flutolanil_CONF4_water

Title:	flutolanil_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422428
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_CONF4_water
F	-3.725577	-1.382786	-1.904880
F	-1.682616	-0.725640	-1.824205
F	-2.434972	-2.098199	-0.347223
O	4.544998	-0.094704	-0.272073
O	-0.066449	1.643818	-0.370809
N	-0.205450	-0.300480	0.815742
C	4.473386	1.198588	-0.886488
C	-2.198097	0.963621	0.397051
C	1.109655	-0.786645	0.816413
C	3.452714	-0.666260	0.275645
C	-3.155251	0.142725	-0.204828
C	2.176982	-0.106732	0.230496
C	-0.715639	0.798284	0.220180
C	4.421915	2.297293	0.160311
C	5.701651	1.316634	-1.765003
C	1.316353	-2.011524	1.446486
C	3.661625	-1.894837	0.901697
C	-2.613873	2.047604	1.160546
C	-4.506733	0.398129	-0.007615
C	2.590984	-2.552165	1.479720
C	-2.752362	-1.013953	-1.070798
C	-3.962955	2.295066	1.358862
C	-4.909220	1.466949	0.777606
H	3.586283	1.247506	-1.526736
H	2.005330	0.841621	-0.247816
H	-0.857992	-0.866182	1.338201
H	3.561655	2.210638	0.824339
H	5.324628	2.291030	0.773212
H	4.356076	3.268522	-0.330299
H	5.688219	2.273147	-2.286607
H	5.732093	0.528840	-2.517883
H	6.618512	1.270235	-1.175160
H	0.488844	-2.538875	1.904454
H	4.654325	-2.324840	0.928700
H	-1.876634	2.697090	1.613660
H	-5.259929	-0.225773	-0.467807
H	2.750331	-3.505481	1.965468
H	-4.270823	3.137288	1.963019
H	-5.963971	1.653653	0.923742

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	1.333746
F2	C21	1.339815
F3	C21	1.341599
O4	C10	1.348983
O4	C7	1.433610
O5	C13	1.218870
N6	C9	1.402091
N6	H26	1.009353
N6	C13	1.349915
C7	C14	1.518417
C7	C15	1.514714
C7	H24	1.095108
C8	C13	1.502099
C8	C18	1.389537
C8	C11	1.397237
C9	C12	1.394549
C9	C16	1.392855
C10	C17	1.394628
C10	C12	1.393773
C11	C19	1.389470
C11	C21	1.500043
C12	H25	1.075928
C14	H28	1.091136
C14	H29	1.090100
C14	H27	1.090179
C15	H32	1.091193
C15	H30	1.089573
C15	H31	1.090126
C16	C20	1.384948
C16	H33	1.082869
C17	H34	1.082167
C17	C20	1.382918
C18	H35	1.081973
C18	C22	1.385853
C19	C23	1.385981
C19	H36	1.080895
C20	H37	1.081737
C22	H38	1.081261
C22	C23	1.385299
C23	H39	1.081071

Solvation input


CPCM Dielectric	-0.03067270Eh
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	-1162.34309069	Eh
Nuclear Repulsion	1941.80817006	Eh
Electronic Energy	-3104.15126075	Eh
One Electron Energy	-5450.20081153	Eh
Two Electron Energy	2346.04955078	Eh
Potential Energy	-2320.07869452	Eh
Kinetic Energy	1157.73560383	Eh
Virial Ratio	2.00397974
Dispersion correction	-0.017503237	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.39313	-33.98946	-1.59633
y	15.15812	-14.85051	0.30760
z	7.56990	-6.00770	1.56220
μ [Debye]			5.73082

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1162.34309069	Eh
Final Single Point Energy	-1162.36059393
CPCM Dielectric	-0.0306727	Eh
Nuclear Repulsion	1941.80817006	Eh
Dispersion correction	-0.017503237	Eh

Report data

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