cinosulfuron_CONF18_gas

Title:	cinosulfuron_CONF18_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426886
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H19N5O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
cinosulfuron_CONF18_gas
S	-2.059113	-1.253355	-0.150391
O	-0.727642	1.179476	0.824961
O	-1.780304	-1.539158	1.243253
O	-2.940029	-2.106287	-0.906503
O	-2.413942	1.531647	3.145193
O	-1.142744	-0.590630	-2.944269
O	3.183278	-1.299106	1.586635
O	5.453266	0.187576	-1.995601
N	-0.534775	-1.249698	-0.847953
N	1.052708	-0.593677	-2.421301
N	3.281679	-0.206177	-2.221478
N	2.063014	-0.987101	-0.364292
N	4.361661	-0.555809	-0.148572
C	-2.612326	0.415317	-0.342560
C	-1.915275	1.465773	0.256823
C	-3.776580	0.644018	-1.062400
C	-2.425791	2.753866	0.142977
C	-0.346042	1.800828	2.038845
C	-4.277913	1.927925	-1.164226
C	-3.599376	2.974087	-0.555605
C	-1.062292	1.195772	3.223873
C	-0.297606	-0.804852	-2.118068
C	2.166476	-0.598974	-1.635633
C	-3.252117	0.686680	3.885598
C	3.190230	-0.941150	0.324408
C	4.341124	-0.206674	-1.424177
C	1.967091	-1.771244	2.152665
C	6.639075	0.223107	-1.213367
H	-4.281308	-0.184317	-1.538135
H	-1.909375	3.591238	0.590814
H	0.258934	-1.291097	-0.204927
H	-0.496098	2.884237	2.009589
H	0.727134	1.627398	2.131909
H	-5.185195	2.112185	-1.721686
H	-3.981788	3.983204	-0.634283
H	-0.916380	0.107910	3.213581
H	-0.599690	1.579098	4.147619
H	1.210518	-0.280555	-3.368442
H	-3.038278	0.726146	4.961097
H	-4.276116	1.022173	3.729733
H	-3.172575	-0.354110	3.554308
H	2.194753	-1.992650	3.191323
H	1.617485	-2.678370	1.659192
H	1.174859	-1.023257	2.105743
H	7.418656	0.573078	-1.883980
H	6.898756	-0.763564	-0.830776
H	6.544857	0.907728	-0.370793

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	C14	1.768457
S1	N9	1.676369
S1	O3	1.449711
S1	O4	1.440559
O2	C18	1.416055
O2	C15	1.347301
O5	C24	1.401680
O5	C21	1.394977
O6	C22	1.201148
O7	C27	1.422116
O7	C25	1.312021
O8	C28	1.421019
O8	C26	1.311037
N9	C22	1.366503
N9	H31	1.022336
N10	C22	1.399962
N10	C23	1.363005
N10	H38	1.009963
N11	C26	1.325938
N11	C23	1.319538
N12	C23	1.333287
N12	C25	1.321755
N13	C26	1.322681
N13	C25	1.320776
C14	C15	1.395922
C14	C16	1.387790
C15	C17	1.390241
C16	C19	1.382071
C16	H29	1.080376
C17	C20	1.383407
C17	H30	1.080942
C18	C21	1.511092
C18	H32	1.094142
C18	H33	1.091075
C19	C20	1.387547
C19	H34	1.080682
C20	H35	1.082010
C21	H37	1.101928
C21	H36	1.097652
C24	H39	1.097261
C24	H41	1.095136
C24	H40	1.088772
C27	H44	1.090558
C27	H43	1.090237
C27	H42	1.086122
C28	H47	1.089731
C28	H46	1.089647
C28	H45	1.086254

Total SCF energy

	Value	Units
Total Energy	-1781.71783607	Eh
Nuclear Repulsion	3097.05811160	Eh
Electronic Energy	-4878.77594767	Eh
One Electron Energy	-8600.47539048	Eh
Two Electron Energy	3721.69944281	Eh
Potential Energy	-3557.09014993	Eh
Kinetic Energy	1775.37231387	Eh
Virial Ratio	2.00357419
Dispersion correction	-0.027412973	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.07218	1.51907	1.44690
y	10.07887	-8.67985	1.39903
z	20.42548	-18.93248	1.49300
μ [Debye]			6.36965

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.71783607	Eh
Final Single Point Energy	-1781.74524904
Nuclear Repulsion	3097.0581116	Eh
Dispersion correction	-0.027412973	Eh

Report data

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