flutriafol_CONF37_water

Title:	flutriafol_CONF37_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437243
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H13F2N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
flutriafol_CONF37_water
F	0.424925	1.118326	-1.798609
F	5.579972	-0.298476	-0.133631
O	-0.258044	-1.011400	1.775698
N	-2.141598	-1.539744	-0.284437
N	-2.728519	-2.337490	0.611620
N	-4.251794	-1.023832	-0.384797
C	-0.016689	-0.520603	0.476728
C	-0.712434	-1.513701	-0.471266
C	1.489039	-0.468200	0.236911
C	-0.642996	0.856421	0.283106
C	2.223699	0.533070	0.869519
C	2.173851	-1.415196	-0.515633
C	-0.404501	1.608240	-0.860112
C	-1.535832	1.387918	1.207852
C	3.602496	0.599148	0.754755
C	3.554923	-1.363543	-0.648383
C	-0.992601	2.833666	-1.094461
C	-2.142133	2.619348	1.001270
C	-3.059564	-0.759848	-0.857753
C	4.244963	-0.355524	-0.008854
C	-1.870650	3.343491	-0.148849
C	-3.984826	-1.993363	0.510306
H	-0.512477	-1.258098	-1.509952
H	-0.343922	-2.524026	-0.303974
H	1.722720	1.291505	1.459508
H	1.651576	-2.213757	-1.024209
H	-1.770563	0.830507	2.104009
H	0.208655	-0.458265	2.413678
H	4.163326	1.382109	1.247481
H	4.079827	-2.100043	-1.241983
H	-0.767653	3.376702	-2.002958
H	-2.830099	3.007496	1.739792
H	-2.823734	-0.038706	-1.624653
H	-2.340117	4.302910	-0.318205
H	-4.748040	-2.470130	1.104967

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	1.344894
F2	C20	1.342041
O3	H28	0.964772
O3	C7	1.409417
N4	N5	1.335587
N4	C8	1.441559
N4	C19	1.334013
N5	C22	1.306520
N6	C19	1.309499
N6	C22	1.346281
C7	C9	1.525606
C7	C8	1.539155
C7	C10	1.525105
C8	H23	1.088202
C8	H24	1.088368
C9	C12	1.389997
C9	C11	1.393722
C10	C14	1.390971
C10	C13	1.388906
C11	C15	1.385142
C11	H25	1.083647
C12	C16	1.388399
C12	H26	1.081259
C13	C17	1.379293
C14	H27	1.081158
C14	C18	1.388055
C15	H29	1.081821
C15	C20	1.381036
C16	H30	1.081812
C16	C20	1.378860
C17	H31	1.082061
C17	C21	1.387470
C18	H32	1.081375
C18	C21	1.385951
C19	H33	1.078794
C21	H34	1.081465
C22	H35	1.078621

Solvation input


CPCM Dielectric	-0.03718695Eh
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	-1056.78998642	Eh
Nuclear Repulsion	1814.29436934	Eh
Electronic Energy	-2871.08435576	Eh
One Electron Energy	-5047.26024449	Eh
Two Electron Energy	2176.17588873	Eh
Potential Energy	-2109.43734012	Eh
Kinetic Energy	1052.64735370	Eh
Virial Ratio	2.00393544
Dispersion correction	-0.019310121	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.69551	10.55011	0.85460
y	2.17961	-0.80936	1.37025
z	3.67199	-3.87943	-0.20744
μ [Debye]			4.13849

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1056.78998642	Eh
Final Single Point Energy	-1056.80929654
CPCM Dielectric	-0.03718695	Eh
Nuclear Repulsion	1814.29436934	Eh
Dispersion correction	-0.019310121	Eh

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