flucarbazone-Na_CONF1_water

Title:	flucarbazone-Na_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430333
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_CONF1_water
S	2.105379	-1.651262	0.017791
F	-0.060113	0.692499	2.946019
F	-0.178932	1.483676	0.941584
F	0.803753	2.601041	2.483387
O	1.736363	0.704894	1.765059
O	2.476086	-2.083702	1.348575
O	2.453653	-2.471337	-1.121409
O	-4.665730	0.346308	-1.560732
O	0.234618	-0.628598	-2.006540
O	-1.858439	-1.497852	1.520984
N	0.446689	-1.475117	0.090122
N	-1.613840	-0.796145	-0.697461
N	-3.555088	-0.594742	0.213193
N	-2.418732	-0.230920	-1.661253
C	2.696313	-0.012818	-0.281979
C	2.465049	1.012231	0.632717
C	-0.261406	-0.948867	-0.956729
C	3.454345	0.221184	-1.419209
C	-2.292234	-1.024104	0.487507
C	-3.556264	-0.133141	-1.072944
C	2.994004	2.269553	0.415955
C	3.975524	1.484765	-1.643309
C	3.746079	2.499023	-0.728514
C	-4.674140	-0.606362	1.131538
C	0.592121	1.372255	2.023817
C	-4.612035	0.869988	-2.894130
H	-0.020196	-1.733577	0.962231
H	3.635727	-0.569266	-2.132793
H	2.849598	3.068722	1.128525
H	4.564708	1.669288	-2.529960
H	4.157262	3.484530	-0.896296
H	-4.997818	0.407458	1.352876
H	-4.357768	-1.081953	2.054394
H	-5.501257	-1.174199	0.713937
H	-4.349341	0.090395	-3.608277
H	-3.896771	1.689079	-2.959987
H	-5.609654	1.239193	-3.107780

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	1.767361
S1	O6	1.447555
S1	N11	1.669584
S1	O7	1.446235
F2	C25	1.318307
F3	C25	1.333479
F4	C25	1.328875
O5	C16	1.381173
O5	C25	1.349673
O8	C20	1.303351
O8	C26	1.433553
O9	C17	1.204456
O10	C19	1.216836
N11	H27	1.022427
N11	C17	1.369027
N12	C19	1.384317
N12	C17	1.385504
N12	N14	1.377035
N13	C20	1.366465
N13	C19	1.361764
N13	C24	1.447677
N14	C20	1.284386
C15	C16	1.393154
C15	C18	1.386601
C16	C21	1.381173
C18	H28	1.080237
C18	C22	1.385094
C21	H29	1.080407
C21	C23	1.388554
C22	C23	1.384996
C22	H30	1.080433
C23	H31	1.080947
C24	H33	1.085330
C24	H34	1.086716
C24	H32	1.087009
C26	H35	1.089394
C26	H37	1.084990
C26	H36	1.089426

Solvation input


CPCM Dielectric	-0.05000385Eh
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	-1832.19444075	Eh
Nuclear Repulsion	2886.88577397	Eh
Electronic Energy	-4719.08021472	Eh
One Electron Energy	-8263.01341863	Eh
Two Electron Energy	3543.93320392	Eh
Potential Energy	-3658.21607643	Eh
Kinetic Energy	1826.02163568	Eh
Virial Ratio	2.00338047
Dispersion correction	-0.020797178	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.78754	10.88398	-2.90356
y	2.25667	0.93297	3.18964
z	-14.97989	14.38518	-0.59471
μ [Debye]			11.06723

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1832.19444075	Eh
Final Single Point Energy	-1832.21523793
CPCM Dielectric	-0.05000385	Eh
Nuclear Repulsion	2886.88577397	Eh
Dispersion correction	-0.020797178	Eh

Report data

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