azimsulfuron_CONF27_gas

Title:	azimsulfuron_CONF27_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427344
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_CONF27_gas
S	-2.033433	0.697147	-1.328355
O	-2.679872	1.883958	-1.825374
O	-1.892468	-0.476673	-2.153418
O	-1.042989	2.695326	0.625721
O	3.129094	-1.122101	-2.148712
O	5.607731	1.417218	0.844653
N	-3.838458	0.905105	0.756526
N	-0.483066	1.053361	-0.847061
N	-4.293623	0.273874	1.823109
N	-1.744768	-3.130447	1.400445
N	-0.472983	-1.879761	0.112166
N	-0.634926	-3.725337	1.049330
N	1.126219	2.105140	0.459455
N	0.134586	-3.002642	0.283879
N	2.103927	0.466559	-0.868958
N	3.361940	1.764127	0.649494
C	-2.825463	0.227872	0.173860
C	-2.615328	-0.915171	0.927355
C	-3.574966	-0.821474	1.943292
C	-1.629463	-1.962184	0.795574
C	-4.433012	2.181141	0.405271
C	-0.207346	1.998445	0.104070
C	2.239355	1.405257	0.050753
C	-0.288332	-5.057678	1.474834
C	3.206355	-0.182533	-1.228807
C	4.451976	1.106880	0.282762
C	4.445435	0.099094	-0.673524
C	1.864414	-1.408147	-2.736204
C	5.630293	2.448233	1.818170
H	-3.750078	-1.512242	2.752284
H	0.261331	0.401563	-1.117877
H	-5.147544	2.405510	1.189634
H	-4.945510	2.124116	-0.550821
H	-3.672270	2.953819	0.362395
H	-0.197211	-5.089588	2.558104
H	0.660699	-5.318833	1.018381
H	-1.056426	-5.758405	1.157155
H	5.341131	-0.426317	-0.966588
H	1.141695	-1.753342	-1.998103
H	2.051446	-2.199856	-3.456376
H	1.456837	-0.540648	-3.257170
H	6.666437	2.528417	2.136088
H	5.003903	2.208075	2.677792
H	5.301925	3.402685	1.405661
H	1.304996	2.800753	1.167904

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	1.761868
S1	N8	1.661978
S1	O3	1.441684
S1	O2	1.439942
O4	C22	1.206674
O5	C28	1.423511
O5	C25	1.317187
O6	C29	1.418181
O6	C26	1.322044
N7	C21	1.450911
N7	C17	1.350668
N7	N9	1.320313
N8	C22	1.368888
N8	H31	1.025821
N9	C19	1.315560
N10	C20	1.320607
N10	N12	1.307259
N11	C20	1.345840
N11	N14	1.288211
N12	C24	1.440942
N12	N14	1.303975
N13	C22	1.384225
N13	C23	1.376933
N13	H45	1.008830
N15	C25	1.328969
N15	C23	1.321122
N16	C26	1.324630
N16	C23	1.321921
C17	C18	1.385084
C18	C20	1.444137
C18	C19	1.400647
C19	H30	1.078097
C21	H33	1.086286
C21	H34	1.085172
C21	H32	1.084492
C24	H35	1.087564
C24	H37	1.087155
C24	H36	1.084994
C25	C27	1.386713
C26	C27	1.389301
C27	H38	1.078988
C28	H41	1.090907
C28	H39	1.089163
C28	H40	1.086477
C29	H43	1.090408
C29	H44	1.090398
C29	H42	1.086782

Total SCF energy

	Value	Units
Total Energy	-1826.96529736	Eh
Nuclear Repulsion	3197.62550129	Eh
Electronic Energy	-5024.59079865	Eh
One Electron Energy	-8859.99313266	Eh
Two Electron Energy	3835.40233401	Eh
Potential Energy	-3647.58762043	Eh
Kinetic Energy	1820.62232307	Eh
Virial Ratio	2.00348396
Dispersion correction	-0.025258549	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.71072	-8.05093	1.65979
y	-3.73520	2.42929	-1.30591
z	4.91730	-3.75741	1.15988
μ [Debye]			6.12444

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1826.96529736	Eh
Final Single Point Energy	-1826.99055591
Nuclear Repulsion	3197.62550129	Eh
Dispersion correction	-0.025258549	Eh

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