triflusulfuron_CONF715_gas

Title:	triflusulfuron_CONF715_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428642
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_CONF715_gas
S	1.894017	-2.473334	-0.624225
F	-4.473283	4.308729	2.294000
F	-2.554374	3.349837	2.362286
F	-3.644030	3.701213	4.194330
O	1.616643	-2.404061	-2.046244
O	2.047407	-3.748397	0.024520
O	2.939216	0.089059	-3.355255
O	1.362188	0.559671	-1.839214
O	1.303927	-1.665614	2.225643
O	-4.586177	1.609488	1.472909
N	0.605955	-1.656621	0.055893
N	-0.666331	-0.688410	1.738785
N	-2.852370	-0.208367	-2.283283
N	-1.729897	-0.466749	-0.311240
N	-2.630923	0.446923	1.660823
N	-3.767415	0.724317	-0.385088
C	3.313223	-1.437137	-0.301771
C	4.278314	-1.771133	0.658001
C	3.467521	-0.318376	-1.129032
C	5.379931	-0.919908	0.764397
C	4.589401	0.483624	-1.002805
C	4.249845	-2.971442	1.560712
C	5.541212	0.186214	-0.043752
C	2.444497	0.129432	-2.129137
C	0.490928	-1.376554	1.384924
C	-1.708751	-0.227621	0.983679
C	-2.791551	0.025713	-0.970538
C	-3.613963	0.901217	0.904168
C	-1.778603	-0.925915	-2.941869
C	-3.913915	0.322718	-3.107445
C	2.073846	0.491834	-4.408362
C	-4.453663	2.002520	2.817058
C	-3.770614	3.355720	2.907611
H	6.135098	-1.150114	1.504573
H	4.716590	1.342420	-1.647841
H	3.330244	-3.033626	2.134093
H	5.082486	-2.911491	2.259536
H	4.352372	-3.898518	1.000516
H	6.414861	0.814540	0.066089
H	-0.717524	-0.456591	2.719556
H	-0.842163	-0.368334	-2.912974
H	-2.058841	-1.081588	-3.981029
H	-1.608202	-1.903011	-2.491130
H	-4.652225	0.820399	-2.488775
H	-4.401495	-0.482706	-3.658884
H	-3.518999	1.042440	-3.827563
H	2.661799	0.424795	-5.319240
H	1.215202	-0.175839	-4.483280
H	1.719426	1.514158	-4.275310
H	-5.464094	2.091559	3.217635
H	-3.899190	1.275463	3.411246
H	-0.105012	-1.273674	-0.578542

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	1.786568
S1	N11	1.669935
S1	O5	1.450473
S1	O6	1.438813
F2	C33	1.333600
F3	C33	1.332912
F4	C33	1.338295
O7	C31	1.421312
O7	C24	1.322778
O8	C24	1.200231
O9	C25	1.204712
O10	C32	1.406688
O10	C28	1.330532
N11	C25	1.363082
N11	H52	1.026952
N12	C25	1.392124
N12	C26	1.367169
N12	H40	1.009095
N13	C29	1.449685
N13	C30	1.445051
N13	C27	1.334838
N14	C27	1.343243
N14	C26	1.316983
N15	C26	1.328132
N15	C28	1.321090
N16	C27	1.335331
N16	C28	1.310352
C17	C18	1.401469
C17	C19	1.399927
C18	C22	1.502145
C18	C20	1.396232
C19	C24	1.499106
C19	C21	1.384829
C20	C23	1.379356
C20	H34	1.082189
C21	C23	1.383539
C21	H35	1.081563
C22	H37	1.088687
C22	H38	1.088026
C22	H36	1.085495
C23	H39	1.081721
C29	H41	1.090253
C29	H43	1.089458
C29	H42	1.087484
C30	H46	1.092029
C30	H45	1.091113
C30	H44	1.084224
C31	H48	1.090261
C31	H49	1.090166
C31	H47	1.086224
C32	C33	1.518521
C32	H50	1.090578
C32	H51	1.090464

Total SCF energy

	Value	Units
Total Energy	-2137.11796394	Eh
Nuclear Repulsion	3934.64418704	Eh
Electronic Energy	-6071.76215098	Eh
One Electron Energy	-10763.97288208	Eh
Two Electron Energy	4692.21073110	Eh
Potential Energy	-4266.76497950	Eh
Kinetic Energy	2129.64701556	Eh
Virial Ratio	2.00350807
Dispersion correction	-0.030498726	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.14789	-19.18998	-0.04210
y	-17.17755	17.95152	0.77397
z	-27.31873	26.32957	-0.98916
μ [Debye]			3.19422

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2137.11796394	Eh
Final Single Point Energy	-2137.14846267
Nuclear Repulsion	3934.64418704	Eh
Dispersion correction	-0.030498726	Eh

Report data

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