triflusulfuron_CONF722_gas

Title:	triflusulfuron_CONF722_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428641
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_CONF722_gas
S	2.660473	-1.411609	-1.543469
F	-4.240002	2.421482	2.066435
F	-5.811714	1.457645	3.168659
F	-6.296997	2.984472	1.724597
O	2.777139	-0.125825	-2.204795
O	2.896523	-2.622626	-2.283674
O	3.908380	2.033674	-0.320477
O	1.889828	1.273975	0.275947
O	1.168510	-3.292813	0.296899
O	-4.708902	-0.129436	1.040491
N	1.093827	-1.393333	-0.959216
N	-0.725876	-2.072082	0.319127
N	-1.775767	1.812402	-1.904678
N	-1.215267	-0.110963	-0.815602
N	-2.743368	-1.094997	0.686815
N	-3.307455	0.900903	-0.435149
C	3.676510	-1.365565	-0.075521
C	4.362698	-2.493150	0.395863
C	3.814081	-0.118817	0.544578
C	5.158952	-2.315783	1.528540
C	4.634499	0.013996	1.652392
C	4.341221	-3.862365	-0.220995
C	5.296462	-1.092955	2.152307
C	3.069654	1.113754	0.125903
C	0.577191	-2.322386	-0.103739
C	-1.585048	-1.044496	0.042752
C	-2.112257	0.857197	-1.034483
C	-3.543216	-0.084735	0.399359
C	-0.466678	1.787157	-2.528775
C	-2.634884	2.937123	-2.190148
C	3.340934	3.265418	-0.745416
C	-5.631192	0.918528	0.869890
C	-5.482804	1.951053	1.974343
H	5.690773	-3.172896	1.920511
H	4.750336	0.978512	2.128093
H	4.901108	-4.547660	0.413095
H	4.804439	-3.866343	-1.205520
H	3.332852	-4.249005	-0.329793
H	5.928793	-0.997931	3.024815
H	-1.079651	-2.750315	0.978104
H	0.331881	1.904823	-1.795909
H	-0.410115	2.608895	-3.238742
H	-0.296998	0.859737	-3.074891
H	-2.164974	3.870933	-1.875270
H	-3.576608	2.832517	-1.663848
H	-2.836775	2.998161	-3.260851
H	2.794979	3.759856	0.058430
H	4.176066	3.887049	-1.055371
H	2.669631	3.114554	-1.591202
H	-5.524269	1.408273	-0.098250
H	-6.626562	0.476914	0.934950
H	0.526384	-0.560852	-1.157228

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	1.785867
S1	N11	1.672144
S1	O5	1.450587
S1	O6	1.438814
F2	C33	1.332044
F3	C33	1.333426
F4	C33	1.339118
O7	C31	1.421183
O7	C24	1.322486
O8	C24	1.200072
O9	C25	1.204947
O10	C32	1.406397
O10	C28	1.331117
N11	C25	1.364512
N11	H52	1.026755
N12	C25	1.392642
N12	C26	1.367660
N12	H40	1.009657
N13	C29	1.450465
N13	C30	1.443805
N13	C27	1.335246
N14	C27	1.337847
N14	C26	1.320982
N15	C26	1.326300
N15	C28	1.320234
N16	C27	1.337763
N16	C28	1.312810
C17	C18	1.401608
C17	C19	1.399224
C18	C22	1.501907
C18	C20	1.395864
C19	C24	1.499564
C19	C21	1.384910
C20	C23	1.379602
C20	H34	1.082182
C21	C23	1.383275
C21	H35	1.081666
C22	H36	1.088656
C22	H37	1.088061
C22	H38	1.085420
C23	H39	1.081731
C29	H41	1.090245
C29	H43	1.089560
C29	H42	1.087431
C30	H44	1.091771
C30	H46	1.091279
C30	H45	1.083872
C31	H49	1.090303
C31	H47	1.090277
C31	H48	1.086252
C32	C33	1.519192
C32	H51	1.090879
C32	H50	1.090219

Total SCF energy

	Value	Units
Total Energy	-2137.11787416	Eh
Nuclear Repulsion	3924.22603287	Eh
Electronic Energy	-6061.34390703	Eh
One Electron Energy	-10743.02282893	Eh
Two Electron Energy	4681.67892189	Eh
Potential Energy	-4266.74325151	Eh
Kinetic Energy	2129.62537735	Eh
Virial Ratio	2.00351822
Dispersion correction	-0.030831406	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.46821	-31.55378	-0.08557
y	1.70890	0.02433	1.73323
z	-17.00852	16.81554	-0.19298
μ [Debye]			4.43806

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2137.11787416	Eh
Final Single Point Energy	-2137.14870557
Nuclear Repulsion	3924.22603287	Eh
Dispersion correction	-0.030831406	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License