flucarbazone-Na_CONF2_water

Title:	flucarbazone-Na_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430332
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H11F3N4O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
flucarbazone-Na_CONF2_water
S	2.092769	-1.640374	-0.004995
F	-0.179809	1.521429	-0.863505
F	-0.045054	0.799091	-2.893148
F	0.822357	2.687411	-2.356516
O	1.740083	0.762677	-1.695222
O	2.419434	-2.484507	1.122702
O	2.485528	-2.043488	-1.338704
O	-4.728110	0.252888	1.497178
O	0.183777	-0.654914	2.004149
O	-1.842804	-1.505710	-1.563315
N	0.434780	-1.463467	-0.104076
N	-1.641627	-0.813548	0.661883
N	-3.576825	-0.655435	-0.268950
N	-2.469699	-0.272907	1.619231
C	2.682939	-0.009905	0.340724
C	2.464672	1.038030	-0.550767
C	-0.292375	-0.960306	0.940707
C	3.434637	0.191935	1.488573
C	-2.300946	-1.050820	-0.531546
C	-3.603003	-0.199465	1.019242
C	3.001261	2.286022	-0.301885
C	3.963763	1.445937	1.745030
C	3.747486	2.482958	0.852534
C	-4.686407	-0.698939	-1.197850
C	0.601885	1.443536	-1.941735
C	-4.699380	0.772864	2.832452
H	-0.016742	-1.692941	-0.993178
H	3.607076	-0.617367	2.183029
H	2.867640	3.102506	-0.996464
H	4.548011	1.606418	2.639552
H	4.166372	3.460601	1.044945
H	-5.512513	-1.261608	-0.771597
H	-4.358218	-1.198951	-2.103521
H	-5.015991	0.305576	-1.450522
H	-5.705898	1.122909	3.035408
H	-3.999890	1.604104	2.909171
H	-4.430690	-0.004368	3.546376

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C15	1.768121
S1	O7	1.447598
S1	N11	1.670341
S1	O6	1.446019
F2	C25	1.334051
F3	C25	1.318721
F4	C25	1.329615
O5	C16	1.382254
O5	C25	1.349012
O8	C20	1.303423
O8	C26	1.433233
O9	C17	1.204531
O10	C19	1.217114
N11	H27	1.023246
N11	C17	1.368757
N12	C19	1.383934
N12	C17	1.385555
N12	N14	1.376412
N13	C20	1.366760
N13	C19	1.361306
N13	C24	1.447729
N14	C20	1.284429
C15	C16	1.393041
C15	C18	1.386848
C16	C21	1.381070
C18	H28	1.080266
C18	C22	1.385015
C21	C23	1.388639
C21	H29	1.080250
C22	C23	1.385185
C22	H30	1.080402
C23	H31	1.080867
C24	H33	1.085339
C24	H32	1.086618
C24	H34	1.086977
C26	H37	1.089023
C26	H35	1.084805
C26	H36	1.089097

Solvation input


CPCM Dielectric	-0.05002064Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1832.19461619	Eh
Nuclear Repulsion	2884.79784154	Eh
Electronic Energy	-4716.99245773	Eh
One Electron Energy	-8258.86291471	Eh
Two Electron Energy	3541.87045698	Eh
Potential Energy	-3658.21301838	Eh
Kinetic Energy	1826.01840219	Eh
Virial Ratio	2.00338234
Dispersion correction	-0.020742304	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.00708	11.10075	-2.90633
y	1.44424	1.66308	3.10732
z	14.61371	-14.00252	0.61119
μ [Debye]			10.92552

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1832.19461619	Eh
Final Single Point Energy	-1832.21535849
CPCM Dielectric	-0.05002064	Eh
Nuclear Repulsion	2884.79784154	Eh
Dispersion correction	-0.020742304	Eh

Report data

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