flucarbazone-Na_CONF3_gas

Title:	flucarbazone-Na_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430343
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_CONF3_gas
S	2.063755	-1.621623	0.173814
F	-0.011556	0.442310	-3.031380
F	0.918721	2.363592	-2.808305
F	-0.098479	1.479665	-1.141419
O	1.788393	0.543411	-1.859919
O	2.391468	-2.281661	1.411162
O	2.409365	-2.201714	-1.099362
O	-4.762819	0.421559	1.605960
O	0.190103	-0.276754	2.054226
O	-1.932747	-1.681762	-1.296629
N	0.404632	-1.386880	0.077370
N	-1.667683	-0.656119	0.793524
N	-3.642259	-0.691069	-0.074701
N	-2.484657	-0.012023	1.690353
C	2.689274	0.040036	0.274930
C	2.514254	0.948543	-0.763298
C	-0.293724	-0.742201	1.066166
C	3.423813	0.396206	1.394491
C	-2.351485	-1.090534	-0.325718
C	-3.636880	-0.059240	1.136907
C	3.094441	2.202690	-0.695290
C	3.992529	1.656321	1.471801
C	3.831916	2.550060	0.426824
C	-4.765193	-0.907658	-0.953204
C	0.667258	1.203113	-2.198190
C	-4.679013	1.066299	2.875121
H	-0.067164	-1.742420	-0.754413
H	3.537293	-0.309810	2.204192
H	2.990048	2.902851	-1.511203
H	4.562001	1.935247	2.347103
H	4.283979	3.531255	0.476979
H	-5.186277	0.038933	-1.285990
H	-5.539187	-1.488128	-0.455564
H	-4.411178	-1.459792	-1.818882
H	-5.686908	1.393804	3.110241
H	-4.008433	1.924652	2.834701
H	-4.322472	0.377986	3.641339

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	1.778373
S1	O7	1.441155
S1	N11	1.678420
S1	O6	1.440165
F2	C25	1.316744
F3	C25	1.334985
F4	C25	1.334016
O5	C16	1.376075
O5	C25	1.344090
O8	C20	1.311075
O8	C26	1.426002
O9	C17	1.194568
O10	C19	1.211429
N11	C17	1.371506
N11	H27	1.020227
N12	C17	1.403391
N12	C19	1.381667
N12	N14	1.373539
N13	C20	1.366467
N13	C19	1.374292
N13	C24	1.442102
N14	C20	1.279121
C15	C16	1.390660
C15	C18	1.385576
C16	C21	1.383520
C18	H28	1.080256
C18	C22	1.384668
C21	C23	1.386966
C21	H29	1.080202
C22	C23	1.384393
C22	H30	1.080857
C23	H31	1.081490
C24	H33	1.087960
C24	H34	1.086083
C24	H32	1.088160
C26	H36	1.089991
C26	H37	1.089948
C26	H35	1.085538

Total SCF energy

	Value	Units
Total Energy	-1832.17176548	Eh
Nuclear Repulsion	2871.39074764	Eh
Electronic Energy	-4703.56251312	Eh
One Electron Energy	-8231.00532889	Eh
Two Electron Energy	3527.44281576	Eh
Potential Energy	-3658.25386731	Eh
Kinetic Energy	1826.08210183	Eh
Virial Ratio	2.00333482
Dispersion correction	-0.020462831	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.21169	12.10317	-2.10852
y	2.68886	-0.68064	2.00821
z	15.22944	-14.81243	0.41700
μ [Debye]			7.47679

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1832.17176548	Eh
Final Single Point Energy	-1832.19222831
Nuclear Repulsion	2871.39074764	Eh
Dispersion correction	-0.020462831	Eh

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