triflusulfuron_CONF796_gas

Title:	triflusulfuron_CONF796_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428617
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_CONF796_gas
S	2.477852	-2.022349	-1.376974
F	-6.796537	1.136781	2.382454
F	-7.049756	3.114853	1.554584
F	-5.620595	2.776888	3.135047
O	2.601903	-1.030021	-2.428329
O	2.535548	-3.424486	-1.696341
O	4.033153	1.588093	-1.345077
O	2.073265	1.100065	-0.387034
O	1.145608	-3.009410	1.145087
O	-4.223409	1.018410	1.494549
N	0.998566	-1.662342	-0.686317
N	-0.619451	-1.616940	0.981388
N	-1.684112	1.451430	-2.279390
N	-1.124802	-0.088574	-0.688837
N	-2.439974	-0.289467	1.259653
N	-3.011640	1.289740	-0.399006
C	3.680428	-1.624660	-0.115213
C	4.368209	-2.617458	0.595632
C	3.981589	-0.267854	0.056650
C	5.347918	-2.185750	1.491903
C	4.978388	0.111035	0.940471
C	4.165609	-4.100111	0.467095
C	5.655452	-0.852666	1.666091
C	3.227928	0.849307	-0.598812
C	0.569233	-2.165386	0.506991
C	-1.416260	-0.622377	0.485766
C	-1.947767	0.880691	-1.101157
C	-3.188694	0.668941	0.745378
C	-0.528932	1.025403	-3.045499
C	-2.478619	2.537635	-2.803576
C	3.448980	2.705623	-2.000548
C	-5.101779	1.988302	0.973812
C	-6.149026	2.246172	2.033865
H	5.887213	-2.932152	2.060343
H	5.220624	1.157336	1.067836
H	3.128418	-4.386980	0.609411
H	4.764473	-4.607656	1.221343
H	4.479012	-4.466770	-0.508236
H	6.428577	-0.561699	2.364408
H	-0.910309	-1.981732	1.876917
H	-0.568279	-0.038702	-3.276844
H	0.402715	1.226409	-2.516578
H	-0.519953	1.572902	-3.984755
H	-3.311876	2.744037	-2.141712
H	-2.870818	2.281240	-3.789039
H	-1.876919	3.443884	-2.898185
H	3.001043	3.403225	-1.292309
H	4.259042	3.195812	-2.532867
H	2.688825	2.387107	-2.714252
H	-4.587598	2.924054	0.741462
H	-5.589101	1.638617	0.059927
H	0.475040	-0.872194	-1.081227

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	1.787844
S1	N11	1.671795
S1	O5	1.451017
S1	O6	1.439205
F2	C33	1.330990
F3	C33	1.340012
F4	C33	1.331728
O7	C31	1.421187
O7	C24	1.323293
O8	C24	1.200407
O9	C25	1.204886
O10	C32	1.408329
O10	C28	1.324395
N11	C25	1.364318
N11	H52	1.026824
N12	C25	1.392413
N12	C26	1.367370
N12	H40	1.009774
N13	C29	1.450125
N13	C30	1.444248
N13	C27	1.335474
N14	C27	1.336695
N14	C26	1.322719
N15	C26	1.325791
N15	C28	1.320457
N16	C27	1.338717
N16	C28	1.313908
C17	C18	1.401425
C17	C19	1.400413
C18	C22	1.501942
C18	C20	1.396246
C19	C24	1.498561
C19	C21	1.385029
C20	C23	1.379142
C20	H34	1.082164
C21	C23	1.383351
C21	H35	1.081502
C22	H37	1.088637
C22	H38	1.088086
C22	H36	1.085501
C23	H39	1.081680
C29	H42	1.090012
C29	H41	1.089673
C29	H43	1.087216
C30	H46	1.091916
C30	H45	1.091190
C30	H44	1.083966
C31	H47	1.090366
C31	H49	1.090258
C31	H48	1.086209
C32	C33	1.512262
C32	H51	1.093137
C32	H50	1.092703

Total SCF energy

	Value	Units
Total Energy	-2137.11863418	Eh
Nuclear Repulsion	3876.44149451	Eh
Electronic Energy	-6013.56012869	Eh
One Electron Energy	-10647.14810625	Eh
Two Electron Energy	4633.58797756	Eh
Potential Energy	-4266.75030419	Eh
Kinetic Energy	2129.63167001	Eh
Virial Ratio	2.00351561
Dispersion correction	-0.030331079	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.07187	-37.35751	0.71436
y	-0.29982	2.37162	2.07180
z	-22.27222	21.36184	-0.91038
μ [Debye]			6.03187

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2137.11863418	Eh
Final Single Point Energy	-2137.14896526
Nuclear Repulsion	3876.44149451	Eh
Dispersion correction	-0.030331079	Eh

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