flazasulfuron_CONF131_gas

Title:	flazasulfuron_CONF131_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428988
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H12F3N5O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
flazasulfuron_CONF131_gas
S	-1.117891	-0.184184	1.289092
F	-5.499271	0.939554	1.268826
F	-3.734126	0.498692	2.403459
F	-3.798464	2.242557	1.136372
O	-1.416753	-1.178373	2.281449
O	-0.996430	1.223247	1.602938
O	0.131010	-2.818588	0.325405
O	6.177349	-0.628686	-1.806062
O	3.240290	2.630911	-0.288472
N	0.302950	-0.540453	0.522092
N	-1.897727	-0.964813	-1.100622
N	2.027313	-1.813660	-0.362991
N	4.096933	-1.223238	-1.087800
N	2.604757	0.438598	-0.325652
C	-2.342943	-0.332960	-0.041459
C	-3.643721	0.164949	0.069177
C	-4.486501	-0.053143	-1.012091
C	-4.161143	0.965112	1.237932
C	-4.023701	-0.735871	-2.123018
C	0.745450	-1.799485	0.184664
C	-2.711807	-1.171027	-2.122859
C	2.939195	-0.813951	-0.596878
C	4.999837	-0.282570	-1.317739
C	3.524170	1.370437	-0.555625
C	4.775045	1.066695	-1.066652
C	6.430200	-2.002592	-2.054110
C	1.967859	2.948737	0.259232
H	0.923921	0.248833	0.307368
H	-5.505399	0.306501	-0.991587
H	-4.668876	-0.920451	-2.970017
H	-2.295064	-1.704531	-2.968251
H	2.352511	-2.739309	-0.598011
H	5.522590	1.822349	-1.252047
H	7.446073	-2.048671	-2.437260
H	6.357195	-2.598305	-1.143912
H	5.743284	-2.413655	-2.794346
H	1.976218	4.023862	0.414613
H	1.794741	2.451419	1.214141
H	1.155740	2.694378	-0.423245

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	C15	1.814732
S1	N10	1.653483
S1	O6	1.447105
S1	O5	1.436142
F2	C18	1.338729
F3	C18	1.326026
F4	C18	1.331809
O7	C20	1.198297
O8	C26	1.418830
O8	C23	1.320905
O9	C27	1.421293
O9	C24	1.319376
N10	C20	1.376527
N10	H28	1.026978
N11	C21	1.322958
N11	C15	1.311214
N12	C20	1.394023
N12	C22	1.373190
N12	H32	1.008868
N13	C23	1.323995
N13	C22	1.322451
N14	C24	1.329109
N14	C22	1.324497
C15	C16	1.397203
C16	C18	1.507970
C16	C17	1.388158
C17	C19	1.383640
C17	H29	1.080702
C19	C21	1.382182
C19	H30	1.080615
C21	H31	1.083046
C23	C25	1.390716
C24	C25	1.384953
C25	H33	1.078985
C26	H36	1.090310
C26	H35	1.090259
C26	H34	1.086704
C27	H39	1.090876
C27	H38	1.090480
C27	H37	1.086327

Total SCF energy

	Value	Units
Total Energy	-1850.41189031	Eh
Nuclear Repulsion	2855.43529110	Eh
Electronic Energy	-4705.84718141	Eh
One Electron Energy	-8221.82817236	Eh
Two Electron Energy	3515.98099095	Eh
Potential Energy	-3694.61176443	Eh
Kinetic Energy	1844.19987412	Eh
Virial Ratio	2.00336841
Dispersion correction	-0.019849092	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.77208	-31.13479	0.63729
y	-3.95171	4.19218	0.24046
z	-17.48373	14.92662	-2.55710
μ [Debye]			6.72628

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1850.41189031	Eh
Final Single Point Energy	-1850.4317394
Nuclear Repulsion	2855.4352911	Eh
Dispersion correction	-0.019849092	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License