amidosulfuron_CONF157_gas

Title:	amidosulfuron_CONF157_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429021
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_CONF157_gas
S	2.397929	0.665130	1.834868
S	2.306113	-0.634861	-0.767141
O	2.697419	1.996706	2.305541
O	1.056052	0.131979	1.902766
O	2.276878	-1.856520	0.000271
O	3.047106	-0.529436	-1.989806
O	1.008722	1.763631	-1.976574
O	-5.491501	0.725734	-0.371011
O	-2.468619	-2.507915	1.032537
N	2.873902	0.606049	0.214136
N	0.710552	-0.284481	-1.014603
N	-1.087579	1.113899	-1.454941
N	-3.286930	0.918204	-0.920863
N	-1.759695	-0.739133	-0.223311
C	3.871659	1.538845	-0.316267
C	3.506417	-0.467820	2.645440
C	0.282742	0.922933	-1.512953
C	-2.080557	0.387788	-0.835943
C	-4.261112	0.248007	-0.323080
C	-2.743791	-1.392667	0.385940
C	-4.053582	-0.941474	0.365813
C	-5.716006	1.950430	-1.051580
C	-1.114021	-2.933907	1.117896
H	3.547423	1.911226	-1.282362
H	4.848416	1.067829	-0.412220
H	3.942183	2.383295	0.361426
H	4.530543	-0.133575	2.496216
H	3.267685	-0.449370	3.707596
H	3.364776	-1.466423	2.243375
H	-1.394893	1.985778	-1.859217
H	-4.853714	-1.471431	0.858876
H	-6.780427	2.147325	-0.956261
H	-5.153073	2.770384	-0.604882
H	-5.451766	1.881467	-2.107084
H	-0.701985	-3.176662	0.137285
H	-0.482179	-2.184606	1.595860
H	-1.129869	-3.833955	1.726275
H	0.018783	-0.843699	-0.496667

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	1.780266
S1	N10	1.690211
S1	O4	1.445508
S1	O3	1.443718
S2	N10	1.680817
S2	N11	1.652216
S2	O5	1.442992
S2	O6	1.433560
O7	C17	1.203646
O8	C22	1.418963
O8	C19	1.320749
O9	C23	1.422565
O9	C20	1.318175
N10	C15	1.465249
N11	C17	1.374490
N11	H38	1.029333
N12	C17	1.384779
N12	C18	1.377099
N12	H30	1.008987
N13	C19	1.324968
N13	C18	1.320564
N14	C20	1.329187
N14	C18	1.322203
C15	H25	1.088631
C15	H26	1.085052
C15	H24	1.084959
C16	H28	1.088811
C16	H27	1.087576
C16	H29	1.085784
C19	C21	1.390147
C20	C21	1.385472
C21	H31	1.078970
C22	H33	1.090301
C22	H34	1.090260
C22	H32	1.086667
C23	H35	1.091009
C23	H36	1.090470
C23	H37	1.086491

Total SCF energy

	Value	Units
Total Energy	-1948.87146804	Eh
Nuclear Repulsion	2603.59486645	Eh
Electronic Energy	-4552.46633448	Eh
One Electron Energy	-7855.11442559	Eh
Two Electron Energy	3302.64809110	Eh
Potential Energy	-3891.40551338	Eh
Kinetic Energy	1942.53404535	Eh
Virial Ratio	2.00326245
Dispersion correction	-0.021843031	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.35195	1.68000	-0.67196
y	0.11467	-0.37256	-0.25789
z	4.56914	-3.87051	0.69864
μ [Debye]			2.54957

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1948.87146804	Eh
Final Single Point Energy	-1948.89331107
Nuclear Repulsion	2603.59486645	Eh
Dispersion correction	-0.021843031	Eh

Report data

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