fluxapyroxad_CONF1_gas

Title:	fluxapyroxad_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422419
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H12F5N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
fluxapyroxad_CONF1_gas
F	1.204424	0.610032	-2.526612
F	0.305665	1.618199	-0.817870
F	-1.835697	2.198836	2.565173
F	-3.761677	1.909331	-1.674775
F	-3.175847	3.348943	0.528611
O	2.612941	-2.417581	0.591264
N	0.688106	-1.342344	0.016007
N	4.482690	1.214188	0.197874
N	3.611004	1.853810	-0.566454
C	-1.609417	-2.009748	0.180413
C	-0.255384	-2.372058	0.093770
C	2.787003	-0.158935	0.028773
C	-2.020381	-0.588718	0.270863
C	2.577529	1.047394	-0.682262
C	2.030574	-1.416106	0.231496
C	4.041290	0.006200	0.571822
C	-2.584946	-2.998733	0.178950
C	0.085376	-3.723540	0.038321
C	-2.715564	0.005729	-0.776940
C	-1.720403	0.156553	1.409032
C	-2.245209	-4.339234	0.119208
C	1.460012	1.506169	-1.544530
C	-0.906660	-4.689604	0.054808
C	5.735863	1.837943	0.548640
C	-2.112358	1.476530	1.483144
C	-3.100463	1.327542	-0.678283
C	-2.804470	2.077344	0.445766
H	0.302844	-0.426346	-0.147878
H	4.618307	-0.663931	1.187793
H	-3.624278	-2.702828	0.245881
H	1.118569	-4.022169	-0.020896
H	-2.944594	-0.552000	-1.675014
H	-1.191848	-0.290721	2.240558
H	1.677363	2.479606	-1.987580
H	-3.015372	-5.098158	0.129202
H	-0.620572	-5.732164	0.010960
H	5.772821	2.064004	1.613214
H	6.570154	1.188235	0.291271
H	5.818865	2.762382	-0.013367

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	C22	1.353836
F2	C22	1.368613
F3	C25	1.330058
F4	C26	1.329917
F5	C27	1.327309
O6	C15	1.213069
N7	H28	1.007143
N7	C15	1.361652
N7	C11	1.398761
N8	C24	1.443104
N8	N9	1.324066
N8	C16	1.339368
N9	C14	1.315974
C10	C13	1.482025
C10	C17	1.389155
C10	C11	1.404344
C11	C18	1.394882
C12	C14	1.415867
C12	C16	1.376738
C12	C15	1.481135
C13	C19	1.390877
C13	C20	1.393142
C14	C22	1.484192
C16	H29	1.077703
C17	H30	1.082705
C17	C21	1.384172
C18	H31	1.077114
C18	C23	1.384806
C19	H32	1.081690
C19	C26	1.380243
C20	H33	1.082063
C20	C25	1.378935
C21	H35	1.081303
C21	C23	1.385143
C22	H34	1.091382
C23	H36	1.081989
C24	H39	1.085048
C24	H37	1.088939
C24	H38	1.088302
C25	C27	1.384251
C26	C27	1.383221

Total SCF energy

	Value	Units
Total Energy	-1431.98875428	Eh
Nuclear Repulsion	2529.21463827	Eh
Electronic Energy	-3961.20339255	Eh
One Electron Energy	-6993.73822926	Eh
Two Electron Energy	3032.53483671	Eh
Potential Energy	-2858.69338248	Eh
Kinetic Energy	1426.70462820	Eh
Virial Ratio	2.00370373
Dispersion correction	-0.019980969	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.38432	-18.98610	1.39822
y	-19.38441	19.52665	0.14225
z	3.66209	-3.38549	0.27660
μ [Debye]			3.64086

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1431.98875428	Eh
Final Single Point Energy	-1432.00873525
Nuclear Repulsion	2529.21463827	Eh
Dispersion correction	-0.019980969	Eh

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