triflusulfuron_CONF725_gas

Title:	triflusulfuron_CONF725_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428638
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_CONF725_gas
S	2.681982	-1.321319	-1.469657
F	-6.908773	2.598054	1.336222
F	-4.809979	2.421484	1.806589
F	-6.236691	1.148326	2.785348
O	2.833552	-0.018059	-2.087692
O	2.846889	-2.515941	-2.254980
O	4.063490	2.048661	-0.098375
O	2.043523	1.283500	0.483428
O	1.145829	-3.251818	0.274353
O	-4.830932	-0.242426	0.778351
N	1.133656	-1.268012	-0.846028
N	-0.734992	-2.010642	0.318696
N	-1.690904	2.017722	-1.687057
N	-1.175086	0.022359	-0.708797
N	-2.801927	-1.107573	0.570938
N	-3.329494	0.944595	-0.463615
C	3.745247	-1.368120	-0.035179
C	4.417977	-2.533431	0.356781
C	3.947936	-0.153624	0.630308
C	5.271199	-2.426794	1.456694
C	4.822737	-0.091307	1.702143
C	4.327371	-3.875388	-0.312270
C	5.474912	-1.236474	2.122920
C	3.217861	1.114059	0.303226
C	0.579283	-2.247544	-0.075115
C	-1.592991	-0.982540	0.040879
C	-2.078831	0.982123	-0.939021
C	-3.609021	-0.106596	0.270758
C	-0.334254	2.068901	-2.198762
C	-2.556158	3.141265	-1.959884
C	3.509106	3.317854	-0.418263
C	-5.819283	0.717390	0.497689
C	-5.932645	1.728003	1.624804
H	5.795314	-3.314279	1.786455
H	4.988896	0.848029	2.211980
H	4.747839	-3.853665	-1.315550
H	3.303443	-4.226964	-0.391977
H	4.892396	-4.601765	0.269416
H	6.150687	-1.196217	2.966659
H	-1.125274	-2.738856	0.898987
H	-0.103708	1.206904	-2.824416
H	0.398976	2.113276	-1.393383
H	-0.233335	2.962449	-2.810271
H	-2.713673	3.252780	-3.034203
H	-2.113306	4.063598	-1.579820
H	-3.517249	2.998989	-1.479240
H	4.348428	3.948217	-0.697645
H	2.818884	3.242002	-1.258735
H	2.987172	3.758485	0.431556
H	-5.633757	1.241472	-0.440607
H	-6.764633	0.178086	0.419711
H	0.588094	-0.412585	-1.000228

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	1.786183
S1	N11	1.670050
S1	O5	1.450320
S1	O6	1.439114
F2	C33	1.339065
F3	C33	1.332044
F4	C33	1.332416
O7	C31	1.421450
O7	C24	1.322820
O8	C24	1.200105
O9	C25	1.204852
O10	C32	1.406007
O10	C28	1.330100
N11	C25	1.364228
N11	H52	1.026241
N12	C25	1.392310
N12	C26	1.367603
N12	H40	1.009630
N13	C29	1.450848
N13	C30	1.444108
N13	C27	1.335107
N14	C27	1.338247
N14	C26	1.321545
N15	C26	1.325942
N15	C28	1.320403
N16	C27	1.338498
N16	C28	1.312418
C17	C18	1.401481
C17	C19	1.399627
C18	C22	1.502227
C18	C20	1.396126
C19	C24	1.499004
C19	C21	1.384915
C20	C23	1.379209
C20	H34	1.082159
C21	C23	1.383399
C21	H35	1.081617
C22	H38	1.088685
C22	H36	1.088042
C22	H37	1.085536
C23	H39	1.081752
C29	H42	1.090060
C29	H41	1.089786
C29	H43	1.087454
C30	H44	1.091516
C30	H45	1.091451
C30	H46	1.083954
C31	H49	1.090304
C31	H48	1.090208
C31	H47	1.086220
C32	C33	1.518084
C32	H51	1.091154
C32	H50	1.090633

Total SCF energy

	Value	Units
Total Energy	-2137.11816921	Eh
Nuclear Repulsion	3902.93145134	Eh
Electronic Energy	-6040.04962055	Eh
One Electron Energy	-10700.41991835	Eh
Two Electron Energy	4660.37029780	Eh
Potential Energy	-4266.74408943	Eh
Kinetic Energy	2129.62592023	Eh
Virial Ratio	2.00351811
Dispersion correction	-0.030572232	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.83970	-34.72077	0.11893
y	3.21738	-1.47704	1.74034
z	-14.39741	14.27915	-0.11826
μ [Debye]			4.44408

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2137.11816921	Eh
Final Single Point Energy	-2137.14874144
Nuclear Repulsion	3902.93145134	Eh
Dispersion correction	-0.030572232	Eh

Report data

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