flumioxazin_CONF3_gas

Title:	flumioxazin_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363758
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H15FN2O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
flumioxazin_CONF3_gas
F	0.535743	-2.203027	-1.924683
O	2.051347	-2.234884	0.848699
O	1.420536	1.859047	-1.046251
O	-3.987291	-1.435184	-0.940653
O	-5.536832	0.668557	1.399291
N	1.352393	-0.271198	-0.148623
N	-3.349031	0.595910	0.781021
C	3.585502	-0.419794	0.385857
C	3.399270	0.780035	-0.162844
C	4.881504	-0.933172	0.895569
C	4.460008	1.798264	-0.369925
C	5.876464	0.222063	1.022792
C	5.834250	1.149313	-0.192334
C	2.285504	-1.143042	0.416924
C	1.964479	0.923930	-0.531376
C	-0.006611	-0.570951	-0.333663
C	-0.983702	0.121036	0.367263
C	-2.327744	-0.142799	0.161825
C	-0.394202	-1.549007	-1.232803
C	-2.685725	-1.155513	-0.730334
C	-1.722775	-1.867466	-1.421525
C	-4.624007	0.107144	0.842865
C	-4.802889	-1.249283	0.193036
C	-3.055230	1.884338	1.387904
C	-2.411240	2.799645	0.455563
C	-1.831006	3.518653	-0.307730
H	4.738992	-1.439927	1.852610
H	5.260084	-1.698550	0.210168
H	4.363087	2.253078	-1.358256
H	4.321493	2.615487	0.345775
H	5.646172	0.797377	1.924106
H	6.884545	-0.172472	1.157365
H	6.079797	0.577369	-1.091629
H	6.598014	1.922731	-0.099504
H	-0.665872	0.890687	1.055192
H	-2.011889	-2.645136	-2.115083
H	-4.608620	-2.026546	0.945254
H	-5.836860	-1.342144	-0.130962
H	-3.999283	2.296278	1.742288
H	-2.423703	1.748918	2.271854
H	-1.312234	4.145929	-0.992009

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	C19	1.330879
O2	C14	1.197238
O3	C15	1.198088
O4	C20	1.347785
O4	C23	1.408904
O5	C22	1.207495
N6	C16	1.403917
N6	C14	1.396657
N6	C15	1.396238
N7	C24	1.454191
N7	C18	1.404323
N7	C22	1.366851
C8	C14	1.487968
C8	C10	1.484245
C8	C9	1.332421
C9	C15	1.488337
C9	C11	1.484870
C10	C12	1.529934
C10	H27	1.092263
C10	H28	1.094943
C11	C13	1.530104
C11	H29	1.092267
C11	H30	1.095110
C12	H32	1.090869
C12	C13	1.529087
C12	H31	1.093795
C13	H33	1.093684
C13	H34	1.090930
C16	C17	1.387390
C16	C19	1.383934
C17	H35	1.080104
C17	C18	1.385014
C18	C20	1.396312
C19	C21	1.379180
C20	C21	1.382713
C21	H36	1.081379
C22	C23	1.514652
C23	H38	1.087517
C23	H37	1.098959
C24	H40	1.094775
C24	H39	1.089274
C24	C25	1.456630
C25	C26	1.198441
C26	H41	1.063408

Total SCF energy

	Value	Units
Total Energy	-1243.37432786	Eh
Nuclear Repulsion	2296.71046046	Eh
Electronic Energy	-3540.08478831	Eh
One Electron Energy	-6260.23008246	Eh
Two Electron Energy	2720.14529414	Eh
Potential Energy	-2481.79557603	Eh
Kinetic Energy	1238.42124818	Eh
Virial Ratio	2.00399951
Dispersion correction	-0.020812569	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.08803	-19.44728	1.64075
y	9.32015	-9.08326	0.23689
z	7.43755	-7.09660	0.34095
μ [Debye]			4.30189

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1243.37432786	Eh
Final Single Point Energy	-1243.39514043
Nuclear Repulsion	2296.71046046	Eh
Dispersion correction	-0.020812569	Eh

Report data

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