flumioxazin_CONF2_gas

Title:	flumioxazin_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363759
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_CONF2_gas
F	0.676176	-2.783405	0.784362
O	1.458631	1.127025	1.844592
O	2.058654	-1.484471	-1.837777
O	-3.903930	-1.841901	0.389052
O	-5.608637	1.130677	-0.341161
N	1.370146	-0.256284	-0.005055
N	-3.391527	0.672341	-0.536766
C	3.428112	0.621849	0.532159
C	3.605617	-0.148464	-0.540325
C	4.497832	1.386099	1.221627
C	4.901165	-0.361250	-1.232796
C	5.865821	0.884377	0.754599
C	5.913756	0.684045	-0.760495
C	1.994634	0.575936	0.926250
C	2.298524	-0.747119	-0.925588
C	0.024741	-0.653621	0.063667
C	-0.996697	0.232292	-0.250062
C	-2.323791	-0.155815	-0.155553
C	-0.300510	-1.934114	0.474612
C	-2.619440	-1.448826	0.284032
C	-1.612233	-2.342647	0.595076
C	-4.662372	0.424785	-0.093575
C	-4.786974	-0.811966	0.772154
C	-3.151706	1.845237	-1.354686
C	-2.632171	2.976829	-0.593577
C	-2.189856	3.902805	0.026622
H	4.379710	2.452321	1.001969
H	4.392115	1.294890	2.304826
H	5.259717	-1.373513	-1.019713
H	4.766192	-0.319038	-2.315734
H	6.641688	1.585971	1.064585
H	6.088712	-0.063990	1.251774
H	6.918236	0.389518	-1.067817
H	5.704819	1.636230	-1.256846
H	-0.729046	1.233985	-0.555821
H	-1.853100	-3.343445	0.926603
H	-4.623879	-0.526578	1.820482
H	-5.798977	-1.199267	0.679225
H	-2.455825	1.579542	-2.154369
H	-4.093958	2.122934	-1.826509
H	-1.806274	4.720720	0.587763

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	1.330848
O2	C14	1.197644
O3	C15	1.197211
O4	C20	1.347387
O4	C23	1.409716
O5	C22	1.206234
N6	C16	1.404533
N6	C14	1.396390
N6	C15	1.396490
N7	C22	1.368484
N7	C24	1.449894
N7	C18	1.404004
C8	C14	1.487372
C8	C10	1.484502
C8	C9	1.332333
C9	C15	1.488391
C9	C11	1.484331
C10	H27	1.095003
C10	H28	1.092161
C10	C12	1.530109
C11	H29	1.094824
C11	H30	1.092133
C11	C13	1.530049
C12	C13	1.529033
C12	H31	1.091006
C12	H32	1.093738
C13	H34	1.093927
C13	H33	1.090951
C16	C17	1.388021
C16	C19	1.383592
C17	C18	1.385907
C17	H35	1.080978
C18	C20	1.397326
C19	C21	1.379140
C20	C21	1.382075
C21	H36	1.081445
C22	C23	1.514782
C23	H37	1.098653
C23	H38	1.087561
C24	C25	1.459351
C24	H40	1.089757
C24	H39	1.092857
C25	C26	1.199050
C26	H41	1.063485

Total SCF energy

	Value	Units
Total Energy	-1243.37506158	Eh
Nuclear Repulsion	2284.85173793	Eh
Electronic Energy	-3528.22679950	Eh
One Electron Energy	-6236.40491726	Eh
Two Electron Energy	2708.17811776	Eh
Potential Energy	-2481.79760634	Eh
Kinetic Energy	1238.42254477	Eh
Virial Ratio	2.00399905
Dispersion correction	-0.020303999	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.70262	-19.17187	1.53075
y	11.92643	-11.50349	0.42294
z	-1.42361	1.52266	0.09905
μ [Debye]			4.04448

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1243.37506158	Eh
Final Single Point Energy	-1243.39536557
Nuclear Repulsion	2284.85173793	Eh
Dispersion correction	-0.020303999	Eh

Report data

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