triflusulfuron_CONF867_gas

Title:	triflusulfuron_CONF867_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428600
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_CONF867_gas
S	1.942796	-2.689247	0.451308
F	-5.244905	4.732634	-0.709460
F	-3.744450	4.951304	-2.245058
F	-3.251268	3.954112	-0.407035
O	2.063587	-3.955849	-0.222387
O	1.403088	-2.629851	1.796207
O	1.622402	0.245658	1.687613
O	2.816920	-0.222337	3.517555
O	2.045933	-1.515646	-2.365318
O	-3.582487	2.133573	-2.479989
N	0.895721	-1.704680	-0.407236
N	0.065884	-0.453671	-2.175732
N	-2.998229	-0.455568	1.261341
N	-1.439756	-0.465485	-0.408597
N	-1.795389	0.832560	-2.344718
N	-3.355333	0.894283	-0.577201
C	3.513195	-1.839366	0.445735
C	4.567397	-2.259330	-0.379483
C	3.692169	-0.822028	1.393010
C	5.784998	-1.592679	-0.234678
C	4.932490	-0.217367	1.522812
C	4.525380	-3.378082	-1.381101
C	5.974637	-0.592896	0.695853
C	2.654901	-0.284408	2.333487
C	1.084702	-1.270236	-1.682730
C	-1.098293	-0.021406	-1.608479
C	-2.598190	0.003601	0.070319
C	-2.894496	1.259655	-1.752703
C	-2.292059	-1.561181	1.882308
C	-4.240189	-0.022468	1.862454
C	0.615744	0.840035	2.495622
C	-4.677020	2.804913	-1.905071
C	-4.216506	4.125225	-1.312435
H	6.609376	-1.888976	-0.869968
H	5.077228	0.548962	2.271702
H	5.451497	-3.376494	-1.953374
H	3.699887	-3.282892	-2.078725
H	4.438662	-4.347554	-0.894526
H	6.939322	-0.112089	0.786592
H	0.245404	-0.086814	-3.099284
H	-2.305129	-2.454806	1.256986
H	-2.783426	-1.798921	2.822139
H	-1.253071	-1.320932	2.101075
H	-5.041677	-0.747223	1.699826
H	-4.547981	0.930564	1.446490
H	-4.099795	0.098332	2.935989
H	-0.170527	1.151273	1.813055
H	0.215843	0.132429	3.222265
H	0.996885	1.709481	3.032030
H	-5.384908	3.004006	-2.710332
H	-5.171475	2.210599	-1.136101
H	0.047122	-1.398923	0.079645

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	1.785632
S1	N11	1.674167
S1	O6	1.450368
S1	O5	1.439700
F2	C33	1.337957
F3	C33	1.332302
F4	C33	1.334434
O7	C31	1.421099
O7	C24	1.328223
O8	C24	1.196712
O9	C25	1.204208
O10	C32	1.406851
O10	C28	1.328913
N11	C25	1.360640
N11	H52	1.025017
N12	C25	1.395643
N12	C26	1.365261
N12	H40	1.009832
N13	C29	1.451432
N13	C30	1.446159
N13	C27	1.337685
N14	C27	1.338421
N14	C26	1.324205
N15	C26	1.325613
N15	C28	1.319442
N16	C27	1.336362
N16	C28	1.314410
C17	C18	1.403102
C17	C19	1.401549
C18	C22	1.502202
C18	C20	1.395688
C19	C24	1.499819
C19	C21	1.385951
C20	C23	1.378919
C20	H34	1.082120
C21	C23	1.382372
C21	H35	1.081224
C22	H36	1.088665
C22	H38	1.088187
C22	H37	1.084979
C23	H39	1.081677
C29	H41	1.090763
C29	H43	1.088611
C29	H42	1.086851
C30	H44	1.092749
C30	H46	1.089395
C30	H45	1.084450
C31	H49	1.090384
C31	H48	1.090246
C31	H47	1.086733
C32	C33	1.518721
C32	H50	1.090499
C32	H51	1.090417

Total SCF energy

	Value	Units
Total Energy	-2137.11371783	Eh
Nuclear Repulsion	3945.06604497	Eh
Electronic Energy	-6082.17976281	Eh
One Electron Energy	-10783.71006038	Eh
Two Electron Energy	4701.53029757	Eh
Potential Energy	-4266.75092396	Eh
Kinetic Energy	2129.63720612	Eh
Virial Ratio	2.00351070
Dispersion correction	-0.031866790	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.17623	-15.74792	-1.57169
y	-22.68566	23.49088	0.80522
z	14.50243	-14.36692	0.13551
μ [Debye]			4.50189

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2137.11371783	Eh
Final Single Point Energy	-2137.14558462
Nuclear Repulsion	3945.06604497	Eh
Dispersion correction	-0.031866790	Eh

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