flazasulfuron_CONF140_gas

Title:	flazasulfuron_CONF140_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428981
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_CONF140_gas
S	-1.463677	1.099082	-0.575028
F	-3.457983	1.443319	2.438478
F	-4.159410	1.668439	0.411702
F	-5.264067	0.470141	1.805890
O	-1.228739	2.058011	0.482758
O	-2.276596	1.386979	-1.722113
O	-0.421731	-0.618271	-2.904591
O	5.995942	-1.515371	-0.941313
O	3.411739	1.273206	1.725446
N	0.053113	0.636053	-1.039809
N	-1.395407	-1.479661	-0.041532
N	1.675638	-0.653102	-2.082620
N	3.832404	-1.083124	-1.514948
N	2.524023	0.333094	-0.155080
C	-2.103361	-0.406075	0.219522
C	-3.239974	-0.414312	1.031344
C	-3.617781	-1.640569	1.561400
C	-4.030110	0.811645	1.415000
C	-2.880710	-2.775725	1.273404
C	0.345268	-0.237178	-2.067267
C	-1.768549	-2.644180	0.463657
C	2.712746	-0.450803	-1.205766
C	4.850530	-0.908403	-0.686771
C	3.555088	0.499054	0.666730
C	4.779180	-0.112292	0.451496
C	6.088440	-2.327781	-2.100913
C	2.163886	1.918716	1.941395
H	0.807697	0.812527	-0.364777
H	-4.487179	-1.715610	2.199074
H	-3.163488	-3.738650	1.674069
H	-1.151096	-3.497402	0.211246
H	1.894810	-1.264453	-2.854646
H	5.617857	0.022640	1.116799
H	7.102166	-2.719160	-2.104055
H	5.379042	-3.155177	-2.073461
H	5.917405	-1.753725	-3.011808
H	1.353432	1.203976	2.089565
H	1.899656	2.585196	1.119708
H	2.289949	2.504179	2.847665

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	1.818242
S1	N10	1.652595
S1	O5	1.446946
S1	O6	1.435105
F2	C18	1.331859
F3	C18	1.325678
F4	C18	1.338682
O7	C20	1.197761
O8	C26	1.418886
O8	C23	1.321049
O9	C27	1.421427
O9	C24	1.319371
N10	C20	1.379694
N10	H28	1.027720
N11	C21	1.323086
N11	C15	1.312225
N12	C20	1.393956
N12	C22	1.373095
N12	H32	1.008866
N13	C23	1.324003
N13	C22	1.322519
N14	C24	1.328913
N14	C22	1.324406
C15	C16	1.396786
C16	C18	1.508137
C16	C17	1.388310
C17	C19	1.383761
C17	H29	1.080792
C19	C21	1.381990
C19	H30	1.080611
C21	H31	1.083027
C23	C25	1.390876
C24	C25	1.385089
C25	H33	1.078987
C26	H35	1.090222
C26	H36	1.090194
C26	H34	1.086659
C27	H37	1.090708
C27	H38	1.090496
C27	H39	1.086271

Total SCF energy

	Value	Units
Total Energy	-1850.41172409	Eh
Nuclear Repulsion	2878.18325491	Eh
Electronic Energy	-4728.59497901	Eh
One Electron Energy	-8267.12894218	Eh
Two Electron Energy	3538.53396317	Eh
Potential Energy	-3694.60999762	Eh
Kinetic Energy	1844.19827353	Eh
Virial Ratio	2.00336919
Dispersion correction	-0.020311342	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.19508	-32.66658	1.52850
y	-13.33620	11.09441	-2.24180
z	-3.26200	4.54703	1.28503
μ [Debye]			7.63101

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1850.41172409	Eh
Final Single Point Energy	-1850.43203543
Nuclear Repulsion	2878.18325491	Eh
Dispersion correction	-0.020311342	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License