cinosulfuron_CONF250_gas

Title:	cinosulfuron_CONF250_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426875
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_CONF250_gas
S	-2.303477	-1.591831	-0.058816
O	-1.482992	1.021483	1.006545
O	-1.998980	-1.855209	1.330641
O	-2.999795	-2.567192	-0.859538
O	1.154479	2.834050	2.666939
O	-1.456785	-0.618908	-2.798004
O	2.990630	-1.550693	1.580517
O	5.147787	0.266591	-1.916985
N	-0.796586	-1.284764	-0.721268
N	0.737587	-0.494007	-2.281133
N	2.971572	-0.117067	-2.114468
N	1.804220	-1.035617	-0.287040
N	4.114752	-0.650162	-0.115313
C	-3.155444	-0.050325	-0.224364
C	-2.661446	1.112651	0.379250
C	-4.343822	-0.033419	-0.934287
C	-3.400207	2.286024	0.268813
C	-0.904631	2.175879	1.576747
C	-5.075052	1.138404	-1.035632
C	-4.598609	2.287716	-0.429781
C	0.451428	1.754093	2.128079
C	-0.594765	-0.802150	-1.981156
C	1.873553	-0.554663	-1.529159
C	0.777947	3.187047	3.970288
C	2.956956	-1.069220	0.362285
C	4.054761	-0.183150	-1.351059
C	1.795838	-2.084620	2.139886
C	6.355162	0.245341	-1.167014
H	-4.689379	-0.939146	-1.411429
H	-3.052894	3.204783	0.720066
H	0.004539	-1.339815	-0.088810
H	-1.548952	2.575236	2.368887
H	-0.766877	2.961034	0.824680
H	-6.003091	1.151266	-1.588994
H	-5.159498	3.210102	-0.502506
H	0.312868	0.948249	2.863497
H	1.054160	1.351478	1.310646
H	0.869410	-0.128245	-3.213234
H	0.846810	2.338092	4.661551
H	1.464902	3.960139	4.311169
H	-0.239601	3.590351	4.034672
H	1.017349	-1.328411	2.244915
H	2.073497	-2.451637	3.123577
H	1.404201	-2.909604	1.544258
H	6.277525	0.849883	-0.263645
H	7.112143	0.663906	-1.824177
H	6.634442	-0.768910	-0.882934

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	1.769038
S1	N9	1.674471
S1	O3	1.446609
S1	O4	1.441299
O2	C18	1.411475
O2	C15	1.338120
O5	C24	1.401821
O5	C21	1.396767
O6	C22	1.201623
O7	C27	1.423200
O7	C25	1.310358
O8	C28	1.421500
O8	C26	1.310437
N9	C22	1.364172
N9	H31	1.022172
N10	C22	1.400036
N10	C23	1.363658
N10	H38	1.009936
N11	C26	1.326823
N11	C23	1.318985
N12	C23	1.333785
N12	C25	1.323462
N13	C26	1.322410
N13	C25	1.320682
C14	C15	1.400320
C14	C16	1.384384
C15	C17	1.390960
C16	C19	1.384968
C16	H29	1.080470
C17	C20	1.387157
C17	H30	1.080913
C18	C21	1.523406
C18	H32	1.096413
C18	H33	1.095924
C19	C20	1.383825
C19	H34	1.080570
C20	H35	1.081980
C21	H36	1.099738
C21	H37	1.092512
C24	H39	1.096955
C24	H41	1.096450
C24	H40	1.088934
C27	H42	1.090380
C27	H44	1.090299
C27	H43	1.086022
C28	H45	1.089759
C28	H47	1.089681
C28	H46	1.086315

Total SCF energy

	Value	Units
Total Energy	-1781.71808782	Eh
Nuclear Repulsion	3059.10549197	Eh
Electronic Energy	-4840.82357978	Eh
One Electron Energy	-8523.92717953	Eh
Two Electron Energy	3683.10359974	Eh
Potential Energy	-3557.07321391	Eh
Kinetic Energy	1775.35512610	Eh
Virial Ratio	2.00358405
Dispersion correction	-0.025741801	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.21113	-6.16748	1.04365
y	16.34210	-14.61500	1.72710
z	17.89594	-16.67264	1.22330
μ [Debye]			5.99808

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.71808782	Eh
Final Single Point Energy	-1781.74382962
Nuclear Repulsion	3059.10549197	Eh
Dispersion correction	-0.025741801	Eh

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