triflusulfuron_CONF666_gas

Title:	triflusulfuron_CONF666_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428655
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_CONF666_gas
S	3.056239	0.849324	0.284357
F	-5.466238	-0.820828	-4.253303
F	-4.470933	0.887400	-3.378496
F	-6.531581	0.492704	-2.913542
O	2.876471	1.430391	1.600975
O	3.835296	1.540327	-0.708424
O	2.700995	-0.802301	3.815091
O	1.042098	-0.823107	2.315818
O	1.935159	-0.551653	-2.148378
O	-4.713668	-0.190555	-0.837143
N	1.490081	0.651362	-0.263560
N	-0.217738	-0.223319	-1.570245
N	-2.017822	2.135859	1.943612
N	-1.082956	0.962785	0.223368
N	-2.470032	-0.220717	-1.262715
N	-3.422677	0.975165	0.531617
C	3.664223	-0.817391	0.505610
C	4.590034	-1.394376	-0.374192
C	3.243065	-1.487757	1.660599
C	5.049388	-2.673171	-0.053686
C	3.745519	-2.745975	1.949142
C	5.153427	-0.756198	-1.611390
C	4.643624	-3.342130	1.082054
C	2.198982	-0.966958	2.602127
C	1.151555	-0.062009	-1.375015
C	-1.286441	0.197346	-0.828265
C	-2.188687	1.342629	0.883658
C	-3.482138	0.202998	-0.526027
C	-0.680278	2.501836	2.366250
C	-3.133055	2.630402	2.717899
C	1.806587	-0.336425	4.817137
C	-4.922312	-0.971125	-1.988740
C	-5.351537	-0.084772	-3.142097
H	5.757750	-3.145249	-0.721826
H	3.430812	-3.262076	2.845940
H	5.790571	0.092662	-1.370967
H	4.378337	-0.405844	-2.285520
H	5.760193	-1.486870	-2.143458
H	5.032412	-4.328299	1.297619
H	-0.452672	-0.780113	-2.378344
H	-0.138555	3.037844	1.586820
H	-0.094609	1.627535	2.650688
H	-0.761521	3.157635	3.229670
H	-3.117359	3.721225	2.747049
H	-3.086042	2.258053	3.743108
H	-4.067208	2.306358	2.273061
H	1.412925	0.648218	4.564260
H	0.973571	-1.023619	4.967325
H	2.391778	-0.267224	5.729588
H	-4.032652	-1.532728	-2.274685
H	-5.727416	-1.670487	-1.759112
H	0.729010	0.945005	0.361491

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	1.787886
S1	N11	1.671004
S1	O5	1.450324
S1	O6	1.438760
F2	C33	1.337802
F3	C33	1.332841
F4	C33	1.333499
O7	C31	1.421655
O7	C24	1.323031
O8	C24	1.200436
O9	C25	1.204939
O10	C32	1.406768
O10	C28	1.329791
N11	C25	1.363389
N11	H52	1.027689
N12	C25	1.392515
N12	C26	1.367340
N12	H40	1.009078
N13	C29	1.449685
N13	C30	1.444935
N13	C27	1.334882
N14	C27	1.342723
N14	C26	1.316524
N15	C26	1.328311
N15	C28	1.321591
N16	C27	1.334801
N16	C28	1.310873
C17	C18	1.401460
C17	C19	1.400273
C18	C22	1.501780
C18	C20	1.396083
C19	C24	1.499272
C19	C21	1.385218
C20	C23	1.379150
C20	H34	1.082149
C21	C23	1.383414
C21	H35	1.081502
C22	H38	1.088643
C22	H36	1.088264
C22	H37	1.085340
C23	H39	1.081736
C29	H42	1.090099
C29	H41	1.090082
C29	H43	1.087275
C30	H45	1.091745
C30	H44	1.091325
C30	H46	1.084217
C31	H48	1.090279
C31	H47	1.090155
C31	H49	1.086188
C32	C33	1.516604
C32	H51	1.090884
C32	H50	1.090256

Total SCF energy

	Value	Units
Total Energy	-2137.11795074	Eh
Nuclear Repulsion	3919.65316357	Eh
Electronic Energy	-6056.77111431	Eh
One Electron Energy	-10733.89136062	Eh
Two Electron Energy	4677.12024631	Eh
Potential Energy	-4266.76285949	Eh
Kinetic Energy	2129.64490875	Eh
Virial Ratio	2.00350906
Dispersion correction	-0.030534246	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.01612	-29.28813	-0.27200
y	-0.67636	-0.57780	-1.25416
z	31.59917	-29.73096	1.86821
μ [Debye]			5.76104

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2137.11795074	Eh
Final Single Point Energy	-2137.14848498
Nuclear Repulsion	3919.65316357	Eh
Dispersion correction	-0.030534246	Eh

Report data

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