flupoxam_CONF18_gas

Title:	flupoxam_CONF18_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371974
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_CONF18_gas
Cl	1.087740	-4.884664	-0.429137
F	3.347073	2.100590	-0.401184
F	1.828061	1.927487	1.158426
F	4.457677	2.538166	1.903485
F	5.031719	0.554137	1.284890
F	3.559106	0.821890	2.838061
O	2.131921	-0.859054	1.082680
O	-6.474734	0.241137	1.259570
N	-2.671532	-0.362168	-0.187585
N	-3.881675	-0.496289	0.355376
N	-3.524903	1.627116	-0.251383
N	-5.992657	2.385854	0.686878
C	-1.778200	-1.455360	-0.229166
C	0.426699	-2.335004	0.176588
C	-0.488007	-1.295226	0.250024
C	1.829782	-2.173543	0.711449
C	-2.467057	0.923644	-0.567664
C	-2.203879	-2.671126	-0.736935
C	-0.008865	-3.548482	-0.347844
C	2.529930	-0.029199	0.032988
C	-1.284340	1.429402	-1.266962
C	-1.310177	-3.725662	-0.789447
C	2.903407	1.322803	0.612496
C	-4.360899	0.720432	0.301922
C	-0.758268	2.664561	-0.900226
C	-0.708064	0.724381	-2.322410
C	4.007483	1.305447	1.690468
C	0.341007	3.179627	-1.566726
C	0.384893	1.248689	-2.993253
C	0.914946	2.474136	-2.613690
C	-5.722187	1.068532	0.804003
H	-0.195048	-0.355653	0.699181
H	1.945478	-2.786122	1.609066
H	2.553713	-2.554560	-0.021311
H	-3.222382	-2.793692	-1.077997
H	3.395578	-0.440300	-0.502925
H	1.737591	0.139904	-0.710250
H	-1.622608	-4.685203	-1.176754
H	-1.211189	3.214856	-0.086635
H	-1.123559	-0.224216	-2.636840
H	0.752079	4.133539	-1.266048
H	0.817691	0.701730	-3.820366
H	1.771447	2.879521	-3.135343
H	-5.328990	3.013986	0.269308
H	-6.888144	2.732851	0.978852

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	1.730472
F2	C23	1.352531
F3	C23	1.349093
F4	C27	1.329529
F5	C27	1.333424
F6	C27	1.323571
O7	C20	1.396039
O7	C16	1.398922
O8	C31	1.207663
N9	C13	1.412388
N9	N10	1.333132
N9	C17	1.356312
N10	C24	1.308787
N11	C24	1.351707
N11	C17	1.309177
N12	C31	1.349892
N12	H45	1.003769
N12	H44	1.004673
C13	C15	1.385592
C13	C18	1.384601
C14	C19	1.391860
C14	C16	1.510228
C14	C15	1.386801
C15	H32	1.081834
C16	H33	1.092865
C16	H34	1.098266
C17	C21	1.464114
C18	H35	1.081062
C18	C22	1.383296
C19	C22	1.385575
C20	H37	1.099454
C20	H36	1.097977
C20	C23	1.517638
C21	C25	1.391713
C21	C26	1.393958
C22	H38	1.080897
C23	C27	1.543149
C24	C31	1.492101
C25	H39	1.081616
C25	C28	1.384890
C26	H40	1.082284
C26	C29	1.385455
C28	H41	1.081358
C28	C30	1.386815
C29	C30	1.388072
C29	H42	1.081940
C30	H43	1.081690

Total SCF energy

	Value	Units
Total Energy	-2061.54257610	Eh
Nuclear Repulsion	3397.12978643	Eh
Electronic Energy	-5458.67236252	Eh
One Electron Energy	-9591.15560063	Eh
Two Electron Energy	4132.48323811	Eh
Potential Energy	-4116.47236348	Eh
Kinetic Energy	2054.92978739	Eh
Virial Ratio	2.00321801
Dispersion correction	-0.026524553	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.55667	26.03369	1.47702
y	1.79570	-1.52887	0.26684
z	-16.36925	14.76502	-1.60422
μ [Debye]			5.58406

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.5425761	Eh
Final Single Point Energy	-2061.56910065
Nuclear Repulsion	3397.12978643	Eh
Dispersion correction	-0.026524553	Eh

Report data

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