azimsulfuron_CONF8_gas

Title:	azimsulfuron_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427319
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_CONF8_gas
S	-2.026726	0.834505	-1.317576
O	-2.678354	2.049921	-1.731415
O	-1.886214	-0.280854	-2.220511
O	-1.035709	2.689822	0.773169
O	5.542973	1.108808	1.137605
O	3.105322	-0.999341	-2.204466
N	-3.832467	0.887386	0.776577
N	-0.475290	1.162434	-0.818728
N	-4.280881	0.183278	1.799475
N	-1.690887	-3.160400	1.148651
N	-0.435547	-1.804085	-0.045302
N	-0.571586	-3.712826	0.759468
N	1.124493	2.065863	0.605701
N	0.188274	-2.927023	0.048497
N	3.330390	1.593941	0.868634
N	2.094546	0.514920	-0.827898
C	-2.812030	0.260936	0.151909
C	-2.590104	-0.926978	0.829137
C	-3.550293	-0.909789	1.848606
C	-1.591571	-1.950967	0.627849
C	-4.439692	2.177695	0.508830
C	-0.202640	2.020377	0.212901
C	2.224774	1.352366	0.185307
C	-0.209187	-5.069408	1.081510
C	4.405129	0.917346	0.491963
C	3.180751	-0.156461	-1.195000
C	4.400785	0.005459	-0.556325
C	5.560755	2.027490	2.217710
C	1.860979	-1.156204	-2.877696
H	-3.718145	-1.653315	2.611051
H	0.264798	0.519540	-1.121909
H	-5.164070	2.339025	1.299758
H	-4.942550	2.181016	-0.454049
H	-3.687590	2.960069	0.526629
H	-0.153531	-5.192127	2.160480
H	0.760318	-5.270515	0.637933
H	-0.949117	-5.756501	0.678337
H	5.284407	-0.537521	-0.853978
H	5.299852	3.036383	1.896977
H	6.580732	2.019066	2.592760
H	4.878276	1.729567	3.014272
H	1.526055	-0.220635	-3.327873
H	1.083251	-1.532061	-2.214176
H	2.045863	-1.882928	-3.663929
H	1.298592	2.689494	1.379325

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	1.762121
S1	N8	1.662330
S1	O3	1.441895
S1	O2	1.439833
O4	C22	1.206673
O5	C28	1.418069
O5	C25	1.322195
O6	C29	1.423459
O6	C26	1.317254
N7	C21	1.450968
N7	C17	1.350534
N7	N9	1.320289
N8	C22	1.369183
N8	H31	1.026139
N9	C19	1.315663
N10	C20	1.320540
N10	N12	1.307468
N11	C20	1.345770
N11	N14	1.287999
N12	C24	1.440611
N12	N14	1.303976
N13	C22	1.384790
N13	C23	1.377108
N13	H45	1.008821
N15	C25	1.324661
N15	C23	1.321999
N16	C26	1.328668
N16	C23	1.320931
C17	C18	1.385290
C18	C20	1.444347
C18	C19	1.400563
C19	H30	1.078113
C21	H33	1.086284
C21	H34	1.085395
C21	H32	1.084582
C24	H35	1.087352
C24	H37	1.087263
C24	H36	1.084963
C25	C27	1.389412
C26	C27	1.386581
C27	H38	1.078987
C28	H41	1.090434
C28	H39	1.090323
C28	H40	1.086778
C29	H42	1.090927
C29	H43	1.089214
C29	H44	1.086495

Total SCF energy

	Value	Units
Total Energy	-1826.96511787	Eh
Nuclear Repulsion	3208.07393181	Eh
Electronic Energy	-5035.03904969	Eh
One Electron Energy	-8880.88124181	Eh
Two Electron Energy	3845.84219212	Eh
Potential Energy	-3647.58834685	Eh
Kinetic Energy	1820.62322898	Eh
Virial Ratio	2.00348336
Dispersion correction	-0.025507710	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.64724	-7.99182	1.65542
y	-4.47109	3.03302	-1.43808
z	4.91866	-3.81866	1.10000
μ [Debye]			6.23569

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1826.96511787	Eh
Final Single Point Energy	-1826.99062558
Nuclear Repulsion	3208.07393181	Eh
Dispersion correction	-0.025507710	Eh

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