amidosulfuron_CONF148_gas

Title:	amidosulfuron_CONF148_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429027
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H15N5O7S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
amidosulfuron_CONF148_gas
S	2.428068	-0.000928	-1.945923
S	2.297564	-0.359247	0.939102
O	1.080426	-0.515302	-1.851734
O	2.750774	1.093926	-2.830229
O	3.028101	0.142225	2.066052
O	2.265189	-1.766367	0.619752
O	1.003180	2.309745	1.269154
O	-5.495952	0.802934	0.079014
O	-2.473866	-2.714287	-0.164213
N	2.883918	0.483403	-0.391570
N	0.702087	0.058968	1.038545
N	-1.093178	1.527319	0.981367
N	-3.292060	1.166784	0.537624
N	-1.765512	-0.628686	0.433040
C	3.878902	1.540135	-0.189099
C	3.531520	-1.348984	-2.313816
C	0.276532	1.364185	1.106465
C	-2.086102	0.637807	0.636209
C	-4.265767	0.336374	0.194034
C	-2.748861	-1.447275	0.073224
C	-4.058110	-1.014296	-0.061167
C	-5.722058	2.183105	0.318597
C	-1.121164	-3.148001	-0.089265
H	3.551267	2.203166	0.604652
H	3.949292	2.121181	-1.102652
H	4.856047	1.127717	0.056332
H	3.369287	-2.156476	-1.606251
H	3.307971	-1.681676	-3.326204
H	4.558236	-0.993626	-2.265436
H	-1.399581	2.484490	1.071043
H	-4.857981	-1.677733	-0.351440
H	-5.159840	2.811271	-0.372840
H	-6.786643	2.336359	0.163615
H	-5.458436	2.465813	1.338070
H	-0.719718	-3.052511	0.920694
H	-1.136877	-4.198879	-0.364708
H	-0.480026	-2.601448	-0.781565
H	0.010458	-0.639494	0.732409

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	C16	1.780507
S1	N10	1.690677
S1	O3	1.445542
S1	O4	1.443898
S2	N10	1.680642
S2	N11	1.652374
S2	O6	1.443267
S2	O5	1.433588
O7	C17	1.203565
O8	C22	1.418942
O8	C19	1.320705
O9	C23	1.422508
O9	C20	1.318074
N10	C15	1.465493
N11	C17	1.374519
N11	H38	1.029524
N12	C17	1.385052
N12	C18	1.377049
N12	H30	1.009010
N13	C19	1.325043
N13	C18	1.320557
N14	C20	1.329109
N14	C18	1.322142
C15	H26	1.088640
C15	H25	1.084965
C15	H24	1.084894
C16	H28	1.088847
C16	H29	1.087550
C16	H27	1.085823
C19	C21	1.390165
C20	C21	1.385520
C21	H31	1.078981
C22	H32	1.090306
C22	H34	1.090296
C22	H33	1.086668
C23	H35	1.091006
C23	H37	1.090439
C23	H36	1.086490

Total SCF energy

	Value	Units
Total Energy	-1948.87137966	Eh
Nuclear Repulsion	2602.42088004	Eh
Electronic Energy	-4551.29225971	Eh
One Electron Energy	-7852.76571794	Eh
Two Electron Energy	3301.47345824	Eh
Potential Energy	-3891.40158551	Eh
Kinetic Energy	1942.53020585	Eh
Virial Ratio	2.00326439
Dispersion correction	-0.021811579	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.35860	1.67962	-0.67898
y	-1.43840	0.95889	-0.47951
z	-4.23308	3.67834	-0.55474
μ [Debye]			2.54011

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1948.87137966	Eh
Final Single Point Energy	-1948.89319124
Nuclear Repulsion	2602.42088004	Eh
Dispersion correction	-0.021811579	Eh

Report data

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