azimsulfuron_CONF3_water

Title:	azimsulfuron_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427260
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_CONF3_water
S	-2.081910	0.825492	-1.336552
O	-2.790917	1.994822	-1.801087
O	-1.974378	-0.333075	-2.195958
O	-1.075972	2.820081	0.543884
O	5.353832	0.806073	1.287445
O	2.979827	-1.094224	-2.217935
N	-3.810304	0.907261	0.823544
N	-0.517046	1.226227	-0.971569
N	-4.178501	0.223267	1.891074
N	-1.461039	-3.032141	1.210033
N	-0.287761	-1.602534	0.021684
N	-0.320482	-3.523765	0.809139
N	1.077567	2.153536	0.443266
N	0.392053	-2.698018	0.101086
N	3.215024	1.496271	0.862593
N	2.021027	0.536161	-0.931914
C	-2.775737	0.307868	0.193358
C	-2.464533	-0.837816	0.909883
C	-3.384549	-0.826694	1.962271
C	-1.422338	-1.816160	0.701025
C	-4.518921	2.132867	0.502177
C	-0.229474	2.114343	0.033000
C	2.148152	1.350489	0.098974
C	0.105240	-4.872256	1.108407
C	4.248601	0.720239	0.566094
C	3.058931	-0.246532	-1.206850
C	4.233072	-0.199853	-0.475205
C	5.403748	1.725139	2.375841
C	1.791395	-1.125327	-3.006127
H	-3.482259	-1.537376	2.766943
H	0.225408	0.562404	-1.239723
H	-3.829098	2.964616	0.409731
H	-5.198367	2.326223	1.324542
H	-5.094692	2.023472	-0.412186
H	-0.582275	-5.582060	0.657179
H	0.128631	-5.017042	2.184350
H	1.098830	-5.014583	0.698609
H	5.079491	-0.831526	-0.700689
H	6.390834	1.605836	2.813551
H	4.649524	1.500321	3.129203
H	5.283635	2.754754	2.040694
H	0.923996	-1.425245	-2.418940
H	1.969855	-1.870991	-3.775671
H	1.599194	-0.164031	-3.482488
H	1.250943	2.791251	1.209210

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	1.757827
S1	N8	1.656080
S1	O3	1.446520
S1	O2	1.444236
O4	C22	1.214754
O5	C28	1.425405
O5	C25	1.322592
O6	C29	1.426389
O6	C26	1.321791
N7	C21	1.451732
N7	C17	1.351568
N7	N9	1.320241
N8	C22	1.371352
N8	H31	1.031409
N9	C19	1.318274
N10	C20	1.318786
N10	N12	1.305098
N11	C20	1.339554
N11	N14	1.291719
N12	C24	1.445416
N12	N14	1.300347
N13	C23	1.381873
N13	C22	1.370478
N13	H45	1.011637
N15	C25	1.326054
N15	C23	1.320069
N16	C26	1.328700
N16	C23	1.319856
C17	C18	1.386668
C18	C20	1.444628
C18	C19	1.397882
C19	H30	1.078014
C21	H34	1.086066
C21	H32	1.084531
C21	H33	1.084121
C24	H35	1.086327
C24	H36	1.085893
C24	H37	1.084164
C25	C27	1.389645
C26	C27	1.384229
C27	H38	1.079944
C28	H40	1.089473
C28	H41	1.089430
C28	H39	1.086353
C29	H44	1.089932
C29	H42	1.089551
C29	H43	1.086306

Solvation input


CPCM Dielectric	-0.04537604Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1826.99117781	Eh
Nuclear Repulsion	3234.32202180	Eh
Electronic Energy	-5061.31319961	Eh
One Electron Energy	-8934.32508903	Eh
Two Electron Energy	3873.01188942	Eh
Potential Energy	-3647.56793341	Eh
Kinetic Energy	1820.57675560	Eh
Virial Ratio	2.00352329
Dispersion correction	-0.026130715	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.70971	-7.23541	2.47430
y	-4.92632	2.94766	-1.97866
z	4.98269	-3.29228	1.69040
μ [Debye]			9.12739

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1826.99117781	Eh
Final Single Point Energy	-1827.01730853
CPCM Dielectric	-0.04537604	Eh
Nuclear Repulsion	3234.3220218	Eh
Dispersion correction	-0.026130715	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License