flazasulfuron_CONF122_gas

Title:	flazasulfuron_CONF122_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428995
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_CONF122_gas
S	-1.792733	1.351723	1.040483
F	-1.101904	0.683912	-1.913007
F	-0.596267	-1.323175	-1.304901
F	-1.899878	-0.994185	-2.973259
O	-2.146792	1.529294	2.418766
O	-1.684122	2.478115	0.140699
O	-0.887842	-1.287168	2.085743
O	5.616694	-1.448787	0.170924
O	3.172143	2.276910	-1.133214
N	-0.323379	0.577309	0.912243
N	-4.026089	0.058118	1.087850
N	1.251075	-1.060548	1.396283
N	3.430136	-1.254439	0.787260
N	2.192503	0.641076	0.121510
C	-2.952026	0.134982	0.342330
C	-2.785493	-0.590016	-0.842780
C	-3.813082	-1.462684	-1.180564
C	-1.586094	-0.542918	-1.754624
C	-4.937033	-1.558410	-0.381128
C	-0.060616	-0.625276	1.514065
C	-5.004567	-0.760683	0.745478
C	2.330356	-0.523391	0.735365
C	4.487481	-0.763841	0.158548
C	3.261945	1.120188	-0.505591
C	4.472557	0.447384	-0.524172
C	5.649159	-2.688836	0.859598
C	1.928878	2.965992	-1.130473
H	0.441842	1.050036	0.418116
H	-3.744683	-2.067987	-2.072911
H	-5.742330	-2.233029	-0.634165
H	-5.868731	-0.777023	1.398265
H	1.424525	-1.956107	1.827179
H	5.341219	0.835230	-1.033258
H	6.658905	-3.068991	0.730285
H	5.439699	-2.567113	1.922639
H	4.936126	-3.401494	0.444382
H	1.137889	2.381653	-1.601047
H	2.093947	3.871000	-1.708087
H	1.615909	3.239752	-0.121951

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	1.819845
S1	N10	1.665882
S1	O6	1.445741
S1	O5	1.434069
F2	C18	1.328396
F3	C18	1.338211
F4	C18	1.336852
O7	C20	1.203835
O8	C26	1.418819
O8	C23	1.320767
O9	C27	1.421460
O9	C24	1.319083
N10	C20	1.370199
N10	H28	1.026253
N11	C21	1.321012
N11	C15	1.309702
N12	C20	1.387036
N12	C22	1.374845
N12	H32	1.008852
N13	C23	1.324365
N13	C22	1.321605
N14	C24	1.329101
N14	C22	1.323558
C15	C16	1.399229
C16	C18	1.507394
C16	C17	1.389815
C17	C19	1.382580
C17	H29	1.080441
C19	C21	1.382089
C19	H30	1.080575
C21	H31	1.083133
C23	C25	1.390466
C24	C25	1.385132
C25	H33	1.078966
C26	H35	1.090296
C26	H36	1.090276
C26	H34	1.086658
C27	H39	1.090876
C27	H37	1.090209
C27	H38	1.086244

Total SCF energy

	Value	Units
Total Energy	-1850.41071324	Eh
Nuclear Repulsion	2961.81885676	Eh
Electronic Energy	-4812.22957000	Eh
One Electron Energy	-8434.33617657	Eh
Two Electron Energy	3622.10660657	Eh
Potential Energy	-3694.61460064	Eh
Kinetic Energy	1844.20388739	Eh
Virial Ratio	2.00336559
Dispersion correction	-0.021887560	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.33660	-15.73971	0.59689
y	-2.70589	1.14031	-1.56558
z	5.15077	-6.40107	-1.25030
μ [Debye]			5.31385

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1850.41071324	Eh
Final Single Point Energy	-1850.43260081
Nuclear Repulsion	2961.81885676	Eh
Dispersion correction	-0.021887560	Eh

Report data

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