triflusulfuron_CONF662_gas

Title:	triflusulfuron_CONF662_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428657
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_CONF662_gas
S	2.093492	-2.397315	-0.859050
F	-3.956864	2.938251	4.379599
F	-4.612833	4.021965	2.634803
F	-2.680930	3.081496	2.641450
O	1.991136	-2.106981	-2.276263
O	2.233874	-3.756258	-0.407439
O	3.334823	0.568485	-2.978660
O	1.536691	0.796552	-1.667051
O	1.189562	-1.991472	1.973894
O	-4.505612	1.579157	1.132105
N	0.689827	-1.734334	-0.232298
N	-0.711431	-0.914465	1.433058
N	-2.510907	0.160312	-2.667353
N	-1.577636	-0.398691	-0.657809
N	-2.609471	0.322667	1.331788
N	-3.546253	0.905879	-0.748986
C	3.388726	-1.370928	-0.179868
C	4.231524	-1.808672	0.851087
C	3.556799	-0.113928	-0.770980
C	5.215169	-0.916212	1.279945
C	4.561789	0.729151	-0.327732
C	4.189926	-3.155944	1.512923
C	5.382317	0.329832	0.711624
C	2.666822	0.433863	-1.846262
C	0.458311	-1.591001	1.103883
C	-1.659812	-0.312744	0.653393
C	-2.553123	0.231350	-1.334905
C	-3.506182	0.911192	0.561153
C	-1.429888	-0.548054	-3.324024
C	-3.521814	0.769713	-3.501043
C	2.609484	1.067878	-4.094874
C	-4.573985	1.656337	2.535295
C	-3.943677	2.941871	3.040792
H	5.871879	-1.223822	2.083166
H	4.698623	1.697937	-0.788942
H	4.922891	-3.181560	2.317350
H	4.433272	-3.954346	0.814980
H	3.214741	-3.375357	1.936195
H	6.160775	0.989253	1.071303
H	-0.843722	-0.794461	2.426282
H	-1.423498	-1.608946	-3.070430
H	-0.459096	-0.125906	-3.066555
H	-1.567585	-0.459793	-4.399340
H	-4.011159	0.014062	-4.118519
H	-3.074031	1.514978	-4.160983
H	-4.269926	1.255739	-2.884951
H	2.194290	2.056828	-3.900583
H	3.323093	1.124968	-4.911686
H	1.801784	0.388662	-4.367993
H	-5.632833	1.659485	2.798063
H	-4.091490	0.806940	3.019171
H	0.051826	-1.262345	-0.882932

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	1.786726
S1	N11	1.674108
S1	O5	1.450263
S1	O6	1.438883
F2	C33	1.338877
F3	C33	1.333867
F4	C33	1.331728
O7	C31	1.421775
O7	C24	1.321618
O8	C24	1.200357
O9	C25	1.205000
O10	C32	1.406973
O10	C28	1.330798
N11	C25	1.363644
N11	H52	1.026228
N12	C25	1.390810
N12	C26	1.367250
N12	H40	1.009156
N13	C29	1.449690
N13	C30	1.445110
N13	C27	1.335008
N14	C27	1.344242
N14	C26	1.316583
N15	C26	1.328841
N15	C28	1.320731
N16	C27	1.335888
N16	C28	1.310762
C17	C18	1.401712
C17	C19	1.399182
C18	C22	1.501632
C18	C20	1.395694
C19	C24	1.499455
C19	C21	1.384650
C20	C23	1.379693
C20	H34	1.082153
C21	C23	1.383106
C21	H35	1.081658
C22	H36	1.088576
C22	H37	1.088020
C22	H38	1.085489
C23	H39	1.081759
C29	H41	1.090799
C29	H42	1.089466
C29	H43	1.087683
C30	H44	1.091670
C30	H45	1.091536
C30	H46	1.084187
C31	H49	1.090095
C31	H47	1.090026
C31	H48	1.086130
C32	C33	1.518359
C32	H50	1.090970
C32	H51	1.090143

Total SCF energy

	Value	Units
Total Energy	-2137.11808346	Eh
Nuclear Repulsion	3937.10784407	Eh
Electronic Energy	-6074.22592753	Eh
One Electron Energy	-10768.87839191	Eh
Two Electron Energy	4694.65246438	Eh
Potential Energy	-4266.75056806	Eh
Kinetic Energy	2129.63248461	Eh
Virial Ratio	2.00351497
Dispersion correction	-0.030599728	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.16306	-21.19606	-0.03301
y	-13.47543	14.33372	0.85829
z	-28.11077	27.22196	-0.88881
μ [Debye]			3.14170

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2137.11808346	Eh
Final Single Point Energy	-2137.14868318
Nuclear Repulsion	3937.10784407	Eh
Dispersion correction	-0.030599728	Eh

Report data

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