triflusulfuron_CONF776_gas

Title:	triflusulfuron_CONF776_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428626
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_CONF776_gas
S	2.233067	-2.316730	-0.835845
F	-6.814829	2.140996	2.030868
F	-5.500934	3.788437	2.464357
F	-5.989180	2.366544	4.012220
O	2.256143	-1.895325	-2.222777
O	2.146596	-3.714954	-0.505232
O	4.024843	0.657931	-2.633555
O	2.215475	0.953807	-1.352036
O	1.154295	-2.073502	1.979093
O	-4.323150	1.776439	0.972197
N	0.904801	-1.515370	-0.217122
N	-0.614488	-0.810292	1.391853
N	-1.947398	0.736282	-2.731916
N	-1.243475	-0.043785	-0.704392
N	-2.484253	0.469364	1.229528
N	-3.181076	1.296616	-0.867863
C	3.638989	-1.567435	-0.028936
C	4.359954	-2.227581	0.974777
C	4.058368	-0.328373	-0.530200
C	5.495937	-1.579106	1.463640
C	5.207164	0.263330	-0.032651
C	4.042913	-3.578528	1.550053
C	5.920213	-0.361210	0.975171
C	3.296136	0.468959	-1.545978
C	0.545391	-1.522498	1.097546
C	-1.468796	-0.105535	0.590889
C	-2.135875	0.670263	-1.412344
C	-3.286934	1.154085	0.431548
C	-0.802362	0.083825	-3.336501
C	-2.838070	1.476552	-3.596171
C	3.432518	1.415279	-3.680435
C	-4.526248	1.640258	2.358982
C	-5.724045	2.497250	2.706512
H	6.065726	-2.063557	2.245664
H	5.541939	1.213024	-0.427364
H	3.021237	-3.645335	1.909938
H	4.711734	-3.774728	2.386353
H	4.187197	-4.369848	0.817009
H	6.813946	0.100904	1.372373
H	-0.852179	-0.809861	2.372502
H	0.137936	0.501633	-2.975898
H	-0.855052	0.230728	-4.412628
H	-0.796183	-0.989124	-3.144203
H	-3.252326	0.820586	-4.363682
H	-2.304185	2.290115	-4.090934
H	-3.653621	1.896477	-3.018274
H	2.528737	0.931498	-4.050913
H	3.187785	2.428006	-3.359775
H	4.171842	1.453292	-4.475160
H	-4.727786	0.602703	2.637982
H	-3.661416	1.978487	2.934819
H	0.358095	-0.932011	-0.861259

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	1.785822
S1	N11	1.670116
S1	O5	1.449722
S1	O6	1.439379
F2	C33	1.331624
F3	C33	1.332509
F4	C33	1.338751
O7	C31	1.421402
O7	C24	1.322705
O8	C24	1.200216
O9	C25	1.204780
O10	C32	1.408179
O10	C28	1.324149
N11	C25	1.362930
N11	H52	1.026697
N12	C25	1.392542
N12	C26	1.366773
N12	H40	1.009044
N13	C29	1.449942
N13	C30	1.445072
N13	C27	1.334598
N14	C27	1.344410
N14	C26	1.316182
N15	C26	1.330234
N15	C28	1.322842
N16	C27	1.334625
N16	C28	1.311484
C17	C18	1.401079
C17	C19	1.400864
C18	C22	1.502170
C18	C20	1.396411
C19	C24	1.499514
C19	C21	1.384702
C20	C23	1.379088
C20	H34	1.082088
C21	C23	1.383544
C21	H35	1.081569
C22	H37	1.088675
C22	H38	1.088282
C22	H36	1.085266
C23	H39	1.081701
C29	H41	1.090302
C29	H43	1.090063
C29	H42	1.087385
C30	H45	1.091654
C30	H44	1.091317
C30	H46	1.084170
C31	H48	1.090107
C31	H47	1.090008
C31	H49	1.086109
C32	C33	1.513251
C32	H50	1.093151
C32	H51	1.092667

Total SCF energy

	Value	Units
Total Energy	-2137.11966470	Eh
Nuclear Repulsion	3857.82102349	Eh
Electronic Energy	-5994.94068819	Eh
One Electron Energy	-10609.93579076	Eh
Two Electron Energy	4614.99510257	Eh
Potential Energy	-4266.75668048	Eh
Kinetic Energy	2129.63701578	Eh
Virial Ratio	2.00351358
Dispersion correction	-0.029653547	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.07539	-35.94312	1.13227
y	-9.53619	10.55706	1.02087
z	-25.44306	24.69108	-0.75198
μ [Debye]			4.32082

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2137.1196647	Eh
Final Single Point Energy	-2137.14931825
Nuclear Repulsion	3857.82102349	Eh
Dispersion correction	-0.029653547	Eh

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