azimsulfuron_CONF17_octanol

Title:	azimsulfuron_CONF17_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427309
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H16N10O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
azimsulfuron_CONF17_octanol
S	-1.831269	0.699067	1.558295
O	-1.619935	-0.497183	2.341198
O	-2.390783	1.875890	2.179527
O	-1.071693	2.754636	-0.388812
O	5.470953	1.352008	-1.519934
O	3.322586	-1.225924	1.686105
N	-3.879267	0.977385	-0.281129
N	-0.345433	1.048294	0.918556
N	-4.462183	0.366235	-1.295586
N	-1.945984	-3.095751	-1.174459
N	-0.488111	-1.839413	-0.111575
N	-0.809983	-3.703741	-0.971131
N	1.093159	2.136757	-0.542258
N	0.069123	-2.981703	-0.341517
N	3.278768	1.750107	-1.026663
N	2.188149	0.429847	0.594817
C	-2.811144	0.278441	0.161030
C	-2.704169	-0.854732	-0.630048
C	-3.774169	-0.733650	-1.523559
C	-1.725237	-1.918014	-0.622448
C	-4.438694	2.232296	0.185864
C	-0.171887	2.029826	-0.020770
C	2.232541	1.396928	-0.303800
C	-0.554375	-5.060322	-1.396458
C	4.387944	1.052853	-0.826428
C	3.308884	-0.257572	0.790435
C	4.472696	0.009626	0.088365
C	5.412420	2.420173	-2.460742
C	2.146637	-1.479559	2.452335
H	-4.050497	-1.404453	-2.321932
H	0.426139	0.383404	1.073361
H	-3.682173	3.009658	0.202832
H	-4.878120	2.120516	1.173658
H	-5.216545	2.506358	-0.518966
H	-0.684606	-5.135637	-2.472935
H	-1.241566	-5.737184	-0.894854
H	0.467002	-5.312478	-1.131836
H	5.383158	-0.550134	0.245731
H	4.681165	2.228187	-3.246174
H	6.404131	2.476070	-2.902113
H	5.180754	3.370679	-1.979679
H	2.407958	-2.288695	3.129414
H	1.316150	-1.798917	1.823479
H	1.852555	-0.608978	3.039917
H	1.194030	2.859766	-1.242799

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	C17	1.757678
S1	N8	1.654973
S1	O2	1.445204
S1	O3	1.443571
O4	C22	1.212623
O5	C28	1.424613
O5	C25	1.320361
O6	C29	1.426287
O6	C26	1.319135
N7	C21	1.451152
N7	C17	1.350894
N7	N9	1.320007
N8	C22	1.369619
N8	H31	1.030227
N9	C19	1.317225
N10	C20	1.319284
N10	N12	1.304413
N11	C20	1.340765
N11	N14	1.291592
N12	C24	1.444490
N12	N14	1.300223
N13	C23	1.379275
N13	C22	1.372489
N13	H45	1.011768
N15	C25	1.325341
N15	C23	1.319794
N16	C26	1.329232
N16	C23	1.320882
C17	C18	1.386120
C18	C20	1.445315
C18	C19	1.399258
C19	H30	1.078765
C21	H33	1.086889
C21	H34	1.084872
C21	H32	1.084852
C24	H36	1.087189
C24	H35	1.086938
C24	H37	1.084813
C25	C27	1.390091
C26	C27	1.385191
C27	H38	1.080295
C28	H41	1.090208
C28	H39	1.090182
C28	H40	1.086933
C29	H44	1.090710
C29	H43	1.089568
C29	H42	1.086934

Solvation input


CPCM Dielectric	-0.03804508Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1826.99014511	Eh
Nuclear Repulsion	3201.32745492	Eh
Electronic Energy	-5028.31760003	Eh
One Electron Energy	-8868.21864832	Eh
Two Electron Energy	3839.90104829	Eh
Potential Energy	-3647.57120070	Eh
Kinetic Energy	1820.58105558	Eh
Virial Ratio	2.00352035
Dispersion correction	-0.025338652	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.85215	-6.85802	1.99413
y	-3.88355	2.19537	-1.68818
z	-5.80031	3.93724	-1.86307
μ [Debye]			8.15656

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1826.99014511	Eh
Final Single Point Energy	-1827.01548377
CPCM Dielectric	-0.03804508	Eh
Nuclear Repulsion	3201.32745492	Eh
Dispersion correction	-0.025338652	Eh

Report data

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