flupoxam_CONF99_gas

Title:	flupoxam_CONF99_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371908
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_CONF99_gas
Cl	1.164849	-4.780771	0.921215
F	1.996986	1.887692	-1.235311
F	3.433461	2.207652	0.378299
F	4.639989	2.346017	-1.953947
F	3.847612	0.467268	-2.627165
F	5.203046	0.522578	-0.947860
O	2.206646	-0.864773	-0.850537
O	-6.088964	2.106887	-1.142113
N	-2.656998	-0.374911	0.138808
N	-3.828983	-0.541501	-0.472962
N	-3.533077	1.612527	0.050670
N	-6.267502	-0.098474	-1.640525
C	-1.755349	-1.449369	0.295432
C	0.485004	-2.305757	0.077471
C	-0.444144	-1.297029	-0.126614
C	1.912462	-2.151015	-0.388952
C	-2.494176	0.933978	0.463364
C	-2.183503	-2.632343	0.873866
C	0.045493	-3.484996	0.671529
C	2.574210	0.056100	0.133644
C	-1.346064	1.482595	1.188003
C	-1.274578	-3.659664	1.054685
C	3.023958	1.327484	-0.564758
C	-4.320701	0.675448	-0.509158
C	-0.805501	2.695379	0.771490
C	-0.806592	0.834753	2.297869
C	4.197557	1.158656	-1.553892
C	0.279559	3.239451	1.438965
C	0.270182	1.389266	2.970228
C	0.820965	2.587660	2.537027
C	-5.645215	0.985216	-1.125403
H	-0.143564	-0.385758	-0.626263
H	2.600781	-2.453629	0.411256
H	2.091581	-2.831904	-1.225177
H	-3.213447	-2.748492	1.181605
H	1.747183	0.321573	0.807452
H	3.394248	-0.321668	0.757776
H	-1.587567	-4.592352	1.502561
H	-1.238851	3.205561	-0.078118
H	-1.237209	-0.092619	2.652829
H	0.702565	4.175303	1.100715
H	0.674837	0.886402	3.838609
H	1.666187	3.015745	3.058999
H	-5.837952	-1.005697	-1.630066
H	-7.155975	0.016694	-2.093521

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	1.730414
F2	C23	1.348386
F3	C23	1.353420
F4	C27	1.328765
F5	C27	1.323780
F6	C27	1.335245
O7	C16	1.397864
O7	C20	1.397041
O8	C31	1.206374
N9	C13	1.411369
N9	N10	1.332503
N9	C17	1.358322
N10	C24	1.313035
N11	C17	1.307693
N11	C24	1.346059
N12	H44	1.003831
N12	C31	1.351657
N12	H45	1.003919
C13	C18	1.384677
C13	C15	1.385853
C14	C19	1.391646
C14	C16	1.509679
C14	C15	1.386542
C15	H32	1.081856
C16	H34	1.093145
C16	H33	1.098040
C17	C21	1.464324
C18	H35	1.081193
C18	C22	1.383557
C19	C22	1.385606
C20	H37	1.097594
C20	H36	1.099303
C20	C23	1.518702
C21	C26	1.393747
C21	C25	1.391595
C22	H38	1.080954
C23	C27	1.544093
C24	C31	1.493336
C25	H39	1.081625
C25	C28	1.385241
C26	H40	1.082334
C26	C29	1.385277
C28	H41	1.081280
C28	C30	1.386972
C29	H42	1.081990
C29	C30	1.388227
C30	H43	1.081717

Total SCF energy

	Value	Units
Total Energy	-2061.54058599	Eh
Nuclear Repulsion	3390.13089774	Eh
Electronic Energy	-5451.67148373	Eh
One Electron Energy	-9577.13214113	Eh
Two Electron Energy	4125.46065740	Eh
Potential Energy	-4116.46475498	Eh
Kinetic Energy	2054.92416899	Eh
Virial Ratio	2.00321979
Dispersion correction	-0.026426270	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.76485	27.76963	1.00478
y	-3.11095	0.92019	-2.19077
z	13.88308	-12.86065	1.02243
μ [Debye]			6.65466

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.54058599	Eh
Final Single Point Energy	-2061.56701226
Nuclear Repulsion	3390.13089774	Eh
Dispersion correction	-0.026426270	Eh

Report data

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