fomesafen_CONF21_gas

Title:	fomesafen_CONF21_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363528
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H10ClF3N2O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
fomesafen_CONF21_gas
Cl	-0.804664	-0.596943	-2.478621
S	1.485101	2.353860	-0.033850
F	-6.144243	0.222804	0.221898
F	-4.913948	1.491977	1.439867
F	-5.036360	1.830201	-0.683961
O	-0.653509	-2.670008	-0.377108
O	2.906413	0.165560	2.826521
O	0.283941	1.615799	-0.347275
O	1.451257	3.772535	0.233290
O	4.767721	0.218064	0.482453
O	5.467453	-1.750495	0.008315
N	2.184395	1.712964	1.364436
N	4.593348	-0.952188	0.224869
C	2.200240	-0.681578	0.749508
C	0.609222	-2.223376	-0.177701
C	3.217403	-1.408750	0.139685
C	0.892280	-1.107551	0.600858
C	2.484157	0.420013	1.732352
C	-1.688151	-1.792382	-0.234397
C	1.633049	-2.952744	-0.768621
C	2.940253	-2.547355	-0.601115
C	-3.821150	-0.049183	0.057149
C	-1.874225	-0.760303	-1.146403
C	-2.578186	-1.958292	0.814490
C	-2.935034	0.118098	-0.994625
C	-3.647937	-1.095152	0.956826
C	2.680380	2.030465	-1.308951
C	-4.981636	0.883115	0.252174
H	0.096170	-0.563404	1.089375
H	1.398234	-3.822065	-1.366919
H	3.743597	-3.100949	-1.065100
H	2.417537	2.418948	2.054378
H	-2.426569	-2.771699	1.511314
H	-3.051621	0.922733	-1.705972
H	-4.337149	-1.238879	1.778025
H	2.756034	0.961351	-1.485772
H	2.309832	2.520889	-2.207830
H	3.643260	2.444927	-1.025441

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	C23	1.716232
S2	N12	1.689664
S2	O9	1.444004
S2	C27	1.777402
S2	O8	1.444214
F3	C28	1.337379
F4	C28	1.336379
F5	C28	1.332785
O6	C15	1.354154
O6	C19	1.364213
O7	C18	1.200105
O10	N13	1.210886
O11	N13	1.203432
N12	C18	1.377295
N12	H32	1.014292
N13	C16	1.452215
C14	C18	1.503361
C14	C16	1.391145
C14	C17	1.383586
C15	C17	1.389727
C15	C20	1.389023
C16	C21	1.386369
C17	H29	1.080988
C19	C23	1.389808
C19	C24	1.385587
C20	H30	1.081119
C20	C21	1.378833
C21	H31	1.080329
C22	C28	1.501313
C22	C25	1.385429
C22	C26	1.390494
C23	C25	1.385619
C24	H33	1.081750
C24	C26	1.381896
C25	H34	1.080298
C26	H35	1.081683
C27	H36	1.086275
C27	H37	1.088947
C27	H38	1.085953

Total SCF energy

	Value	Units
Total Energy	-2296.48629222	Eh
Nuclear Repulsion	3193.35793547	Eh
Electronic Energy	-5489.84422769	Eh
One Electron Energy	-9512.08135601	Eh
Two Electron Energy	4022.23712831	Eh
Potential Energy	-4586.21173751	Eh
Kinetic Energy	2289.72544529	Eh
Virial Ratio	2.00295269
Dispersion correction	-0.025145514	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.53651	-22.92029	-0.38378
y	-4.54524	3.45092	-1.09431
z	0.25289	-1.27801	-1.02512
μ [Debye]			3.93419

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2296.48629222	Eh
Final Single Point Energy	-2296.51143773
Nuclear Repulsion	3193.35793547	Eh
Dispersion correction	-0.025145514	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License