amidosulfuron_CONF155_gas

Title:	amidosulfuron_CONF155_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429023
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_CONF155_gas
S	2.422671	0.648962	1.853623
S	2.303798	-0.623245	-0.760916
O	2.741272	1.971726	2.337085
O	1.075998	0.129093	1.926924
O	2.272222	-1.851182	-0.003225
O	3.037712	-0.511943	-1.987466
O	1.005629	1.784800	-1.956749
O	-5.498149	0.725776	-0.374606
O	-2.470772	-2.506686	1.022447
N	2.883893	0.605728	0.227329
N	0.708123	-0.263828	-0.995738
N	-1.091597	1.128887	-1.444846
N	-3.292598	0.926372	-0.918001
N	-1.763758	-0.730328	-0.223074
C	3.874038	1.546007	-0.305141
C	3.525526	-0.504999	2.641941
C	0.280026	0.942097	-1.496240
C	-2.085052	0.398398	-0.832072
C	-4.266650	0.251115	-0.325744
C	-2.747684	-1.389020	0.380737
C	-4.058379	-0.940815	0.358950
C	-5.725090	1.952166	-1.051026
C	-1.115669	-2.931571	1.103889
H	3.541883	1.920492	-1.267684
H	4.852345	1.079995	-0.409108
H	3.944409	2.387946	0.375599
H	3.283602	-0.507815	3.703646
H	3.381042	-1.494774	2.219565
H	4.551129	-0.171261	2.502551
H	-1.399997	2.000275	-1.849399
H	-4.858991	-1.474446	0.847249
H	-5.169760	2.773220	-0.596800
H	-5.453608	1.889699	-2.105107
H	-6.791222	2.142619	-0.961748
H	-0.484345	-2.185241	1.587301
H	-1.129842	-3.836229	1.705408
H	-0.703837	-3.166386	0.121227
H	0.014816	-0.829221	-0.486706

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	1.780270
S1	N10	1.690984
S1	O4	1.445394
S1	O3	1.443934
S2	N10	1.680331
S2	N11	1.652423
S2	O5	1.443233
S2	O6	1.433682
O7	C17	1.203626
O8	C22	1.418830
O8	C19	1.320712
O9	C23	1.422485
O9	C20	1.318199
N10	C15	1.465618
N11	C17	1.374054
N11	H38	1.029299
N12	C17	1.385237
N12	C18	1.376975
N12	H30	1.009005
N13	C19	1.324959
N13	C18	1.320722
N14	C20	1.329125
N14	C18	1.322169
C15	H25	1.088605
C15	H26	1.084998
C15	H24	1.084922
C16	H27	1.088923
C16	H29	1.087507
C16	H28	1.085786
C19	C21	1.390280
C20	C21	1.385382
C21	H31	1.078971
C22	H32	1.090340
C22	H33	1.090271
C22	H34	1.086683
C23	H37	1.091040
C23	H35	1.090535
C23	H36	1.086477

Total SCF energy

	Value	Units
Total Energy	-1948.87149498	Eh
Nuclear Repulsion	2601.73936096	Eh
Electronic Energy	-4550.61085594	Eh
One Electron Energy	-7851.39959896	Eh
Two Electron Energy	3300.78874302	Eh
Potential Energy	-3891.40166231	Eh
Kinetic Energy	1942.53016733	Eh
Virial Ratio	2.00326447
Dispersion correction	-0.021788830	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.38943	1.70621	-0.68323
y	0.02423	-0.29984	-0.27561
z	4.45744	-3.78320	0.67423
μ [Debye]			2.53843

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1948.87149498	Eh
Final Single Point Energy	-1948.89328381
Nuclear Repulsion	2601.73936096	Eh
Dispersion correction	-0.021788830	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License