flutolanil_CONF42_water

Title:	flutolanil_CONF42_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422426
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_CONF42_water
F	-3.628071	-2.135178	0.232161
F	-1.903756	-1.486672	1.348386
F	-3.874611	-1.191091	2.141960
O	4.842921	0.392911	0.094992
O	-1.319775	-1.337415	-1.536602
N	0.117578	0.204981	-0.661006
C	4.724634	1.497795	1.001172
C	-2.230018	0.608342	-0.535419
C	1.378628	-0.358607	-0.896306
C	3.747798	-0.179712	-0.444049
C	-3.227265	0.186826	0.348490
C	2.452419	0.294082	-0.283307
C	-1.103747	-0.288214	-0.956381
C	4.276581	1.026917	2.372912
C	6.088371	2.154142	1.046880
C	1.597546	-1.486981	-1.679273
C	3.972200	-1.318064	-1.222051
C	-2.317457	1.869578	-1.110524
C	-4.296765	1.025065	0.631446
C	2.901703	-1.946517	-1.825743
C	-3.158089	-1.156403	1.014066
C	-3.394301	2.699040	-0.833018
C	-4.385345	2.274326	0.034756
H	4.006997	2.222037	0.601339
H	2.246458	1.169291	0.318762
H	0.127367	1.062339	-0.126912
H	4.196076	1.880755	3.045842
H	3.303365	0.535916	2.354303
H	5.000198	0.330290	2.799267
H	6.399878	2.496132	0.059718
H	6.846768	1.471303	1.433413
H	6.055540	3.023458	1.703172
H	0.791679	-2.006518	-2.168291
H	4.979153	-1.693522	-1.349197
H	-1.549856	2.202788	-1.796699
H	-5.071721	0.719630	1.320134
H	3.079407	-2.824930	-2.431960
H	-3.454822	3.673705	-1.296942
H	-5.227217	2.914145	0.259322

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	1.338006
F2	C21	1.339477
F3	C21	1.336694
O4	C10	1.348242
O4	C7	1.433849
O5	C13	1.218256
N6	C9	1.401158
N6	C13	1.349860
N6	H26	1.010156
C7	C15	1.514153
C7	H24	1.095169
C7	C14	1.517942
C8	C18	1.388923
C8	C13	1.499836
C8	C11	1.397667
C9	C12	1.398141
C9	C16	1.390752
C10	C17	1.396957
C10	C12	1.388642
C11	C21	1.500680
C11	C19	1.387998
C12	H25	1.082080
C14	H28	1.090219
C14	H27	1.090117
C14	H29	1.091187
C15	H32	1.089728
C15	H31	1.091257
C15	H30	1.090175
C16	C20	1.390486
C16	H33	1.076327
C17	H34	1.082169
C17	C20	1.380348
C18	H35	1.082163
C18	C22	1.387303
C19	C23	1.387277
C19	H36	1.080805
C20	H37	1.081983
C22	H38	1.081138
C22	C23	1.384045
C23	H39	1.080993

Solvation input


CPCM Dielectric	-0.03829495Eh
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	-1162.34466472	Eh
Nuclear Repulsion	1911.09615461	Eh
Electronic Energy	-3073.44081933	Eh
One Electron Energy	-5388.59285704	Eh
Two Electron Energy	2315.15203771	Eh
Potential Energy	-2320.08600165	Eh
Kinetic Energy	1157.74133694	Eh
Virial Ratio	2.00397613
Dispersion correction	-0.016732013	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.69918	-38.46246	0.23672
y	20.69292	-16.97327	3.71965
z	0.84202	0.15193	0.99395
μ [Debye]			9.80481

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1162.34466472	Eh
Final Single Point Energy	-1162.36139673
CPCM Dielectric	-0.03829495	Eh
Nuclear Repulsion	1911.09615461	Eh
Dispersion correction	-0.016732013	Eh

Report data

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