flupoxam_CONF260_gas

Title:	flupoxam_CONF260_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371955
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H14ClF5N4O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
flupoxam_CONF260_gas
Cl	1.425572	-4.018893	0.985134
F	4.755055	-0.151964	-1.118155
F	3.427228	1.572246	-1.024242
F	3.701653	1.672464	1.672260
F	5.594406	1.669991	0.643012
F	4.911848	-0.110285	1.653333
O	2.070057	-0.742220	-1.346915
O	-7.097357	-0.631943	-0.116941
N	-3.000579	-0.274951	-0.105904
N	-4.260240	-0.704233	-0.014468
N	-4.210707	1.445107	-0.626278
N	-6.956632	1.558734	-0.702354
C	-1.938071	-1.176781	0.122731
C	0.229541	-2.058039	-0.480809
C	-0.831834	-1.186603	-0.707320
C	1.415918	-1.985215	-1.410225
C	-2.978012	1.035347	-0.463139
C	-2.028113	-2.071018	1.180918
C	0.138555	-2.924776	0.603084
C	2.655390	-0.470277	-0.110132
C	-1.779887	1.861061	-0.621949
C	-0.986986	-2.945802	1.416525
C	3.825080	0.466388	-0.361675
C	-4.955608	0.355187	-0.337685
C	-1.698471	2.721906	-1.712123
C	-0.737099	1.822121	0.301525
C	4.528110	0.937142	0.924945
C	-0.570870	3.505177	-1.897363
C	0.385208	2.610002	0.114297
C	0.476388	3.443095	-0.991354
C	-6.447302	0.354116	-0.368777
H	-0.778198	-0.511638	-1.552111
H	2.113910	-2.805570	-1.217729
H	1.075213	-2.086290	-2.441833
H	-2.909225	-2.085889	1.806906
H	1.943960	-0.005897	0.583637
H	3.037772	-1.377821	0.374401
H	-1.042897	-3.642815	2.240585
H	-2.518615	2.765942	-2.416168
H	-0.804719	1.184431	1.173538
H	-0.509123	4.162106	-2.754285
H	1.190626	2.579180	0.834982
H	1.360540	4.047568	-1.140783
H	-6.354481	2.343216	-0.879192
H	-7.952448	1.679316	-0.741028

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C19	1.731897
F2	C23	1.348879
F3	C23	1.349149
F4	C27	1.334994
F5	C27	1.324213
F6	C27	1.332256
O7	C16	1.406038
O7	C20	1.395063
O8	C31	1.207603
N9	N10	1.333938
N9	C13	1.412266
N9	C17	1.358310
N10	C24	1.307814
N11	C24	1.351329
N11	C17	1.309219
N12	H44	1.004624
N12	H45	1.003835
N12	C31	1.349739
C13	C18	1.388354
C13	C15	1.383055
C14	C19	1.390804
C14	C16	1.508843
C14	C15	1.391842
C15	H32	1.082648
C16	H34	1.091105
C16	H33	1.094180
C17	C21	1.463738
C18	H35	1.080944
C18	C22	1.380110
C19	C22	1.388874
C20	H36	1.096858
C20	H37	1.097554
C20	C23	1.519470
C21	C26	1.393459
C21	C25	1.391460
C22	H38	1.080753
C23	C27	1.539887
C24	C31	1.492018
C25	C28	1.385392
C25	H39	1.081783
C26	H40	1.082418
C26	C29	1.383974
C28	H41	1.081519
C28	C30	1.386166
C29	H42	1.081219
C29	C30	1.387379
C30	H43	1.081407

Total SCF energy

	Value	Units
Total Energy	-2061.54002689	Eh
Nuclear Repulsion	3353.93572728	Eh
Electronic Energy	-5415.47575416	Eh
One Electron Energy	-9504.53739456	Eh
Two Electron Energy	4089.06164040	Eh
Potential Energy	-4116.47303705	Eh
Kinetic Energy	2054.93301016	Eh
Virial Ratio	2.00321520
Dispersion correction	-0.025838562	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.06543	34.95313	0.88770
y	6.77539	-6.01558	0.75981
z	-8.20082	8.14272	-0.05810
μ [Debye]			2.97368

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.54002689	Eh
Final Single Point Energy	-2061.56586545
Nuclear Repulsion	3353.93572728	Eh
Dispersion correction	-0.025838562	Eh

Report data

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