.32233

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1056.77568193	Eh
Final Single Point Energy	-1056.79461404
Nuclear Repulsion	1815.39680468	Eh
Dispersion correction	-0.018932111	Eh

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