triflusulfuron_CONF693_gas

Title:	triflusulfuron_CONF693_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428651
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_CONF693_gas
S	2.993322	0.564728	-0.585441
F	-6.365500	-1.566671	-3.233913
F	-5.074203	0.151673	-3.009784
F	-7.004899	0.129146	-2.064262
O	3.023346	1.743380	0.258748
O	3.519369	0.618595	-1.923449
O	3.566320	1.075110	3.194492
O	1.597574	0.328636	2.433000
O	1.511273	-1.747958	-1.849668
O	-4.915594	-0.271377	-0.264350
N	1.366887	0.176567	-0.636247
N	-0.532142	-1.013240	-1.259844
N	-1.812928	2.667689	1.188603
N	-1.128715	0.855962	-0.024468
N	-2.735278	-0.669413	-0.825349
N	-3.415136	1.178461	0.468661
C	3.749889	-0.770829	0.328189
C	4.505546	-1.772809	-0.296571
C	3.624700	-0.717536	1.721199
C	5.092400	-2.727917	0.535625
C	4.245934	-1.673056	2.507458
C	4.770507	-1.892780	-1.770116
C	4.969710	-2.688742	1.909061
C	2.797248	0.298681	2.449888
C	0.855933	-0.907628	-1.287821
C	-1.489156	-0.230827	-0.675330
C	-2.134083	1.548049	0.537559
C	-3.635650	0.086999	-0.221946
C	-0.427165	3.083442	1.284148
C	-2.803594	3.464643	1.875521
C	2.919257	2.104471	3.930523
C	-5.339048	-1.277553	-1.151331
C	-5.952619	-0.626708	-2.376407
H	5.673102	-3.518355	0.078354
H	4.160448	-1.626645	3.584717
H	3.856259	-1.910686	-2.354660
H	5.313950	-2.816679	-1.960256
H	5.379063	-1.068029	-2.135612
H	5.449067	-3.443829	2.517565
H	-0.884484	-1.829313	-1.737562
H	0.037580	3.168903	0.302573
H	0.163340	2.391397	1.884950
H	-0.397581	4.063799	1.753913
H	-2.791927	4.488800	1.498928
H	-2.598273	3.489725	2.947525
H	-3.791663	3.046649	1.719454
H	2.429886	2.811970	3.260677
H	2.182516	1.704837	4.627627
H	3.703612	2.614795	4.481970
H	-4.524750	-1.937090	-1.453166
H	-6.101264	-1.865550	-0.638108
H	0.717200	0.772725	-0.110461

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	1.786288
S1	N11	1.672884
S1	O5	1.450096
S1	O6	1.438712
F2	C33	1.337654
F3	C33	1.333663
F4	C33	1.332683
O7	C31	1.421273
O7	C24	1.322403
O8	C24	1.200167
O9	C25	1.204698
O10	C32	1.406570
O10	C28	1.329845
N11	C25	1.364222
N11	H52	1.026620
N12	C25	1.392368
N12	C26	1.367371
N12	H40	1.009126
N13	C29	1.449937
N13	C30	1.445134
N13	C27	1.334388
N14	C27	1.343735
N14	C26	1.317061
N15	C26	1.329543
N15	C28	1.321713
N16	C27	1.335080
N16	C28	1.310288
C17	C18	1.401894
C17	C19	1.399639
C18	C22	1.501976
C18	C20	1.396130
C19	C24	1.499454
C19	C21	1.384613
C20	C23	1.379461
C20	H34	1.082175
C21	C23	1.383311
C21	H35	1.081642
C22	H37	1.088611
C22	H38	1.088183
C22	H36	1.085293
C23	H39	1.081766
C29	H42	1.090223
C29	H41	1.089395
C29	H43	1.087499
C30	H45	1.091778
C30	H44	1.091263
C30	H46	1.084138
C31	H47	1.090290
C31	H48	1.090160
C31	H49	1.086157
C32	C33	1.516865
C32	H51	1.090922
C32	H50	1.090493

Total SCF energy

	Value	Units
Total Energy	-2137.11835880	Eh
Nuclear Repulsion	3894.37658505	Eh
Electronic Energy	-6031.49494385	Eh
One Electron Energy	-10683.29303785	Eh
Two Electron Energy	4651.79809400	Eh
Potential Energy	-4266.74740382	Eh
Kinetic Energy	2129.62904502	Eh
Virial Ratio	2.00351672
Dispersion correction	-0.030141046	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.86678	-34.70797	0.15881
y	8.65821	-8.94455	-0.28634
z	25.86363	-23.70480	2.15883
μ [Debye]			5.55007

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2137.1183588	Eh
Final Single Point Energy	-2137.14849984
Nuclear Repulsion	3894.37658505	Eh
Dispersion correction	-0.030141046	Eh

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