flutriafol_CONF1_water

Title:	flutriafol_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209001
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_CONF1_water
F	0.144721	0.951730	-1.873259
F	5.566190	-0.116477	-0.144548
O	-0.146251	-1.131987	1.784598
N	-2.104475	-1.554033	-0.391775
N	-2.710144	-1.827665	0.769816
N	-4.173933	-0.958766	-0.684804
C	-0.003807	-0.638042	0.471399
C	-0.668828	-1.623464	-0.514830
C	1.495543	-0.516957	0.247642
C	-0.660075	0.735444	0.327864
C	2.201420	-1.307658	-0.649421
C	2.199325	0.406595	1.018557
C	-0.559030	1.467097	-0.848088
C	-1.395683	1.310047	1.358842
C	3.577635	-1.179407	-0.789286
C	3.570844	0.549231	0.895128
C	-1.142749	2.704025	-1.023750
C	-1.996831	2.553135	1.212893
C	-2.985022	-1.022990	-1.237113
C	4.237231	-0.250622	-0.013521
C	-1.871149	3.251437	0.022657
C	-3.945385	-1.457515	0.541526
H	-0.426439	-1.403374	-1.550886
H	-0.340439	-2.641645	-0.305473
H	1.702289	-2.042511	-1.265845
H	1.676654	1.039441	1.724641
H	-1.495254	0.790638	2.301387
H	-1.066361	-1.418650	1.908182
H	4.120317	-1.795634	-1.493505
H	4.109355	1.272023	1.493398
H	-1.026654	3.228790	-1.962905
H	-2.558757	2.974455	2.035212
H	-2.726682	-0.718743	-2.239084
H	-2.334641	4.221108	-0.097609
H	-4.711684	-1.556394	1.293784

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	1.346048
F2	C20	1.342123
O3	C7	1.410235
O3	H28	0.971623
N4	C8	1.442583
N4	N5	1.338284
N4	C19	1.331152
N5	C22	1.309560
N6	C22	1.343455
N6	C19	1.312509
C7	C8	1.544654
C7	C10	1.528971
C7	C9	1.520782
C8	H24	1.090120
C8	H23	1.086556
C9	C12	1.393760
C9	C11	1.388594
C10	C14	1.390756
C10	C13	1.388665
C11	C15	1.389237
C11	H25	1.081258
C12	C16	1.384429
C12	H26	1.082697
C13	C17	1.378976
C14	C18	1.388506
C14	H27	1.080783
C15	C20	1.378231
C15	H29	1.081741
C16	C20	1.381839
C16	H30	1.081827
C17	C21	1.387514
C17	H31	1.082067
C18	C21	1.385671
C18	H32	1.081425
C19	H33	1.078541
C21	H34	1.081458
C22	H35	1.078371

Solvation input


CPCM Dielectric	-0.03159969Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
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	-1056.79276737	Eh
Nuclear Repulsion	1825.24511525	Eh
Electronic Energy	-2882.03788261	Eh
One Electron Energy	-5069.40074317	Eh
Two Electron Energy	2187.36286056	Eh
Potential Energy	-2109.43421847	Eh
Kinetic Energy	1052.64145110	Eh
Virial Ratio	2.00394371
Dispersion correction	-0.019485032	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.10040	9.73791	-0.36249
y	1.05767	-0.74024	0.31743
z	3.62056	-4.33620	-0.71564
μ [Debye]			2.19288

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1056.79276737	Eh
Final Single Point Energy	-1056.8122524
CPCM Dielectric	-0.03159969	Eh
Nuclear Repulsion	1825.24511525	Eh
Dispersion correction	-0.019485032	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License