triflusulfuron_CONF859_gas

Title:	triflusulfuron_CONF859_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428605
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_CONF859_gas
S	2.511644	-0.864822	1.696927
F	-1.741599	4.288808	-0.311535
F	-3.863440	4.625452	-0.521334
F	-2.923346	2.944171	-1.500319
O	2.767815	-1.790289	2.769769
O	2.507050	0.560495	1.950746
O	1.738081	0.991965	-0.784417
O	3.598727	2.220221	-0.587510
O	1.247680	-3.316071	0.452677
O	-2.253504	1.825143	0.966353
N	0.969251	-1.146904	1.087682
N	-0.758301	-2.367244	0.103595
N	-5.043481	-1.240182	-0.981575
N	-2.890063	-1.825329	-0.438870
N	-1.484527	-0.209207	0.550572
N	-3.703613	0.345531	0.007347
C	3.616359	-1.179933	0.326564
C	4.381538	-2.354163	0.250524
C	3.776294	-0.147815	-0.608286
C	5.265694	-2.461858	-0.824096
C	4.697196	-0.287335	-1.634036
C	4.374173	-3.489260	1.234978
C	5.427279	-1.455080	-1.752963
C	3.041887	1.161493	-0.612293
C	0.561172	-2.331704	0.560224
C	-1.742087	-1.424050	0.076438
C	-3.855929	-0.905379	-0.461488
C	-2.515980	0.616439	0.479192
C	-5.312146	-2.561592	-1.498737
C	-6.150061	-0.315779	-1.047268
C	0.935748	2.168214	-0.766168
C	-3.213685	2.847209	0.847348
C	-2.927295	3.681567	-0.387931
H	5.855034	-3.365061	-0.914104
H	4.838049	0.520872	-2.338490
H	4.785735	-3.186237	2.195717
H	4.993438	-4.297361	0.848935
H	3.378637	-3.882189	1.411880
H	6.134966	-1.572693	-2.562729
H	-1.020663	-3.261927	-0.282828
H	-4.436048	-3.192257	-1.406323
H	-5.595547	-2.502178	-2.551656
H	-6.137813	-3.021093	-0.951058
H	-6.528495	-0.262320	-2.069663
H	-5.840288	0.675533	-0.738904
H	-6.966341	-0.647453	-0.401123
H	-0.068035	1.845471	-1.020550
H	0.934826	2.620210	0.225321
H	1.279909	2.901951	-1.494230
H	-4.229938	2.456047	0.798621
H	-3.116494	3.477136	1.732122
H	0.324731	-0.352149	1.070559

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	1.788179
S1	N11	1.682179
S1	O6	1.447748
S1	O5	1.439827
F2	C33	1.334336
F3	C33	1.336070
F4	C33	1.334607
O7	C31	1.423950
O7	C24	1.326000
O8	C24	1.196491
O9	C25	1.204922
O10	C32	1.407384
O10	C28	1.329355
N11	C25	1.359592
N11	H52	1.023394
N12	C25	1.396704
N12	C26	1.363153
N12	H40	1.009264
N13	C29	1.444217
N13	C30	1.443383
N13	C27	1.338978
N14	C27	1.334060
N14	C26	1.320763
N15	C26	1.329279
N15	C28	1.323133
N16	C27	1.344538
N16	C28	1.306331
C17	C18	1.403601
C17	C19	1.401710
C18	C22	1.502548
C18	C20	1.395757
C19	C24	1.501219
C19	C21	1.385529
C20	C23	1.379313
C20	H34	1.082219
C21	C23	1.382314
C21	H35	1.081339
C22	H37	1.088828
C22	H36	1.088221
C22	H38	1.084795
C23	H39	1.081839
C29	H43	1.092163
C29	H42	1.092009
C29	H41	1.083433
C30	H46	1.092623
C30	H44	1.091495
C30	H45	1.083396
C31	H48	1.089657
C31	H49	1.089445
C31	H47	1.084644
C32	C33	1.517922
C32	H51	1.090449
C32	H50	1.090024

Total SCF energy

	Value	Units
Total Energy	-2137.11554760	Eh
Nuclear Repulsion	3965.07710961	Eh
Electronic Energy	-6102.19265721	Eh
One Electron Energy	-10824.35197227	Eh
Two Electron Energy	4722.15931506	Eh
Potential Energy	-4266.74262680	Eh
Kinetic Energy	2129.62707920	Eh
Virial Ratio	2.00351633
Dispersion correction	-0.030808066	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.93998	-0.32665	-3.26662
y	-25.06425	24.25129	-0.81297
z	-6.12745	4.60244	-1.52501
μ [Debye]			9.39345

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2137.1155476	Eh
Final Single Point Energy	-2137.14635567
Nuclear Repulsion	3965.07710961	Eh
Dispersion correction	-0.030808066	Eh

Report data

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