flucarbazone-Na_CONF8_water

Title:	flucarbazone-Na_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430330
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_CONF8_water
S	2.048427	-1.647621	0.484124
F	0.209474	2.982994	1.642487
F	-0.749222	1.154576	2.222668
F	-0.433699	1.601101	0.134018
O	1.258415	1.023338	1.460340
O	2.199770	-1.726733	1.921326
O	2.601403	-2.688092	-0.353505
O	-4.286690	-0.385776	0.863109
O	0.512285	-1.188230	-1.991698
O	-1.958677	-0.164070	-3.048838
N	0.395777	-1.569938	0.247344
N	-1.499905	-1.053437	-0.925519
N	-3.420187	-0.124010	-1.246055
N	-2.164845	-1.123117	0.282806
C	2.636183	-0.089997	-0.112064
C	2.189603	1.106850	0.443327
C	-0.137461	-1.271971	-0.979879
C	3.592027	-0.082444	-1.116656
C	-2.251366	-0.412448	-1.904261
C	-3.294588	-0.560200	0.038194
C	2.696941	2.311886	-0.001462
C	4.095555	1.125619	-1.569419
C	3.648218	2.312339	-1.012855
C	-4.561291	0.555621	-1.820501
C	0.089734	1.690903	1.357260
C	-4.096419	-0.841738	2.209326
H	-0.194236	-1.586779	1.075346
H	3.939181	-1.007721	-1.552732
H	2.380278	3.249630	0.431891
H	4.836220	1.134521	-2.355922
H	4.042438	3.257189	-1.359542
H	-4.752052	1.490763	-1.300185
H	-5.444599	-0.076310	-1.777849
H	-4.340783	0.775102	-2.860346
H	-5.009710	-0.591576	2.738325
H	-3.252787	-0.333666	2.674620
H	-3.939875	-1.919125	2.234871

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	1.768358
S1	O6	1.447312
S1	N11	1.671332
S1	O7	1.445678
F2	C25	1.328605
F3	C25	1.319252
F4	C25	1.333554
O5	C16	1.381449
O5	C25	1.349846
O8	C26	1.434017
O8	C20	1.301989
O9	C17	1.205388
O10	C19	1.207234
N11	C17	1.370840
N11	H27	1.016851
N12	C17	1.380929
N12	N14	1.380960
N12	C19	1.390502
N13	C24	1.447068
N13	C19	1.372069
N13	C20	1.362106
N14	C20	1.285702
C15	C16	1.392959
C15	C18	1.386687
C16	C21	1.381065
C18	H28	1.080192
C18	C22	1.384901
C21	H29	1.080479
C21	C23	1.388468
C22	H30	1.080394
C22	C23	1.384983
C23	H31	1.080899
C24	H32	1.087018
C24	H34	1.085391
C24	H33	1.086917
C26	H36	1.089197
C26	H37	1.089000
C26	H35	1.084676

Solvation input


CPCM Dielectric	-0.05477718Eh
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	-1832.19116533	Eh
Nuclear Repulsion	2919.99239707	Eh
Electronic Energy	-4752.18356240	Eh
One Electron Energy	-8328.51351451	Eh
Two Electron Energy	3576.32995211	Eh
Potential Energy	-3658.21881968	Eh
Kinetic Energy	1826.02765435	Eh
Virial Ratio	2.00337537
Dispersion correction	-0.021746465	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.24233	7.56971	-2.67262
y	-1.14110	3.79378	2.65268
z	-5.56190	7.08610	1.52420
μ [Debye]			10.32572

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1832.19116533	Eh
Final Single Point Energy	-1832.2129118
CPCM Dielectric	-0.05477718	Eh
Nuclear Repulsion	2919.99239707	Eh
Dispersion correction	-0.021746465	Eh

Report data

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