azimsulfuron_CONF4_gas

Title:	azimsulfuron_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427330
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_CONF4_gas
S	-1.921054	0.821943	1.497031
O	-1.712121	-0.304086	2.372790
O	-2.540711	2.030569	1.974866
O	-1.096091	2.703627	-0.638937
O	5.418958	1.104376	-1.575976
O	3.265317	-1.033857	1.937819
N	-3.872602	0.903062	-0.461096
N	-0.411647	1.158345	0.885339
N	-4.394773	0.212481	-1.457914
N	-1.767794	-3.135772	-1.057746
N	-0.435204	-1.810608	0.085983
N	-0.626022	-3.697601	-0.757898
N	1.069101	2.076615	-0.654267
N	0.179872	-2.930418	-0.078049
N	3.241153	1.597652	-1.110767
N	2.149177	0.504074	0.673164
C	-2.812400	0.266550	0.081977
C	-2.641798	-0.912714	-0.624729
C	-3.672041	-0.880728	-1.573088
C	-1.633152	-1.940268	-0.513191
C	-4.456657	2.190457	-0.134430
C	-0.221498	2.027358	-0.155345
C	2.197033	1.352811	-0.337838
C	-0.286416	-5.044237	-1.141029
C	4.339808	0.910149	-0.837141
C	3.258466	-0.178738	0.936009
C	4.419384	-0.016250	0.195288
C	5.350870	2.041809	-2.637941
C	2.084963	-1.188025	2.718381
H	-3.895114	-1.614203	-2.331071
H	0.350694	0.514156	1.124093
H	-3.701938	2.969170	-0.173055
H	-4.911161	2.174707	0.852355
H	-5.218528	2.373486	-0.884330
H	-0.994605	-5.744140	-0.704349
H	0.712766	-5.254267	-0.774047
H	-0.308739	-5.137756	-2.224073
H	5.321519	-0.568620	0.408029
H	6.333186	2.029831	-3.102830
H	5.131456	3.047419	-2.277951
H	4.596492	1.765306	-3.375175
H	1.244519	-1.540271	2.121775
H	1.806997	-0.256956	3.214296
H	2.329659	-1.932579	3.470842
H	1.180133	2.708450	-1.432863

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	1.762197
S1	N8	1.663022
S1	O2	1.441717
S1	O3	1.439819
O4	C22	1.206695
O5	C28	1.418163
O5	C25	1.322182
O6	C29	1.423475
O6	C26	1.317156
N7	C21	1.450937
N7	C17	1.350594
N7	N9	1.320307
N8	C22	1.369074
N8	H31	1.026229
N9	C19	1.315565
N10	C20	1.320567
N10	N12	1.307365
N11	C20	1.345697
N11	N14	1.288099
N12	C24	1.440677
N12	N14	1.303929
N13	C22	1.384556
N13	C23	1.377044
N13	H45	1.008839
N15	C25	1.324603
N15	C23	1.321950
N16	C26	1.328850
N16	C23	1.320897
C17	C18	1.385353
C18	C20	1.444187
C18	C19	1.400646
C19	H30	1.078093
C21	H33	1.086539
C21	H32	1.085121
C21	H34	1.084572
C24	H37	1.087303
C24	H35	1.087237
C24	H36	1.084967
C25	C27	1.389409
C26	C27	1.386651
C27	H38	1.078990
C28	H41	1.090438
C28	H40	1.090407
C28	H39	1.086835
C29	H43	1.090911
C29	H42	1.089202
C29	H44	1.086478

Total SCF energy

	Value	Units
Total Energy	-1826.96504295	Eh
Nuclear Repulsion	3209.02896795	Eh
Electronic Energy	-5035.99401090	Eh
One Electron Energy	-8882.78800975	Eh
Two Electron Energy	3846.79399885	Eh
Potential Energy	-3647.58863640	Eh
Kinetic Energy	1820.62359345	Eh
Virial Ratio	2.00348312
Dispersion correction	-0.025519084	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.26708	-7.69321	1.57388
y	-4.37611	2.96064	-1.41547
z	-5.84380	4.58145	-1.26235
μ [Debye]			6.26446

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1826.96504295	Eh
Final Single Point Energy	-1826.99056203
Nuclear Repulsion	3209.02896795	Eh
Dispersion correction	-0.025519084	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License