triflusulfuron_CONF771_gas

Title:	triflusulfuron_CONF771_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428631
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_CONF771_gas
S	2.199070	-1.983084	-1.345140
F	-5.321306	2.630766	3.435191
F	-6.212810	3.515957	1.677817
F	-4.096491	3.097990	1.734038
O	2.133929	-1.028362	-2.435728
O	2.248473	-3.395021	-1.622437
O	3.690592	1.562597	-1.799314
O	1.896147	1.224822	-0.506213
O	1.218999	-2.951365	1.358190
O	-4.618312	0.337764	1.900052
N	0.831605	-1.628875	-0.457353
N	-0.690220	-1.751929	1.290626
N	-2.254432	1.113710	-1.949957
N	-1.444942	-0.315122	-0.365605
N	-2.680317	-0.700978	1.604768
N	-3.511374	0.763916	-0.045696
C	3.557479	-1.506511	-0.290748
C	4.357083	-2.450242	0.367667
C	3.841325	-0.137679	-0.224470
C	5.425944	-1.954931	1.115727
C	4.925777	0.305171	0.514017
C	4.186749	-3.941693	0.317347
C	5.710803	-0.607458	1.195387
C	3.001471	0.927020	-0.865552
C	0.524276	-2.174218	0.754496
C	-1.634891	-0.886955	0.810831
C	-2.413444	0.515420	-0.767248
C	-3.566161	0.143410	1.109254
C	-1.058282	0.859555	-2.730298
C	-3.200739	2.077573	-2.460586
C	3.018237	2.605424	-2.492346
C	-5.598551	1.271826	1.521076
C	-5.292337	2.640816	2.102380
H	6.054241	-2.661442	1.642139
H	5.154107	1.361377	0.560728
H	3.189150	-4.252169	0.612105
H	4.900747	-4.405086	0.995957
H	4.373715	-4.334129	-0.680113
H	6.553714	-0.266121	1.780931
H	-0.897693	-2.143322	2.197871
H	-0.932413	-0.201043	-2.945711
H	-0.161461	1.214471	-2.221467
H	-1.150500	1.383632	-3.678620
H	-2.711413	3.038426	-2.628276
H	-4.007007	2.222441	-1.750934
H	-3.623831	1.736931	-3.407359
H	3.740350	3.009650	-3.195814
H	2.158171	2.218700	-3.039567
H	2.684606	3.393153	-1.816336
H	-5.697547	1.351679	0.438153
H	-6.543116	0.919253	1.937389
H	0.202518	-0.905283	-0.827239

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	1.784416
S1	N11	1.668410
S1	O5	1.450903
S1	O6	1.439757
F2	C33	1.333164
F3	C33	1.339177
F4	C33	1.332191
O7	C31	1.421212
O7	C24	1.323162
O8	C24	1.199813
O9	C25	1.204593
O10	C32	1.406045
O10	C28	1.330472
N11	C25	1.363975
N11	H52	1.027692
N12	C25	1.393113
N12	C26	1.367767
N12	H40	1.009617
N13	C29	1.450621
N13	C30	1.444047
N13	C27	1.334929
N14	C27	1.337577
N14	C26	1.321770
N15	C26	1.325835
N15	C28	1.320320
N16	C27	1.337101
N16	C28	1.312227
C17	C18	1.401251
C17	C19	1.399522
C18	C22	1.501989
C18	C20	1.395489
C19	C24	1.499975
C19	C21	1.384744
C20	C23	1.379556
C20	H34	1.082139
C21	C23	1.383265
C21	H35	1.081613
C22	H37	1.088594
C22	H38	1.088067
C22	H36	1.085579
C23	H39	1.081606
C29	H42	1.090487
C29	H41	1.089548
C29	H43	1.087417
C30	H46	1.091523
C30	H44	1.091237
C30	H45	1.083818
C31	H49	1.090328
C31	H48	1.090284
C31	H47	1.086146
C32	C33	1.518491
C32	H51	1.090792
C32	H50	1.090366

Total SCF energy

	Value	Units
Total Energy	-2137.11763754	Eh
Nuclear Repulsion	3918.98111146	Eh
Electronic Energy	-6056.09874900	Eh
One Electron Energy	-10732.55216058	Eh
Two Electron Energy	4676.45341158	Eh
Potential Energy	-4266.76094898	Eh
Kinetic Energy	2129.64331143	Eh
Virial Ratio	2.00350966
Dispersion correction	-0.030790815	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.61536	-28.73001	-0.11466
y	-5.56815	7.07780	1.50965
z	-22.05968	21.22909	-0.83058
μ [Debye]			4.38933

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2137.11763754	Eh
Final Single Point Energy	-2137.14842836
Nuclear Repulsion	3918.98111146	Eh
Dispersion correction	-0.030790815	Eh

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