flumioxazin_CONF4_gas

Title:	flumioxazin_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363757
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_CONF4_gas
F	0.643471	-2.844366	0.328063
O	2.002121	-0.747216	2.096486
O	1.500703	0.497701	-2.255808
O	-3.924587	-1.783853	0.160929
O	-5.588332	1.186424	-0.694300
N	1.368793	-0.230786	-0.066230
N	-3.376222	0.868053	-0.266877
C	3.587083	0.076629	0.464168
C	3.439640	0.445663	-0.807524
C	4.862769	0.114516	1.221714
C	4.530189	0.941678	-1.684219
C	5.891259	0.948578	0.455220
C	5.882801	0.629385	-1.040079
C	2.269413	-0.366695	0.993802
C	2.015406	0.266250	-1.198562
C	0.019498	-0.613026	-0.017867
C	-0.991185	0.323269	-0.183764
C	-2.323553	-0.053578	-0.142923
C	-0.321660	-1.937749	0.191644
C	-2.635794	-1.396461	0.082355
C	-1.639354	-2.340865	0.245627
C	-4.649631	0.444729	-0.532072
C	-4.794767	-1.056182	-0.673812
C	-3.115962	2.291670	-0.155488
C	-2.589750	2.662194	1.152533
C	-2.146607	2.969816	2.222926
H	4.697617	0.513625	2.224954
H	5.223665	-0.908914	1.367537
H	4.452836	0.494273	-2.677536
H	4.412227	2.019754	-1.834982
H	5.671355	2.010392	0.598608
H	6.886244	0.779918	0.869586
H	6.112476	-0.430285	-1.184326
H	6.670847	1.188253	-1.546793
H	-0.706234	1.355019	-0.326827
H	-1.894263	-3.378329	0.413696
H	-5.811674	-1.329591	-0.401885
H	-4.640387	-1.323413	-1.728607
H	-2.425793	2.609803	-0.942741
H	-4.057147	2.807957	-0.340208
H	-1.760058	3.234771	3.177534

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	1.331181
O2	C14	1.196726
O3	C15	1.198440
O4	C20	1.348048
O4	C23	1.408372
O5	C22	1.207306
N6	C16	1.403226
N6	C15	1.395467
N6	C14	1.397589
N7	C22	1.367882
N7	C24	1.451492
N7	C18	1.404593
C8	C10	1.484145
C8	C14	1.487717
C8	C9	1.332339
C9	C15	1.487798
C9	C11	1.484561
C10	H28	1.094952
C10	C12	1.530021
C10	H27	1.092270
C11	H29	1.092169
C11	C13	1.530360
C11	H30	1.094939
C12	C13	1.529011
C12	H32	1.090936
C12	H31	1.093786
C13	H34	1.090921
C13	H33	1.093827
C16	C17	1.387678
C16	C19	1.383898
C17	C18	1.385239
C17	H35	1.079895
C18	C20	1.396989
C19	C21	1.379034
C20	C21	1.382552
C21	H36	1.081461
C22	C23	1.514559
C23	H38	1.099017
C23	H37	1.087565
C24	C25	1.457774
C24	H39	1.094216
C24	H40	1.089267
C25	C26	1.198644
C26	H41	1.063437

Total SCF energy

	Value	Units
Total Energy	-1243.37491058	Eh
Nuclear Repulsion	2288.39049070	Eh
Electronic Energy	-3531.76540129	Eh
One Electron Energy	-6243.48129074	Eh
Two Electron Energy	2711.71588946	Eh
Potential Energy	-2481.79315794	Eh
Kinetic Energy	1238.41824736	Eh
Virial Ratio	2.00400241
Dispersion correction	-0.020315422	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.77912	-19.18978	1.58934
y	11.55018	-11.20230	0.34788
z	-2.32723	2.07291	-0.25432
μ [Debye]			4.18564

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1243.37491058	Eh
Final Single Point Energy	-1243.39522601
Nuclear Repulsion	2288.3904907	Eh
Dispersion correction	-0.020315422	Eh

Report data

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