triflusulfuron_CONF861_gas

Title:	triflusulfuron_CONF861_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428604
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H19F3N6O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
triflusulfuron_CONF861_gas
S	2.526369	-0.802571	1.693817
F	-1.757448	4.283858	-0.335451
F	-3.880436	4.617412	-0.542430
F	-2.940989	2.929476	-1.510828
O	2.809128	-1.680405	2.798980
O	2.516449	0.631977	1.886742
O	1.693041	0.936519	-0.863116
O	3.545224	2.186602	-0.733353
O	1.260079	-3.298887	0.542053
O	-2.260279	1.835480	0.967995
N	0.974652	-1.116327	1.123956
N	-0.750483	-2.365209	0.173597
N	-5.023633	-1.255409	-0.977043
N	-2.877409	-1.832834	-0.398280
N	-1.483243	-0.201402	0.581197
N	-3.698457	0.342193	0.012202
C	3.607909	-1.169798	0.318458
C	4.379545	-2.341711	0.279752
C	3.742130	-0.179288	-0.663870
C	5.244567	-2.490828	-0.805219
C	4.644207	-0.358281	-1.700311
C	4.394890	-3.433635	1.311583
C	5.381160	-1.525083	-1.780706
C	2.997347	1.123310	-0.710343
C	0.569653	-2.314869	0.626917
C	-1.734808	-1.423331	0.122354
C	-3.843584	-0.913969	-0.444465
C	-2.515805	0.620950	0.491718
C	-5.280030	-2.579650	-1.493344
C	-6.127525	-0.330703	-1.076389
C	0.881310	2.105908	-0.884951
C	-3.226100	2.850990	0.838106
C	-2.942878	3.675653	-0.404035
H	5.838610	-3.393344	-0.866541
H	4.765708	0.418794	-2.442429
H	5.014084	-4.253558	0.951348
H	3.404524	-3.824960	1.519121
H	4.817542	-3.087457	2.252686
H	6.074681	-1.673761	-2.597556
H	-1.010343	-3.267582	-0.196235
H	-4.408435	-3.211376	-1.370848
H	-5.532341	-2.527350	-2.554595
H	-6.122371	-3.033147	-0.966674
H	-6.968163	-0.672370	-0.468037
H	-6.465120	-0.263128	-2.112393
H	-5.831771	0.656543	-0.742425
H	-0.120264	1.767326	-1.127975
H	0.876884	2.591301	0.090602
H	1.219196	2.817583	-1.637319
H	-4.240166	2.453483	0.791181
H	-3.134462	3.489481	1.717530
H	0.325703	-0.325475	1.092174

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	C17	1.787791
S1	N11	1.682561
S1	O6	1.447497
S1	O5	1.439420
F2	C33	1.334114
F3	C33	1.336068
F4	C33	1.334831
O7	C31	1.423676
O7	C24	1.326441
O8	C24	1.196365
O9	C25	1.205065
O10	C32	1.407459
O10	C28	1.329367
N11	C25	1.359255
N11	H52	1.023519
N12	C25	1.396708
N12	C26	1.363325
N12	H40	1.009247
N13	C29	1.444272
N13	C30	1.443443
N13	C27	1.338931
N14	C27	1.334144
N14	C26	1.320716
N15	C26	1.329260
N15	C28	1.323047
N16	C27	1.344451
N16	C28	1.306257
C17	C18	1.403674
C17	C19	1.401461
C18	C22	1.502401
C18	C20	1.395586
C19	C24	1.501207
C19	C21	1.385638
C20	C23	1.379455
C20	H34	1.082212
C21	C23	1.382386
C21	H35	1.081364
C22	H36	1.088781
C22	H38	1.088186
C22	H37	1.084911
C23	H39	1.081813
C29	H42	1.092085
C29	H43	1.092053
C29	H41	1.083402
C30	H44	1.092475
C30	H45	1.091715
C30	H46	1.083355
C31	H48	1.089647
C31	H49	1.089360
C31	H47	1.084827
C32	C33	1.517629
C32	H51	1.090621
C32	H50	1.090203

Total SCF energy

	Value	Units
Total Energy	-2137.11551027	Eh
Nuclear Repulsion	3968.56206605	Eh
Electronic Energy	-6105.67757632	Eh
One Electron Energy	-10831.31778962	Eh
Two Electron Energy	4725.64021330	Eh
Potential Energy	-4266.74557463	Eh
Kinetic Energy	2129.63006436	Eh
Virial Ratio	2.00351490
Dispersion correction	-0.030905067	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.88575	-0.38902	-3.27477
y	-25.32435	24.44382	-0.88053
z	-6.18116	4.67404	-1.50713
μ [Debye]			9.43239

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2137.11551027	Eh
Final Single Point Energy	-2137.14641534
Nuclear Repulsion	3968.56206605	Eh
Dispersion correction	-0.030905067	Eh

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