flupoxam_CONF56_gas

Title:	flupoxam_CONF56_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371927
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_CONF56_gas
Cl	1.771395	-3.663238	0.534364
F	3.680507	2.026668	-0.269877
F	4.765145	0.879669	1.237383
F	4.462116	-1.386534	-0.282648
F	5.316914	0.252271	-1.377758
F	3.252060	-0.289232	-1.690325
O	2.563910	-0.719318	1.646191
O	-6.976803	-0.516172	0.215240
N	-2.891179	-0.101320	0.022615
N	-4.138455	-0.563152	0.110876
N	-4.138549	1.663751	-0.104366
N	-6.884693	1.742963	0.000136
C	-1.791684	-0.975829	0.167566
C	0.304594	-1.503588	1.242136
C	-0.808628	-0.688487	1.100729
C	1.371067	-1.153450	2.246104
C	-2.897595	1.247483	-0.121965
C	-1.699525	-2.109993	-0.620795
C	0.402306	-2.623833	0.418629
C	2.451510	0.501498	0.985916
C	-1.712770	2.087537	-0.304012
C	-0.596793	-2.936422	-0.490540
C	3.779356	0.810486	0.323040
C	-4.857900	0.527658	0.034113
C	-0.665963	1.697968	-1.138148
C	-1.651177	3.320045	0.340458
C	4.217330	-0.182890	-0.772215
C	0.436699	2.519612	-1.303096
C	-0.543224	4.136113	0.177598
C	0.505628	3.735635	-0.637532
C	-6.348682	0.507750	0.092883
H	-0.907366	0.185203	1.733263
H	0.978820	-0.391455	2.933736
H	1.635785	-2.025683	2.844329
H	-2.482585	-2.346288	-1.328134
H	1.663964	0.503306	0.222734
H	2.223198	1.328299	1.676550
H	-0.509145	-3.822964	-1.102595
H	-0.714210	0.759384	-1.674925
H	-2.473622	3.631695	0.970580
H	1.241676	2.210717	-1.956348
H	-0.500147	5.088699	0.688455
H	1.370580	4.372840	-0.763246
H	-6.301775	2.551344	-0.125407
H	-7.882858	1.848770	0.015132

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	1.722835
F2	C23	1.356621
F3	C23	1.346324
F4	C27	1.322254
F5	C27	1.328583
F6	C27	1.336406
O7	C20	1.392476
O7	C16	1.404009
O8	C31	1.207445
N9	C13	1.412326
N9	N10	1.332958
N9	C17	1.356545
N10	C24	1.308954
N11	C17	1.309028
N11	C24	1.351795
N12	H45	1.003869
N12	H44	1.004507
N12	C31	1.349689
C13	C15	1.385553
C13	C18	1.384317
C14	C16	1.505959
C14	C19	1.393793
C14	C15	1.386957
C15	H32	1.083136
C16	H34	1.090293
C16	H33	1.098787
C17	C21	1.463777
C18	H35	1.081363
C18	C22	1.384185
C19	C22	1.386542
C20	H36	1.096667
C20	C23	1.515933
C20	H37	1.101227
C21	C25	1.394042
C21	C26	1.392197
C22	H38	1.080856
C23	C27	1.542142
C24	C31	1.492073
C25	H39	1.082311
C25	C28	1.384980
C26	C29	1.385659
C26	H40	1.081940
C28	H41	1.081731
C28	C30	1.387962
C29	C30	1.387411
C29	H42	1.081781
C30	H43	1.081654

Total SCF energy

	Value	Units
Total Energy	-2061.54072801	Eh
Nuclear Repulsion	3407.08693050	Eh
Electronic Energy	-5468.62765852	Eh
One Electron Energy	-9610.94777480	Eh
Two Electron Energy	4142.32011628	Eh
Potential Energy	-4116.48733516	Eh
Kinetic Energy	2054.94660715	Eh
Virial Ratio	2.00320890
Dispersion correction	-0.026674930	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.52309	35.00247	0.47938
y	15.97914	-14.48621	1.49293
z	4.94430	-4.81652	0.12778
μ [Debye]			3.99876

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.54072801	Eh
Final Single Point Energy	-2061.56740294
Nuclear Repulsion	3407.0869305	Eh
Dispersion correction	-0.026674930	Eh

Report data

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