azimsulfuron_CONF2_gas

Title:	azimsulfuron_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427352
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_CONF2_gas
S	-1.550631	1.668851	1.201782
O	-0.996447	1.263460	2.469466
O	-2.159543	2.963096	1.036564
O	-1.524737	1.878562	-1.754060
O	3.752184	0.103769	1.187371
O	4.654058	-0.400612	-3.338612
N	-3.938973	0.702647	0.195922
N	-0.298079	1.486246	0.122543
N	-4.616462	-0.408637	-0.026125
N	-1.602315	-3.038246	1.475175
N	-0.184467	-1.372655	1.238729
N	-0.365405	-3.384015	1.719610
N	0.617995	1.221821	-1.998337
N	0.492888	-2.411471	1.587407
N	2.177248	0.667451	-0.366161
N	2.633537	0.419175	-2.668613
C	-2.706772	0.443657	0.684389
C	-2.587545	-0.933546	0.774784
C	-3.824901	-1.402331	0.315306
C	-1.471944	-1.758853	1.174824
C	-4.566231	1.969333	-0.131585
C	-0.484344	1.560790	-1.231807
C	1.862841	0.749752	-1.646530
C	0.016822	-4.718578	2.104837
C	3.385835	0.198448	-0.074335
C	3.834925	-0.047222	-2.362663
C	4.285613	-0.188117	-1.056010
C	2.844863	0.523276	2.200654
C	4.208020	-0.264620	-4.677819
H	-4.148761	-2.426029	0.218529
H	0.566525	1.056609	0.469770
H	-3.948765	2.528882	-0.826525
H	-4.736029	2.564095	0.761399
H	-5.516365	1.723803	-0.593036
H	-0.269951	-5.424089	1.328808
H	-0.472276	-4.989924	3.037213
H	1.093722	-4.733508	2.236043
H	5.268014	-0.567541	-0.821204
H	3.365887	0.364848	3.140784
H	1.926703	-0.062598	2.193472
H	2.595395	1.580884	2.104327
H	3.321088	-0.867962	-4.873387
H	5.028955	-0.616060	-5.297215
H	3.983392	0.772863	-4.927019
H	0.450373	1.263955	-2.992255

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	1.762231
S1	N8	1.663427
S1	O2	1.441695
S1	O3	1.439841
O4	C22	1.206708
O5	C28	1.423362
O5	C25	1.317223
O6	C29	1.418069
O6	C26	1.322248
N7	C21	1.450933
N7	C17	1.350554
N7	N9	1.320321
N8	C22	1.369129
N8	H31	1.026009
N9	C19	1.315512
N10	C20	1.320626
N10	N12	1.307383
N11	C20	1.345671
N11	N14	1.288225
N12	C24	1.440679
N12	N14	1.303835
N13	C22	1.384781
N13	C23	1.377047
N13	H45	1.008834
N15	C25	1.328837
N15	C23	1.320973
N16	C26	1.324562
N16	C23	1.322084
C17	C18	1.385307
C18	C20	1.444205
C18	C19	1.400689
C19	H30	1.078058
C21	H33	1.086275
C21	H32	1.085035
C21	H34	1.084425
C24	H35	1.087293
C24	H36	1.087277
C24	H37	1.084966
C25	C27	1.386621
C26	C27	1.389357
C27	H38	1.078985
C28	H41	1.090893
C28	H40	1.089182
C28	H39	1.086467
C29	H44	1.090380
C29	H42	1.090375
C29	H43	1.086782

Total SCF energy

	Value	Units
Total Energy	-1826.96504987	Eh
Nuclear Repulsion	3209.79960774	Eh
Electronic Energy	-5036.76465761	Eh
One Electron Energy	-8884.32856866	Eh
Two Electron Energy	3847.56391105	Eh
Potential Energy	-3647.58768583	Eh
Kinetic Energy	1820.62263596	Eh
Virial Ratio	2.00348365
Dispersion correction	-0.025530712	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.88036	-6.53775	1.34261
y	-7.57108	5.58404	-1.98704
z	-4.50486	3.92204	-0.58282
μ [Debye]			6.27295

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1826.96504987	Eh
Final Single Point Energy	-1826.99058058
Nuclear Repulsion	3209.79960774	Eh
Dispersion correction	-0.025530712	Eh

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