flupoxam_CONF360_gas

Title:	flupoxam_CONF360_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371941
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_CONF360_gas
Cl	1.441290	-4.265172	-1.973654
F	2.767258	-0.422183	3.755704
F	4.864871	-0.073775	3.261970
F	1.985393	1.388615	1.915497
F	4.005396	1.583469	1.177894
F	3.517249	2.183509	3.191149
O	2.326664	-1.263049	1.127034
O	-3.715820	1.271269	3.316570
N	-2.139369	0.094727	-0.296643
N	-2.450194	0.231441	0.992737
N	-3.516611	1.764282	-0.236121
N	-4.682309	2.851552	2.001860
C	-1.288279	-0.957182	-0.707091
C	0.803161	-2.118009	-0.462304
C	-0.061674	-1.102355	-0.080838
C	2.149309	-2.279194	0.184945
C	-2.777540	1.035607	-1.035914
C	-1.687384	-1.823835	-1.710248
C	0.394497	-2.980593	-1.475116
C	3.590974	-1.229996	1.702120
C	-2.649581	1.240635	-2.478903
C	-0.833319	-2.839897	-2.099302
C	3.613434	-0.131177	2.750562
C	-3.282425	1.241022	0.986971
C	-3.774033	1.652263	-3.191134
C	-1.435056	1.090452	-3.145382
C	3.264780	1.285684	2.247656
C	-3.690253	1.888014	-4.552723
C	-1.355709	1.331483	-4.507030
C	-2.482248	1.724069	-5.214914
C	-3.905816	1.771622	2.234209
H	0.215085	-0.416756	0.706555
H	2.221150	-3.270698	0.655246
H	2.931919	-2.242768	-0.587329
H	-2.651994	-1.713460	-2.186027
H	3.842170	-2.172489	2.210863
H	4.378725	-1.041521	0.960541
H	-1.125222	-3.528974	-2.879001
H	-4.711417	1.786871	-2.668400
H	-0.542685	0.806065	-2.603905
H	-4.570267	2.202738	-5.097409
H	-0.406993	1.220655	-5.014651
H	-2.416256	1.910463	-6.278544
H	-4.784228	3.223723	1.074408
H	-5.146191	3.300112	2.770710

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	1.730450
F2	C23	1.345737
F3	C23	1.353118
F4	C27	1.325804
F5	C27	1.334758
F6	C27	1.326653
O7	C20	1.389351
O7	C16	1.396974
O8	C31	1.207459
N9	C17	1.356112
N9	N10	1.333343
N9	C13	1.413978
N10	C24	1.308394
N11	C17	1.310291
N11	C24	1.350777
N12	C31	1.350250
N12	H45	1.003754
N12	H44	1.004523
C13	C18	1.384448
C13	C15	1.384857
C14	C15	1.387447
C14	C19	1.391706
C14	C16	1.502340
C15	H32	1.080106
C16	H33	1.099738
C16	H34	1.100097
C17	C21	1.463088
C18	H35	1.081213
C18	C22	1.383175
C19	C22	1.384534
C20	H37	1.098187
C20	H36	1.100096
C20	C23	1.518927
C21	C25	1.393235
C21	C26	1.393492
C22	H38	1.080724
C23	C27	1.543363
C24	C31	1.491897
C25	C28	1.384385
C25	H39	1.081693
C26	C29	1.385091
C26	H40	1.081850
C28	C30	1.387318
C28	H41	1.081739
C29	C30	1.387196
C29	H42	1.081676
C30	H43	1.081853

Total SCF energy

	Value	Units
Total Energy	-2061.54263469	Eh
Nuclear Repulsion	3275.83784373	Eh
Electronic Energy	-5337.38047842	Eh
One Electron Energy	-9349.25594309	Eh
Two Electron Energy	4011.87546467	Eh
Potential Energy	-4116.47182493	Eh
Kinetic Energy	2054.92919024	Eh
Virial Ratio	2.00321833
Dispersion correction	-0.022246881	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.53047	29.84219	0.31172
y	1.61529	-1.94363	-0.32833
z	-27.71262	24.95313	-2.75948
μ [Debye]			7.10782

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.54263469	Eh
Final Single Point Energy	-2061.56488157
Nuclear Repulsion	3275.83784373	Eh
Dispersion correction	-0.022246881	Eh

Report data

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