flutolanil_CONF4_gas

Title:	flutolanil_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422466
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_gas
F	-3.745176	-1.395350	-1.871428
F	-1.694093	-0.762078	-1.808591
F	-2.459670	-2.103783	-0.305055
O	4.545286	-0.077962	-0.250743
O	-0.043084	1.702138	-0.255896
N	-0.206811	-0.330117	0.775424
C	4.468896	1.197903	-0.876434
C	-2.191833	0.969953	0.398416
C	1.110302	-0.808634	0.793754
C	3.456453	-0.657850	0.282398
C	-3.150034	0.144517	-0.194378
C	2.175865	-0.114015	0.224024
C	-0.700210	0.816763	0.241511
C	4.409585	2.312888	0.156241
C	5.698728	1.309679	-1.756948
C	1.323755	-2.032893	1.419989
C	3.672563	-1.884596	0.910039
C	-2.612105	2.063030	1.148022
C	-4.501547	0.405356	0.002297
C	2.604606	-2.557089	1.469357
C	-2.758845	-1.026481	-1.052628
C	-3.958361	2.311534	1.350012
C	-4.905364	1.477472	0.778965
H	3.580993	1.242141	-1.518697
H	1.989587	0.832458	-0.253033
H	-0.875763	-0.938319	1.218246
H	3.540058	2.230995	0.807708
H	5.303971	2.304663	0.780739
H	4.354703	3.281227	-0.341981
H	5.692334	2.260638	-2.289267
H	5.728193	0.509899	-2.496234
H	6.612327	1.262257	-1.163010
H	0.497545	-2.577173	1.861416
H	4.672576	-2.294833	0.945729
H	-1.869957	2.722949	1.577042
H	-5.250813	-0.220766	-0.460778
H	2.769563	-3.510462	1.953507
H	-4.266136	3.160614	1.945212
H	-5.960112	1.666580	0.924378

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	1.333922
F2	C21	1.332323
F3	C21	1.344972
O4	C10	1.343900
O4	C7	1.423080
O5	C13	1.209594
N6	C9	1.401464
N6	H26	1.006726
N6	C13	1.357880
C7	C14	1.520897
C7	C15	1.516669
C7	H24	1.096736
C8	C13	1.507656
C8	C18	1.390451
C8	C11	1.396746
C9	C12	1.393740
C9	C16	1.391597
C10	C17	1.394827
C10	C12	1.392505
C11	C19	1.390434
C11	C21	1.503615
C12	H25	1.076148
C14	H28	1.090867
C14	H29	1.090375
C14	H27	1.089584
C15	H32	1.090722
C15	H30	1.089829
C15	H31	1.089523
C16	C20	1.384846
C16	H33	1.083384
C17	H34	1.081478
C17	C20	1.380440
C18	H35	1.081820
C18	C22	1.383821
C19	C23	1.384093
C19	H36	1.080679
C20	H37	1.081911
C22	H38	1.081631
C22	C23	1.385124
C23	H39	1.081388

Total SCF energy

	Value	Units
Total Energy	-1162.33386780	Eh
Nuclear Repulsion	1941.86969838	Eh
Electronic Energy	-3104.20356618	Eh
One Electron Energy	-5449.31598144	Eh
Two Electron Energy	2345.11241526	Eh
Potential Energy	-2320.09208697	Eh
Kinetic Energy	1157.75821917	Eh
Virial Ratio	2.00395216
Dispersion correction	-0.017486771	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.43224	-33.43020	-0.99795
y	15.18034	-14.81382	0.36652
z	7.18580	-6.32652	0.85928
μ [Debye]			3.47456

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1162.3338678	Eh
Final Single Point Energy	-1162.35135457
Nuclear Repulsion	1941.86969838	Eh
Dispersion correction	-0.017486771	Eh

Report data

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