amidosulfuron_CONF156_gas

Title:	amidosulfuron_CONF156_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429022
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_CONF156_gas
S	2.443250	0.645800	1.855296
S	2.299203	-0.619963	-0.760609
O	2.775014	1.965047	2.339675
O	1.093619	0.135226	1.938109
O	2.268102	-1.848483	-0.003897
O	3.024163	-0.510147	-1.992618
O	0.999382	1.791595	-1.949979
O	-5.509832	0.711821	-0.398066
O	-2.473948	-2.495757	1.037526
N	2.891896	0.604417	0.225144
N	0.703125	-0.254892	-0.984065
N	-1.097396	1.135550	-1.436760
N	-3.301264	0.923558	-0.925085
N	-1.768363	-0.721323	-0.211313
C	3.875937	1.546752	-0.315186
C	3.543848	-0.517787	2.632285
C	0.274384	0.949307	-1.487694
C	-2.091411	0.402684	-0.827937
C	-4.275869	0.244929	-0.337612
C	-2.752895	-1.382968	0.388257
C	-4.065981	-0.942725	0.354110
C	-5.739121	1.933950	-1.081358
C	-1.116949	-2.912443	1.129816
H	4.853803	1.081986	-0.428249
H	3.951333	2.388141	0.365648
H	3.534837	1.921649	-1.274424
H	3.309869	-0.521061	3.695795
H	3.389114	-1.505620	2.209143
H	4.570741	-0.191117	2.485857
H	-1.406405	2.004466	-1.846126
H	-4.867448	-1.478766	0.838356
H	-5.193087	2.760479	-0.625813
H	-5.458364	1.869083	-2.132851
H	-6.807196	2.117686	-1.001838
H	-0.492894	-2.159946	1.613104
H	-1.129787	-3.813914	1.736115
H	-0.697530	-3.150213	0.151091
H	0.010897	-0.818973	-0.472330

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	1.780158
S1	N10	1.691269
S1	O4	1.445354
S1	O3	1.443989
S2	N10	1.679911
S2	N11	1.652475
S2	O5	1.443205
S2	O6	1.433692
O7	C17	1.203652
O8	C22	1.418824
O8	C19	1.320722
O9	C23	1.422530
O9	C20	1.318204
N10	C15	1.465704
N11	C17	1.373884
N11	H38	1.029194
N12	C17	1.385302
N12	C18	1.376889
N12	H30	1.009001
N13	C19	1.324959
N13	C18	1.320792
N14	C20	1.329121
N14	C18	1.322111
C15	H24	1.088583
C15	H25	1.084968
C15	H26	1.084912
C16	H27	1.088949
C16	H29	1.087503
C16	H28	1.085728
C19	C21	1.390343
C20	C21	1.385343
C21	H31	1.078973
C22	H32	1.090332
C22	H33	1.090261
C22	H34	1.086677
C23	H37	1.091031
C23	H35	1.090534
C23	H36	1.086468

Total SCF energy

	Value	Units
Total Energy	-1948.87153940	Eh
Nuclear Repulsion	2600.53959374	Eh
Electronic Energy	-4549.41113314	Eh
One Electron Energy	-7848.99657966	Eh
Two Electron Energy	3299.58544652	Eh
Potential Energy	-3891.40179241	Eh
Kinetic Energy	1942.53025301	Eh
Virial Ratio	2.00326445
Dispersion correction	-0.021760778	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.40388	1.71675	-0.68714
y	-0.01312	-0.26855	-0.28167
z	4.38359	-3.72136	0.66223
μ [Debye]			2.52912

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1948.8715394	Eh
Final Single Point Energy	-1948.89330018
Nuclear Repulsion	2600.53959374	Eh
Dispersion correction	-0.021760778	Eh

Report data

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