flazasulfuron_CONF125_gas

Title:	flazasulfuron_CONF125_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428992
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_CONF125_gas
S	-1.358569	-0.776336	-1.904520
F	-0.749224	-2.017829	0.876157
F	-0.906065	-0.051304	1.749208
F	-1.961540	-1.704935	2.611152
O	-1.711567	-0.109247	-3.124180
O	-0.869522	-2.137141	-1.906267
O	-1.348175	2.031718	-0.904222
O	3.777901	-1.521255	-0.100622
O	4.938944	2.654723	1.564182
N	-0.187970	0.083951	-1.090561
N	-3.877211	-0.402555	-1.482253
N	0.799271	1.991640	-0.206106
N	2.280832	0.200246	-0.169320
N	2.864947	2.324051	0.676860
C	-2.793191	-0.656113	-0.792400
C	-2.792399	-0.855613	0.592595
C	-4.016592	-0.716492	1.235408
C	-1.589299	-1.161817	1.447742
C	-5.156761	-0.428160	0.508372
C	-0.329310	1.406887	-0.761086
C	-5.038537	-0.293591	-0.862011
C	2.031325	1.469816	0.109472
C	3.484627	-0.260705	0.154369
C	4.060983	1.850707	0.992258
C	4.446415	0.536333	0.752893
C	2.790849	-2.349517	-0.700527
C	4.561182	3.998419	1.818733
H	0.711958	-0.370424	-0.899239
H	-4.088896	-0.838828	2.306459
H	-6.113943	-0.318031	0.997563
H	-5.899178	-0.085108	-1.485681
H	0.673091	2.959397	0.049616
H	5.423971	0.162968	1.015857
H	2.502690	-1.990756	-1.689629
H	3.250754	-3.328600	-0.799633
H	1.898370	-2.435570	-0.080078
H	5.424621	4.460992	2.289178
H	3.705093	4.057709	2.491270
H	4.318497	4.531781	0.899299

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	1.819177
S1	N10	1.665210
S1	O6	1.446015
S1	O5	1.434289
F2	C18	1.328605
F3	C18	1.338256
F4	C18	1.336811
O7	C20	1.203739
O8	C26	1.421329
O8	C23	1.319097
O9	C27	1.418809
O9	C24	1.320740
N10	C20	1.370653
N10	H28	1.026124
N11	C21	1.321080
N11	C15	1.309690
N12	C20	1.386951
N12	C22	1.374717
N12	H32	1.008895
N13	C23	1.329050
N13	C22	1.323551
N14	C24	1.324399
N14	C22	1.321579
C15	C16	1.399290
C16	C18	1.507477
C16	C17	1.389680
C17	C19	1.382643
C17	H29	1.080437
C19	C21	1.382040
C19	H30	1.080571
C21	H31	1.083112
C23	C25	1.385113
C24	C25	1.390479
C25	H33	1.078966
C26	H34	1.090902
C26	H36	1.090358
C26	H35	1.086250
C27	H39	1.090289
C27	H38	1.090280
C27	H37	1.086655

Total SCF energy

	Value	Units
Total Energy	-1850.41074165	Eh
Nuclear Repulsion	2959.70469869	Eh
Electronic Energy	-4810.11544033	Eh
One Electron Energy	-8430.11730443	Eh
Two Electron Energy	3620.00186410	Eh
Potential Energy	-3694.61329512	Eh
Kinetic Energy	1844.20255348	Eh
Virial Ratio	2.00336633
Dispersion correction	-0.021840937	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.58082	-14.41038	0.17044
y	9.64114	-9.15565	0.48549
z	0.02622	1.98098	2.00720
μ [Debye]			5.26685

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1850.41074165	Eh
Final Single Point Energy	-1850.43258258
Nuclear Repulsion	2959.70469869	Eh
Dispersion correction	-0.021840937	Eh

Report data

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