azimsulfuron_CONF13_gas

Title:	azimsulfuron_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427359
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_CONF13_gas
S	-1.546914	1.613627	1.203517
O	-1.000914	1.179693	2.465486
O	-2.135950	2.919256	1.056287
O	-1.504615	1.880674	-1.748218
O	3.768846	0.067576	1.180641
O	4.752954	-0.164602	-3.350337
N	-3.945103	0.697190	0.172678
N	-0.294148	1.430581	0.125528
N	-4.641251	-0.400990	-0.056415
N	-1.691557	-3.069023	1.526733
N	-0.232892	-1.453983	1.202614
N	-0.460785	-3.438844	1.767106
N	0.645355	1.249057	-1.993546
N	0.421243	-2.496116	1.583689
N	2.196455	0.656600	-0.366313
N	2.695404	0.547819	-2.670844
C	-2.721342	0.414349	0.668992
C	-2.628632	-0.964664	0.758597
C	-3.870800	-1.409922	0.289416
C	-1.531066	-1.807006	1.173084
C	-4.547682	1.976305	-0.152958
C	-0.467169	1.551610	-1.226975
C	1.899074	0.798319	-1.645679
C	-0.109001	-4.765194	2.205808
C	3.417329	0.216464	-0.080218
C	3.907935	0.107401	-2.370528
C	4.344686	-0.085665	-1.065799
C	2.831246	0.397177	2.199531
C	4.321484	0.027672	-4.687476
H	-4.213147	-2.427255	0.188819
H	0.565979	0.989766	0.468779
H	-5.505785	1.750074	-0.608089
H	-3.922492	2.521950	-0.852401
H	-4.699115	2.575514	0.740387
H	0.970031	-4.807617	2.310961
H	-0.437137	-5.496909	1.471675
H	-0.581144	-4.977441	3.162023
H	5.336700	-0.441717	-0.834787
H	3.344409	0.209191	3.138532
H	1.937467	-0.222794	2.145617
H	2.541043	1.447792	2.155108
H	5.166389	-0.252222	-5.311143
H	4.054480	1.066767	-4.882176
H	3.465234	-0.601869	-4.931663
H	0.489869	1.332153	-2.986850

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	1.761609
S1	N8	1.662826
S1	O2	1.441867
S1	O3	1.439898
O4	C22	1.206761
O5	C28	1.423330
O5	C25	1.317383
O6	C29	1.418124
O6	C26	1.322145
N7	C21	1.450957
N7	C17	1.350525
N7	N9	1.320267
N8	C22	1.368886
N8	H31	1.025650
N9	C19	1.315727
N10	C20	1.320421
N10	N12	1.307420
N11	C20	1.345642
N11	N14	1.288081
N12	C24	1.440630
N12	N14	1.303975
N13	C22	1.384514
N13	C23	1.376949
N13	H45	1.008828
N15	C25	1.328948
N15	C23	1.321097
N16	C26	1.324534
N16	C23	1.322065
C17	C18	1.385027
C18	C20	1.444296
C18	C19	1.400488
C19	H30	1.078094
C21	H34	1.086300
C21	H33	1.085270
C21	H32	1.084567
C24	H37	1.087343
C24	H36	1.087213
C24	H35	1.084973
C25	C27	1.386594
C26	C27	1.389368
C27	H38	1.078996
C28	H41	1.090863
C28	H40	1.089088
C28	H39	1.086461
C29	H44	1.090465
C29	H43	1.090375
C29	H42	1.086814

Total SCF energy

	Value	Units
Total Energy	-1826.96539899	Eh
Nuclear Repulsion	3201.02367435	Eh
Electronic Energy	-5027.98907334	Eh
One Electron Energy	-8866.78833284	Eh
Two Electron Energy	3838.79925950	Eh
Potential Energy	-3647.58723081	Eh
Kinetic Energy	1820.62183182	Eh
Virial Ratio	2.00348429
Dispersion correction	-0.025342466	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.88372	-6.56223	1.32149
y	-7.15910	5.22518	-1.93392
z	-4.31649	3.76474	-0.55175
μ [Debye]			6.11661

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1826.96539899	Eh
Final Single Point Energy	-1826.99074146
Nuclear Repulsion	3201.02367435	Eh
Dispersion correction	-0.025342466	Eh

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