triflusulfuron_CONF639_gas

Title:	triflusulfuron_CONF639_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428669
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_CONF639_gas
S	2.203719	-0.505916	-1.349501
F	-2.689011	4.036765	-1.357189
F	-0.657346	4.329515	-0.694885
F	-2.257826	4.181294	0.744529
O	2.066924	0.937485	-1.351839
O	2.558470	-1.204263	-2.556644
O	3.010350	2.191977	1.328387
O	1.172923	0.922312	1.464184
O	1.131205	-3.265529	-0.747615
O	-2.824412	1.629334	-0.090805
N	0.703049	-1.029291	-0.825108
N	-0.957942	-2.567542	-0.288324
N	-5.392749	-2.004699	0.635848
N	-3.159293	-2.305522	0.177117
N	-1.819814	-0.407885	-0.215287
N	-4.105869	-0.140877	0.272411
C	3.312307	-0.941967	-0.018877
C	4.200089	-2.023065	-0.107420
C	3.302831	-0.099045	1.098793
C	5.037554	-2.240424	0.988033
C	4.171402	-0.338890	2.150418
C	4.355273	-2.945301	-1.282439
C	5.028859	-1.423244	2.099264
C	2.353438	1.047982	1.281120
C	0.369538	-2.338756	-0.637731
C	-2.016061	-1.719910	-0.104093
C	-4.195001	-1.473325	0.356471
C	-2.912671	0.314879	-0.008621
C	-5.600490	-3.427704	0.752208
C	-6.567541	-1.188251	0.833926
C	2.239727	3.373632	1.517132
C	-1.567467	2.211677	-0.363816
C	-1.808419	3.704024	-0.415717
H	5.723910	-3.076223	0.950267
H	4.174334	0.316634	3.010672
H	5.069509	-3.727270	-1.030605
H	4.732460	-2.419310	-2.157191
H	3.419163	-3.418483	-1.562314
H	5.700454	-1.622854	2.923356
H	-1.178878	-3.544807	-0.167067
H	-4.669973	-3.962621	0.603087
H	-6.325165	-3.766668	0.008435
H	-5.993518	-3.671429	1.741667
H	-7.340206	-1.460659	0.111683
H	-6.325651	-0.138850	0.712000
H	-6.971521	-1.344273	1.836588
H	1.561285	3.536431	0.680604
H	1.665933	3.338443	2.443254
H	2.954890	4.189610	1.562517
H	-0.833923	1.981149	0.412998
H	-1.161805	1.881516	-1.324362
H	0.007363	-0.315035	-0.593427

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	1.785964
S1	N11	1.673595
S1	O5	1.449871
S1	O6	1.439003
F2	C33	1.331363
F3	C33	1.339456
F4	C33	1.332638
O7	C31	1.423304
O7	C24	1.320035
O8	C24	1.201216
O9	C25	1.204624
O10	C32	1.411938
O10	C28	1.319976
N11	C25	1.364199
N11	H52	1.023629
N12	C25	1.391629
N12	C26	1.368224
N12	H40	1.009239
N13	C30	1.444285
N13	C29	1.442789
N13	C27	1.339780
N14	C27	1.340675
N14	C26	1.314914
N15	C26	1.331273
N15	C28	1.326437
N16	C27	1.338069
N16	C28	1.307828
C17	C18	1.401702
C17	C19	1.399926
C18	C22	1.501756
C18	C20	1.395926
C19	C24	1.500087
C19	C21	1.384867
C20	C23	1.379381
C20	H34	1.082160
C21	C23	1.383356
C21	H35	1.081553
C22	H36	1.088590
C22	H37	1.088176
C22	H38	1.085603
C23	H39	1.081671
C29	H42	1.092359
C29	H43	1.092201
C29	H41	1.083621
C30	H46	1.092188
C30	H44	1.092178
C30	H45	1.083798
C31	H48	1.090037
C31	H47	1.089296
C31	H49	1.085973
C32	C33	1.512564
C32	H51	1.093717
C32	H50	1.093010

Total SCF energy

	Value	Units
Total Energy	-2137.12019525	Eh
Nuclear Repulsion	3967.26465715	Eh
Electronic Energy	-6104.38485240	Eh
One Electron Energy	-10828.94807882	Eh
Two Electron Energy	4724.56322642	Eh
Potential Energy	-4266.74643942	Eh
Kinetic Energy	2129.62624417	Eh
Virial Ratio	2.00351890
Dispersion correction	-0.030105714	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.26138	-0.89792	-0.63654
y	-27.53945	26.53666	-1.00278
z	10.59388	-8.88958	1.70429
μ [Debye]			5.28020

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2137.12019525	Eh
Final Single Point Energy	-2137.15030096
Nuclear Repulsion	3967.26465715	Eh
Dispersion correction	-0.030105714	Eh

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