flutriafol_CONF17_water

Title:	flutriafol_CONF17_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208997
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_CONF17_water
F	0.290281	1.056144	-1.780046
F	5.579470	-0.174226	-0.181076
O	-0.216306	-1.036086	1.806518
N	-2.109317	-1.547558	-0.359839
N	-2.847421	-0.813118	-1.198743
N	-4.114243	-1.593555	0.480019
C	0.003628	-0.607929	0.480557
C	-0.676031	-1.604254	-0.484542
C	1.504414	-0.504077	0.237627
C	-0.665508	0.750065	0.347538
C	2.190008	-1.298448	-0.672530
C	2.231276	0.397143	1.014221
C	-0.498306	1.520194	-0.794470
C	-1.516390	1.253670	1.326213
C	3.567251	-1.195161	-0.820255
C	3.603493	0.518400	0.879157
C	-1.108322	2.743136	-0.976960
C	-2.150929	2.478133	1.166915
C	-2.874952	-1.991053	0.638789
C	4.249051	-0.285209	-0.041593
C	-1.945242	3.225804	0.018588
C	-4.034220	-0.874682	-0.655525
H	-0.438189	-1.397841	-1.524326
H	-0.342249	-2.619141	-0.265725
H	1.673099	-2.016035	-1.294284
H	1.724341	1.026936	1.734481
H	-1.694193	0.686817	2.228140
H	0.275572	-1.854259	1.945472
H	4.092951	-1.815505	-1.533626
H	4.160649	1.225139	1.479654
H	-0.934169	3.303938	-1.885838
H	-2.805693	2.844341	1.945918
H	-2.504537	-2.614561	1.435695
H	-2.433245	4.182374	-0.109465
H	-4.884214	-0.385726	-1.104880

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	1.344832
F2	C20	1.342307
O3	C7	1.410625
O3	H28	0.964707
N4	C8	1.439817
N4	N5	1.337146
N4	C19	1.334220
N5	C22	1.306663
N6	C22	1.346344
N6	C19	1.311127
C7	C8	1.544673
C7	C9	1.523863
C7	C10	1.519732
C8	H24	1.090544
C8	H23	1.086428
C9	C12	1.394139
C9	C11	1.389047
C10	C14	1.391195
C10	C13	1.387529
C11	C15	1.388989
C11	H25	1.081066
C12	C16	1.384169
C12	H26	1.082773
C13	C17	1.378771
C14	C18	1.388281
C14	H27	1.080004
C15	C20	1.378107
C15	H29	1.081705
C16	C20	1.382141
C16	H30	1.081896
C17	C21	1.387270
C17	H31	1.082075
C18	C21	1.385631
C18	H32	1.081513
C19	H33	1.077510
C21	H34	1.081467
C22	H35	1.078651

Solvation input


CPCM Dielectric	-0.03694184Eh
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	-1056.79086316	Eh
Nuclear Repulsion	1824.02675447	Eh
Electronic Energy	-2880.81761762	Eh
One Electron Energy	-5067.25795446	Eh
Two Electron Energy	2186.44033683	Eh
Potential Energy	-2109.44066921	Eh
Kinetic Energy	1052.64980605	Eh
Virial Ratio	2.00393394
Dispersion correction	-0.019660972	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.32764	10.28897	0.96134
y	-0.31316	-0.37997	-0.69314
z	4.71430	-4.30222	0.41208
μ [Debye]			3.18934

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1056.79086316	Eh
Final Single Point Energy	-1056.81052413
CPCM Dielectric	-0.03694184	Eh
Nuclear Repulsion	1824.02675447	Eh
Dispersion correction	-0.019660972	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License