flutriafol_CONF6_water

Title:	flutriafol_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208987
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_CONF6_water
F	-0.022664	0.817230	-1.957798
F	5.611310	-0.276890	-0.158372
O	-0.105147	-0.931367	1.899078
N	-2.046689	-1.553005	-0.291197
N	-2.683717	-1.737592	0.871003
N	-4.115871	-1.030679	-0.698856
C	0.028369	-0.533270	0.551672
C	-0.607854	-1.615708	-0.358107
C	1.528684	-0.443901	0.307402
C	-0.673750	0.800656	0.305311
C	2.199529	0.774483	0.325324
C	2.280000	-1.608178	0.153608
C	-0.682692	1.408695	-0.943576
C	-1.361006	1.458922	1.319803
C	3.576615	0.842125	0.169372
C	3.655405	-1.562545	-0.009573
C	-1.326581	2.599607	-1.205086
C	-2.021059	2.658321	1.089606
C	-2.908306	-1.114279	-1.206433
C	4.280308	-0.331477	-0.000978
C	-2.005611	3.229922	-0.172493
C	-3.917667	-1.415468	0.573861
H	-0.316751	-1.503611	-1.398395
H	-0.291331	-2.606646	-0.035571
H	1.658777	1.700031	0.470225
H	1.806769	-2.580907	0.159850
H	-1.377466	1.036979	2.314598
H	-1.017531	-1.231269	2.042378
H	4.088255	1.795207	0.182183
H	4.227831	-2.471751	-0.135599
H	-1.293685	3.024671	-2.199624
H	-2.544013	3.144409	1.901835
H	-2.623392	-0.893401	-2.223077
H	-2.515948	4.164879	-0.359529
H	-4.707335	-1.467387	1.306546

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	1.346891
F2	C20	1.341387
O3	C7	1.411315
O3	H28	0.971041
N4	C8	1.441754
N4	N5	1.338128
N4	C19	1.331361
N5	C22	1.309462
N6	C22	1.344305
N6	C19	1.312569
C7	C8	1.550532
C7	C10	1.527424
C7	C9	1.522695
C8	H24	1.089116
C8	H23	1.086051
C9	C12	1.394155
C9	C11	1.390976
C10	C14	1.390981
C10	C13	1.389068
C11	C15	1.387538
C11	H25	1.081688
C12	C16	1.385803
C12	H26	1.081752
C13	C17	1.378859
C14	C18	1.388243
C14	H27	1.080705
C15	C20	1.378965
C15	H29	1.081806
C16	C20	1.380618
C16	H30	1.081762
C17	C21	1.387309
C17	H31	1.082066
C18	C21	1.385590
C18	H32	1.081424
C19	H33	1.078670
C21	H34	1.081467
C22	H35	1.078470

Solvation input


CPCM Dielectric	-0.03114118Eh
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	-1056.79230282	Eh
Nuclear Repulsion	1823.64075069	Eh
Electronic Energy	-2880.43305351	Eh
One Electron Energy	-5066.17653749	Eh
Two Electron Energy	2185.74348398	Eh
Potential Energy	-2109.42435776	Eh
Kinetic Energy	1052.63205494	Eh
Virial Ratio	2.00395223
Dispersion correction	-0.019522533	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.83744	9.56996	-0.26748
y	1.48393	-1.20809	0.27584
z	3.84184	-4.48526	-0.64342
μ [Debye]			1.90487

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1056.79230282	Eh
Final Single Point Energy	-1056.81182536
CPCM Dielectric	-0.03114118	Eh
Nuclear Repulsion	1823.64075069	Eh
Dispersion correction	-0.019522533	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License