triflusulfuron_CONF654_gas

Title:	triflusulfuron_CONF654_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428662
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_CONF654_gas
S	1.986863	-2.532448	-0.210958
F	-2.742171	3.923103	1.644917
F	-3.895699	4.417056	3.405324
F	-4.759134	4.634815	1.439013
O	1.742188	-2.721273	-1.627415
O	2.080019	-3.670406	0.664694
O	3.196409	-0.604906	-3.321079
O	1.579117	0.246764	-2.030512
O	1.385706	-1.166937	2.411464
O	-4.533674	1.854971	1.024124
N	0.716334	-1.556747	0.268489
N	-0.557325	-0.261307	1.719605
N	-2.725745	-0.569491	-2.327870
N	-1.606763	-0.432410	-0.340955
N	-2.537720	0.814364	1.425715
N	-3.668414	0.679530	-0.637528
C	3.423648	-1.486957	-0.040191
C	4.348567	-1.647972	1.000681
C	3.613344	-0.525786	-1.039129
C	5.440177	-0.778514	1.011743
C	4.723476	0.301135	-0.998513
C	4.287133	-2.688855	2.081112
C	5.629623	0.182640	0.039983
C	2.650660	-0.277073	-2.162358
C	0.588842	-1.026682	1.518560
C	-1.599358	0.041859	0.887485
C	-2.674850	-0.093192	-1.082213
C	-3.529969	1.092970	0.598432
C	-1.643761	-1.390307	-2.835905
C	-3.827575	-0.274443	-3.215621
C	2.404869	-0.400291	-4.483588
C	-4.471731	2.447304	2.298240
C	-3.959466	3.871190	2.185042
H	6.163941	-0.874265	1.810528
H	4.877306	1.040038	-1.773353
H	3.353706	-2.652948	2.634444
H	5.104004	-2.525848	2.782037
H	4.391487	-3.693691	1.676427
H	6.492404	0.833666	0.083205
H	-0.618145	0.143488	2.641944
H	-0.697596	-0.849028	-2.847867
H	-1.886495	-1.681915	-3.855186
H	-1.511610	-2.299724	-2.249024
H	-4.307394	-1.197790	-3.544906
H	-3.475288	0.263734	-4.097563
H	-4.562067	0.338347	-2.705318
H	2.132999	0.648173	-4.607940
H	3.017769	-0.719970	-5.321270
H	1.496255	-1.002082	-4.449876
H	-5.489516	2.466578	2.690270
H	-3.836708	1.887910	2.986057
H	0.019303	-1.295134	-0.438413

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	1.785095
S1	N11	1.672156
S1	O5	1.449783
S1	O6	1.438886
F2	C33	1.332755
F3	C33	1.338329
F4	C33	1.333848
O7	C31	1.421207
O7	C24	1.322101
O8	C24	1.199997
O9	C25	1.204965
O10	C32	1.406438
O10	C28	1.330144
N11	C25	1.363782
N11	H52	1.026647
N12	C25	1.392809
N12	C26	1.367540
N12	H40	1.009092
N13	C29	1.450010
N13	C30	1.445401
N13	C27	1.334583
N14	C27	1.343630
N14	C26	1.316834
N15	C26	1.329278
N15	C28	1.321581
N16	C27	1.334921
N16	C28	1.310609
C17	C18	1.401719
C17	C19	1.399182
C18	C22	1.501513
C18	C20	1.395597
C19	C24	1.500087
C19	C21	1.384861
C20	C23	1.379864
C20	H34	1.082155
C21	C23	1.383336
C21	H35	1.081674
C22	H37	1.088644
C22	H38	1.088281
C22	H36	1.085703
C23	H39	1.081709
C29	H43	1.090382
C29	H41	1.090117
C29	H42	1.087607
C30	H45	1.091587
C30	H44	1.091432
C30	H46	1.084158
C31	H49	1.090352
C31	H47	1.090254
C31	H48	1.086072
C32	C33	1.517459
C32	H50	1.090846
C32	H51	1.090536

Total SCF energy

	Value	Units
Total Energy	-2137.11857826	Eh
Nuclear Repulsion	3916.93083109	Eh
Electronic Energy	-6054.04940936	Eh
One Electron Energy	-10728.51472378	Eh
Two Electron Energy	4674.46531442	Eh
Potential Energy	-4266.74625216	Eh
Kinetic Energy	2129.62767389	Eh
Virial Ratio	2.00351747
Dispersion correction	-0.030276430	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.99967	-20.95031	0.04936
y	-22.72899	23.18458	0.45560
z	-23.55746	22.47397	-1.08349
μ [Debye]			2.99022

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2137.11857826	Eh
Final Single Point Energy	-2137.1488547
Nuclear Repulsion	3916.93083109	Eh
Dispersion correction	-0.030276430	Eh

Report data

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