triflusulfuron_CONF641_gas

Title:	triflusulfuron_CONF641_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428667
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_CONF641_gas
S	2.200228	-0.488498	-1.390563
F	-2.220500	4.186452	0.795119
F	-2.667330	4.080367	-1.305481
F	-0.628467	4.339233	-0.652890
O	2.071289	0.955162	-1.368083
O	2.548352	-1.167415	-2.610327
O	3.025800	2.159617	1.336833
O	1.185481	0.892179	1.448992
O	1.114927	-3.251915	-0.827153
O	-2.816357	1.649646	-0.076358
N	0.696880	-1.012846	-0.871226
N	-0.967793	-2.551080	-0.345344
N	-5.396171	-1.986550	0.605509
N	-3.165830	-2.287655	0.133559
N	-1.821272	-0.389406	-0.236847
N	-4.104157	-0.121342	0.265206
C	3.310498	-0.953162	-0.070945
C	4.191844	-2.037554	-0.180670
C	3.311579	-0.127015	1.059100
C	5.035685	-2.274333	0.905788
C	4.186597	-0.385414	2.101102
C	4.333640	-2.943945	-1.369513
C	5.038913	-1.472547	2.028368
C	2.365956	1.018685	1.265751
C	0.358423	-2.323041	-0.699885
C	-2.021631	-1.702109	-0.143988
C	-4.197766	-1.454729	0.329483
C	-2.910505	0.334185	-0.014196
C	-5.608078	-3.410806	0.697803
C	-6.568566	-1.169956	0.816769
C	2.258847	3.337629	1.560223
C	-1.557137	2.227421	-0.348145
C	-1.784404	3.722477	-0.375429
H	5.717455	-3.112981	0.851875
H	4.198034	0.257457	2.970796
H	3.391790	-3.402467	-1.653918
H	5.039653	-3.737628	-1.131492
H	4.714563	-2.409072	-2.237208
H	5.715541	-1.686723	2.844680
H	-1.193144	-3.528863	-0.237169
H	-6.330111	-3.736460	-0.054513
H	-6.006155	-3.669272	1.681394
H	-4.678187	-3.945560	0.544387
H	-6.976841	-1.346664	1.814189
H	-7.339811	-1.422777	0.085805
H	-6.321852	-0.119128	0.719118
H	2.975660	4.150868	1.622267
H	1.575567	3.523219	0.732609
H	1.690500	3.279595	2.488441
H	-0.820852	1.979954	0.420941
H	-1.159302	1.908115	-1.315586
H	0.007936	-0.298182	-0.622422

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	1.786058
S1	N11	1.674726
S1	O5	1.449581
S1	O6	1.438730
F2	C33	1.332530
F3	C33	1.331405
F4	C33	1.339240
O7	C31	1.423317
O7	C24	1.319914
O8	C24	1.201292
O9	C25	1.204700
O10	C32	1.411852
O10	C28	1.320290
N11	C25	1.364009
N11	H52	1.023373
N12	C25	1.391600
N12	C26	1.368163
N12	H40	1.009230
N13	C30	1.444288
N13	C29	1.442889
N13	C27	1.339850
N14	C27	1.340539
N14	C26	1.314948
N15	C26	1.331148
N15	C28	1.326494
N16	C27	1.338213
N16	C28	1.307813
C17	C18	1.401683
C17	C19	1.399829
C18	C22	1.501665
C18	C20	1.395895
C19	C24	1.499845
C19	C21	1.384989
C20	C23	1.379513
C20	H34	1.082149
C21	C23	1.383326
C21	H35	1.081564
C22	H37	1.088596
C22	H38	1.088157
C22	H36	1.085454
C23	H39	1.081694
C29	H41	1.092411
C29	H42	1.092118
C29	H43	1.083603
C30	H45	1.092266
C30	H44	1.092136
C30	H46	1.083809
C31	H49	1.089943
C31	H48	1.089156
C31	H47	1.085831
C32	C33	1.512477
C32	H51	1.093696
C32	H50	1.093091

Total SCF energy

	Value	Units
Total Energy	-2137.12023042	Eh
Nuclear Repulsion	3967.29205173	Eh
Electronic Energy	-6104.41228215	Eh
One Electron Energy	-10829.00183196	Eh
Two Electron Energy	4724.58954980	Eh
Potential Energy	-4266.74820276	Eh
Kinetic Energy	2129.62797234	Eh
Virial Ratio	2.00351811
Dispersion correction	-0.030098382	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.11399	-0.74776	-0.63377
y	-27.74731	26.71741	-1.02990
z	10.20700	-8.51011	1.69689
μ [Debye]			5.29634

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2137.12023042	Eh
Final Single Point Energy	-2137.15032881
Nuclear Repulsion	3967.29205173	Eh
Dispersion correction	-0.030098382	Eh

Report data

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