flutolanil_CONF9_water

Title:	flutolanil_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422420
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H16F3NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
flutolanil_CONF9_water
F	-2.243248	0.580366	-2.512813
F	-1.668609	-1.220035	-1.480049
F	-3.648263	-1.022854	-2.284810
O	4.561538	-0.009055	0.028776
O	-0.199648	1.156321	-0.422435
N	-0.132303	-0.332015	1.308445
C	4.331969	0.918880	-1.039990
C	-2.235174	0.580124	0.643837
C	1.225469	-0.660171	1.412243
C	3.537265	-0.498357	0.758257
C	-3.144529	0.232907	-0.359494
C	2.211648	-0.098664	0.601203
C	-0.751486	0.495284	0.439622
C	5.664953	1.583521	-1.313256
C	3.791714	0.211142	-2.269792
C	1.563535	-1.606092	2.377208
C	3.878222	-1.447456	1.721717
C	-2.707373	1.098170	1.842767
C	-4.504042	0.417161	-0.151235
C	2.887289	-1.987138	2.521378
C	-2.675529	-0.354299	-1.658473
C	-4.067062	1.290324	2.041895
C	-4.963899	0.952100	1.043642
H	3.625060	1.686756	-0.708871
H	1.939079	0.635935	-0.136304
H	-0.735486	-0.831963	1.946202
H	5.550020	2.326549	-2.101807
H	6.044704	2.095173	-0.428757
H	6.411249	0.858929	-1.642656
H	2.842827	-0.292917	-2.085478
H	4.503776	-0.530721	-2.634769
H	3.624541	0.936031	-3.066690
H	0.798190	-2.043292	3.006072
H	4.910023	-1.751752	1.838589
H	-2.009003	1.372281	2.622820
H	-5.222377	0.143703	-0.911141
H	3.148817	-2.722288	3.270636
H	-4.419271	1.704751	2.976360
H	-6.025532	1.094155	1.189885

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	C21	1.338044
F2	C21	1.339859
F3	C21	1.336217
O4	C7	1.433885
O4	C10	1.349331
O5	C13	1.218457
N6	C9	1.400716
N6	C13	1.350061
N6	H26	1.010204
C7	C14	1.514354
C7	H24	1.094986
C7	C15	1.518282
C8	C13	1.500077
C8	C18	1.388804
C8	C11	1.397912
C9	C12	1.394857
C9	C16	1.392915
C10	C17	1.394739
C10	C12	1.393442
C11	C19	1.387659
C11	C21	1.500706
C12	H25	1.076033
C14	H28	1.090109
C14	H27	1.089547
C14	H29	1.091098
C15	H32	1.090164
C15	H31	1.091147
C15	H30	1.090153
C16	C20	1.385029
C16	H33	1.082759
C17	H34	1.082067
C17	C20	1.382990
C18	H35	1.082285
C18	C22	1.387562
C19	H36	1.080852
C19	C23	1.387573
C20	H37	1.081772
C22	H38	1.081215
C22	C23	1.383915
C23	H39	1.081032

Solvation input


CPCM Dielectric	-0.03363615Eh
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	-1162.34439662	Eh
Nuclear Repulsion	1934.69282407	Eh
Electronic Energy	-3097.03722069	Eh
One Electron Energy	-5436.31989890	Eh
Two Electron Energy	2339.28267821	Eh
Potential Energy	-2320.08464682	Eh
Kinetic Energy	1157.74025020	Eh
Virial Ratio	2.00397684
Dispersion correction	-0.017038912	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.58424	-32.18407	-1.59983
y	5.93301	-6.07633	-0.14333
z	8.78254	-6.67876	2.10377
μ [Debye]			6.72778

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1162.34439662	Eh
Final Single Point Energy	-1162.36143554
CPCM Dielectric	-0.03363615	Eh
Nuclear Repulsion	1934.69282407	Eh
Dispersion correction	-0.017038912	Eh

Report data

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