flazasulfuron_CONF130_gas

Title:	flazasulfuron_CONF130_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428989
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_CONF130_gas
S	-1.354596	1.029250	-0.402424
F	-3.649037	1.402884	2.368173
F	-4.026802	1.974517	0.323348
F	-5.493393	0.855285	1.416612
O	-1.119607	1.819872	0.786926
O	-1.939655	1.575065	-1.595056
O	-0.281912	-0.610872	-2.768789
O	6.247054	-1.153158	-1.043918
O	3.494120	0.990711	2.019200
N	0.122397	0.365958	-0.733179
N	-1.795502	-1.559075	-0.226036
N	1.807110	-0.689047	-1.926121
N	4.022198	-0.924473	-1.485140
N	2.625834	0.158936	0.078667
C	-2.337811	-0.410717	0.100447
C	-3.564298	-0.297064	0.759642
C	-4.221230	-1.482838	1.057881
C	-4.178558	1.003213	1.213473
C	-3.657898	-2.694899	0.699735
C	0.462403	-0.324957	-1.874536
C	-2.433915	-2.682405	0.058002
C	2.854016	-0.468388	-1.065316
C	5.052893	-0.722136	-0.679161
C	3.671463	0.359814	0.874124
C	4.946230	-0.070076	0.544597
C	6.377506	-1.805751	-2.297016
C	2.193046	1.452794	2.356330
H	0.858613	0.499679	-0.029695
H	-5.174119	-1.466367	1.567376
H	-4.159298	-3.626742	0.918530
H	-1.944898	-3.601512	-0.240603
H	2.057337	-1.179648	-2.771428
H	5.795854	0.093692	1.189091
H	6.088297	-1.156222	-3.123561
H	7.430303	-2.059679	-2.386519
H	5.778432	-2.715509	-2.344151
H	1.481907	0.631472	2.453395
H	1.808827	2.167872	1.628358
H	2.297800	1.946485	3.318236

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	1.814689
S1	N10	1.652532
S1	O5	1.447362
S1	O6	1.436168
F2	C18	1.331714
F3	C18	1.326191
F4	C18	1.338633
O7	C20	1.198099
O8	C26	1.418855
O8	C23	1.320927
O9	C27	1.421257
O9	C24	1.319349
N10	C20	1.376831
N10	H28	1.027027
N11	C21	1.322921
N11	C15	1.311265
N12	C20	1.394080
N12	C22	1.373203
N12	H32	1.008884
N13	C23	1.323962
N13	C22	1.322465
N14	C24	1.329076
N14	C22	1.324500
C15	C16	1.397042
C16	C18	1.507978
C16	C17	1.388008
C17	C19	1.383728
C17	H29	1.080673
C19	C21	1.382068
C19	H30	1.080558
C21	H31	1.083079
C23	C25	1.390735
C24	C25	1.385072
C25	H33	1.078913
C26	H36	1.090308
C26	H34	1.090278
C26	H35	1.086679
C27	H37	1.090738
C27	H38	1.090369
C27	H39	1.086263

Total SCF energy

	Value	Units
Total Energy	-1850.41194828	Eh
Nuclear Repulsion	2856.56274481	Eh
Electronic Energy	-4706.97469308	Eh
One Electron Energy	-8224.07188026	Eh
Two Electron Energy	3517.09718718	Eh
Potential Energy	-3694.61436379	Eh
Kinetic Energy	1844.20241552	Eh
Virial Ratio	2.00336706
Dispersion correction	-0.019868820	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.55793	-32.46052	1.09741
y	-13.95471	11.71506	-2.23965
z	-3.36518	4.32166	0.95648
μ [Debye]			6.78959

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1850.41194828	Eh
Final Single Point Energy	-1850.4318171
Nuclear Repulsion	2856.56274481	Eh
Dispersion correction	-0.019868820	Eh

Report data

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