triflusulfuron_CONF652_gas

Title:	triflusulfuron_CONF652_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428664
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_CONF652_gas
S	1.996592	-2.468608	-0.036376
F	-4.973174	4.598980	1.262366
F	-2.940603	3.951570	1.512899
F	-4.145663	4.415573	3.247469
O	1.768418	-2.761446	-1.438083
O	2.054080	-3.533822	0.929905
O	3.319979	-0.741301	-3.301747
O	1.707328	0.152745	-2.035748
O	1.360733	-0.928983	2.479429
O	-4.638925	1.813802	0.872775
N	0.736652	-1.440342	0.349484
N	-0.598136	-0.117621	1.719557
N	-2.658978	-0.644216	-2.358217
N	-1.597532	-0.401459	-0.352296
N	-2.614280	0.866140	1.350651
N	-3.691911	0.620439	-0.731408
C	3.466479	-1.460898	0.070514
C	4.374584	-1.581370	1.131548
C	3.727391	-0.619404	-1.017464
C	5.529466	-0.799839	1.063010
C	4.900342	0.116272	-1.053591
C	4.239083	-2.493940	2.316778
C	5.796405	0.033273	-0.003079
C	2.773511	-0.385613	-2.150180
C	0.573849	-0.855405	1.569988
C	-1.635188	0.113436	0.858999
C	-2.659431	-0.127293	-1.127827
C	-3.597470	1.078470	0.493269
C	-1.534329	-1.441536	-2.809079
C	-3.740475	-0.410159	-3.287558
C	2.546774	-0.519535	-4.473256
C	-4.637755	2.424963	2.139763
C	-4.166303	3.863156	2.028431
H	6.241771	-0.866379	1.874962
H	5.110710	0.758762	-1.897624
H	5.043469	-2.285265	3.020006
H	4.314184	-3.540284	2.026788
H	3.294264	-2.363732	2.834678
H	6.709104	0.613393	-0.022144
H	-0.687573	0.323227	2.622870
H	-0.608486	-0.866256	-2.820413
H	-1.741313	-1.781231	-3.821105
H	-1.382718	-2.322160	-2.184663
H	-4.511034	0.190735	-2.817776
H	-4.178731	-1.357451	-3.606424
H	-3.377665	0.116196	-4.172449
H	2.312323	0.536652	-4.607791
H	3.156576	-0.865655	-5.302754
H	1.617360	-1.088611	-4.445283
H	-5.668577	2.417815	2.496725
H	-4.010456	1.893586	2.856235
H	0.049320	-1.229930	-0.382869

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	1.785349
S1	N11	1.671427
S1	O5	1.450034
S1	O6	1.439335
F2	C33	1.333917
F3	C33	1.332641
F4	C33	1.338523
O7	C31	1.421077
O7	C24	1.323347
O8	C24	1.199863
O9	C25	1.204858
O10	C32	1.406690
O10	C28	1.330175
N11	C25	1.363190
N11	H52	1.026177
N12	C25	1.392927
N12	C26	1.367269
N12	H40	1.009119
N13	C29	1.450459
N13	C30	1.445024
N13	C27	1.334567
N14	C27	1.343222
N14	C26	1.316727
N15	C26	1.329250
N15	C28	1.321685
N16	C27	1.335015
N16	C28	1.310933
C17	C18	1.401771
C17	C19	1.399958
C18	C22	1.501970
C18	C20	1.396152
C19	C24	1.499197
C19	C21	1.385041
C20	C23	1.379086
C20	H34	1.082161
C21	C23	1.383255
C21	H35	1.081406
C22	H36	1.088628
C22	H37	1.088380
C22	H38	1.085291
C23	H39	1.081629
C29	H43	1.090128
C29	H41	1.090074
C29	H42	1.087397
C30	H46	1.091656
C30	H45	1.091378
C30	H44	1.084219
C31	H47	1.090228
C31	H49	1.090156
C31	H48	1.086151
C32	C33	1.517584
C32	H50	1.090902
C32	H51	1.090503

Total SCF energy

	Value	Units
Total Energy	-2137.11859016	Eh
Nuclear Repulsion	3905.34471211	Eh
Electronic Energy	-6042.46330227	Eh
One Electron Energy	-10705.36075470	Eh
Two Electron Energy	4662.89745243	Eh
Potential Energy	-4266.74864507	Eh
Kinetic Energy	2129.63005491	Eh
Virial Ratio	2.00351635
Dispersion correction	-0.030015209	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.67065	-22.53777	0.13288
y	-23.24233	23.61283	0.37051
z	-22.93874	21.75188	-1.18686
μ [Debye]			3.17835

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2137.11859016	Eh
Final Single Point Energy	-2137.14860537
Nuclear Repulsion	3905.34471211	Eh
Dispersion correction	-0.030015209	Eh

Report data

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