triflusulfuron_CONF798_gas

Title:	triflusulfuron_CONF798_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428615
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_CONF798_gas
S	2.274954	-2.325537	-1.192666
F	-5.543534	3.115642	3.263393
F	-6.709650	1.423336	2.615339
F	-6.998182	3.349527	1.687518
O	2.296365	-1.594517	-2.445611
O	2.241632	-3.764152	-1.197544
O	3.953477	1.014155	-2.187902
O	2.110875	0.992553	-0.918953
O	1.238376	-2.717568	1.600343
O	-4.123227	1.322702	1.728434
N	0.911178	-1.732934	-0.426516
N	-0.529789	-1.343916	1.357740
N	-1.925513	1.123934	-2.270684
N	-1.203238	-0.127571	-0.500450
N	-2.340835	0.004523	1.563292
N	-3.080306	1.278635	-0.280629
C	3.630211	-1.735429	-0.187952
C	4.361085	-2.583065	0.655986
C	3.974168	-0.387341	-0.337342
C	5.423501	-2.009248	1.356298
C	5.048715	0.133498	0.364254
C	4.122655	-4.052061	0.856040
C	5.765947	-0.679610	1.223109
C	3.208884	0.585492	-1.182907
C	0.602351	-1.994229	0.876577
C	-1.383667	-0.453613	0.768786
C	-2.075001	0.757810	-0.995164
C	-3.148885	0.858140	0.962079
C	-0.820759	0.596442	-3.048165
C	-2.774413	2.115467	-2.889456
C	3.357576	1.951153	-3.074885
C	-5.046044	2.209464	1.141430
C	-6.080157	2.520168	2.200003
H	5.997984	-2.639967	2.022030
H	5.321393	1.173316	0.244324
H	4.803163	-4.422904	1.620577
H	4.304763	-4.618469	-0.054776
H	3.106812	-4.261931	1.176833
H	6.599954	-0.276476	1.781740
H	-0.732457	-1.539777	2.327458
H	-0.907616	0.972852	-4.064606
H	-0.840236	-0.492148	-3.090018
H	0.141870	0.906843	-2.641766
H	-3.216775	1.717298	-3.803786
H	-2.202391	3.009769	-3.145435
H	-3.572480	2.398911	-2.212970
H	4.121860	2.196270	-3.806611
H	2.498224	1.513713	-3.583517
H	3.042067	2.857112	-2.556869
H	-4.568523	3.137260	0.815518
H	-5.540185	1.764861	0.273859
H	0.361227	-1.016295	-0.913729

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	1.787288
S1	N11	1.672737
S1	O5	1.450765
S1	O6	1.439009
F2	C33	1.331673
F3	C33	1.331092
F4	C33	1.339122
O7	C31	1.421197
O7	C24	1.322190
O8	C24	1.200414
O9	C25	1.204817
O10	C32	1.408017
O10	C28	1.323805
N11	C25	1.364441
N11	H52	1.026350
N12	C25	1.391462
N12	C26	1.366973
N12	H40	1.009846
N13	C29	1.450243
N13	C30	1.444523
N13	C27	1.335419
N14	C27	1.337390
N14	C26	1.322807
N15	C26	1.325632
N15	C28	1.320251
N16	C27	1.338827
N16	C28	1.313713
C17	C18	1.401747
C17	C19	1.399273
C18	C22	1.501606
C18	C20	1.395862
C19	C24	1.499014
C19	C21	1.384977
C20	C23	1.379473
C20	H34	1.082144
C21	C23	1.383184
C21	H35	1.081646
C22	H36	1.088638
C22	H37	1.087919
C22	H38	1.085767
C23	H39	1.081736
C29	H43	1.090029
C29	H42	1.089568
C29	H41	1.087373
C30	H45	1.092021
C30	H44	1.090973
C30	H46	1.083921
C31	H49	1.090251
C31	H48	1.090205
C31	H47	1.086110
C32	C33	1.512119
C32	H50	1.093184
C32	H51	1.092944

Total SCF energy

	Value	Units
Total Energy	-2137.11888080	Eh
Nuclear Repulsion	3868.81497770	Eh
Electronic Energy	-6005.93385851	Eh
One Electron Energy	-10631.87318577	Eh
Two Electron Energy	4625.93932726	Eh
Potential Energy	-4266.75658055	Eh
Kinetic Energy	2129.63769974	Eh
Virial Ratio	2.00351289
Dispersion correction	-0.030246892	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.83693	-36.12099	0.71594
y	-3.99389	5.90566	1.91177
z	-25.65772	24.28821	-1.36951
μ [Debye]			6.24836

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2137.1188808	Eh
Final Single Point Energy	-2137.1491277
Nuclear Repulsion	3868.8149777	Eh
Dispersion correction	-0.030246892	Eh

Report data

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