triflusulfuron_CONF723_gas

Title:	triflusulfuron_CONF723_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428640
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_CONF723_gas
S	2.672509	-1.258797	-1.477691
F	-6.188779	0.837240	2.806265
F	-6.698670	2.551384	1.595416
F	-4.630294	2.061054	1.978051
O	2.819750	0.060587	-2.061608
O	2.839598	-2.434068	-2.291077
O	4.084571	2.071601	-0.066299
O	2.062199	1.321617	0.528762
O	1.100754	-3.285388	0.126727
O	-4.912588	-0.354588	0.582703
N	1.124969	-1.226604	-0.851323
N	-0.790078	-2.062598	0.164626
N	-1.702979	2.089314	-1.599939
N	-1.202950	0.036654	-0.734685
N	-2.875678	-1.200348	0.377271
N	-3.375470	0.921842	-0.518937
C	3.738312	-1.338294	-0.047437
C	4.403497	-2.515323	0.322048
C	3.952273	-0.137083	0.638253
C	5.259899	-2.434306	1.421606
C	4.830565	-0.099785	1.708136
C	4.303087	-3.843716	-0.372004
C	5.474780	-1.257151	2.107387
C	3.232610	1.142152	0.333466
C	0.543264	-2.262476	-0.179775
C	-1.645017	-1.025310	-0.083981
C	-2.107719	1.001882	-0.939325
C	-3.675038	-0.181093	0.126151
C	-0.328692	2.189572	-2.054305
C	-2.569859	3.221101	-1.830604
C	3.542387	3.350141	-0.369026
C	-5.843804	0.692747	0.472480
C	-5.831888	1.540489	1.731455
H	5.778163	-3.331345	1.734227
H	5.005717	0.829573	2.233040
H	4.724542	-3.805622	-1.374396
H	3.276871	-4.186254	-0.459836
H	4.862166	-4.585302	0.195995
H	6.153527	-1.236560	2.949386
H	-1.200616	-2.831479	0.674190
H	0.372783	2.207207	-1.220157
H	-0.222544	3.114355	-2.616698
H	-0.057769	1.364520	-2.712377
H	-2.154145	4.119237	-1.370189
H	-3.548472	3.037331	-1.402534
H	-2.684394	3.404829	-2.900461
H	3.042621	3.792960	0.492924
H	4.385433	3.970232	-0.659927
H	2.836112	3.289291	-1.197280
H	-5.656609	1.325796	-0.395544
H	-6.826516	0.230694	0.368491
H	0.578931	-0.366572	-0.975749

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	1.785464
S1	N11	1.669806
S1	O5	1.450315
S1	O6	1.439020
F2	C33	1.333097
F3	C33	1.338554
F4	C33	1.332526
O7	C31	1.421363
O7	C24	1.322696
O8	C24	1.200088
O9	C25	1.204611
O10	C32	1.405782
O10	C28	1.330440
N11	C25	1.364693
N11	H52	1.026301
N12	C25	1.391533
N12	C26	1.367001
N12	H40	1.009641
N13	C29	1.450919
N13	C30	1.444171
N13	C27	1.335191
N14	C27	1.338712
N14	C26	1.321592
N15	C26	1.325865
N15	C28	1.319439
N16	C27	1.338030
N16	C28	1.312381
C17	C18	1.401566
C17	C19	1.399592
C18	C22	1.502138
C18	C20	1.396072
C19	C24	1.499084
C19	C21	1.384716
C20	C23	1.379189
C20	H34	1.082131
C21	C23	1.383442
C21	H35	1.081623
C22	H38	1.088642
C22	H36	1.088056
C22	H37	1.085434
C23	H39	1.081704
C29	H41	1.090037
C29	H43	1.089573
C29	H42	1.087555
C30	H46	1.091544
C30	H44	1.091535
C30	H45	1.083835
C31	H47	1.090327
C31	H49	1.090198
C31	H48	1.086215
C32	C33	1.517836
C32	H51	1.090885
C32	H50	1.090531

Total SCF energy

	Value	Units
Total Energy	-2137.11807876	Eh
Nuclear Repulsion	3907.22338249	Eh
Electronic Energy	-6044.34146124	Eh
One Electron Energy	-10709.02105617	Eh
Two Electron Energy	4664.67959492	Eh
Potential Energy	-4266.75808960	Eh
Kinetic Energy	2129.64001085	Eh
Virial Ratio	2.00351142
Dispersion correction	-0.030532558	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.24041	-34.15763	0.08278
y	5.01321	-3.15617	1.85703
z	-14.21319	14.17417	-0.03902
μ [Debye]			4.72593

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2137.11807876	Eh
Final Single Point Energy	-2137.14861131
Nuclear Repulsion	3907.22338249	Eh
Dispersion correction	-0.030532558	Eh

Report data

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