azimsulfuron_CONF28_gas

Title:	azimsulfuron_CONF28_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427343
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_CONF28_gas
S	-2.016555	0.810628	-1.315125
O	-2.663018	2.019860	-1.753548
O	-1.878223	-0.322967	-2.195335
O	-1.019881	2.717140	0.724462
O	5.574536	1.217538	1.086344
O	3.133215	-1.046477	-2.148796
N	-3.802794	0.925557	0.794635
N	-0.463417	1.142272	-0.820952
N	-4.262465	0.236490	1.822450
N	-1.801266	-3.196998	1.108743
N	-0.470182	-1.851580	-0.012357
N	-0.694430	-3.779134	0.724844
N	1.141416	2.100191	0.563191
N	0.108495	-3.000726	0.056668
N	3.354095	1.665051	0.820081
N	2.114520	0.506561	-0.821222
C	-2.806040	0.268336	0.162879
C	-2.611698	-0.923397	0.841404
C	-3.562126	-0.876614	1.868738
C	-1.646000	-1.976601	0.629697
C	-4.383714	2.226306	0.520761
C	-0.187256	2.033604	0.180589
C	2.245096	1.383688	0.157913
C	-0.380876	-5.158976	1.007891
C	4.433317	0.986904	0.459973
C	3.206033	-0.165267	-1.172544
C	4.429583	0.034454	-0.551418
C	5.592426	2.186073	2.122088
C	1.886787	-1.241286	-2.807946
H	-3.743969	-1.613017	2.634985
H	0.275914	0.493508	-1.112114
H	-4.929644	2.219890	-0.418938
H	-3.610514	2.986601	0.484680
H	-5.067177	2.429343	1.338297
H	-1.213842	-5.585099	1.555956
H	0.523636	-5.220564	1.607992
H	-0.235787	-5.705306	0.079055
H	5.316572	-0.509807	-0.836374
H	6.614120	2.200617	2.492316
H	4.914934	1.923341	2.935055
H	5.325125	3.177357	1.754748
H	2.072914	-2.000660	-3.562404
H	1.543655	-0.328430	-3.296917
H	1.115132	-1.592879	-2.124501
H	1.316126	2.751673	1.313342

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	1.761211
S1	N8	1.663260
S1	O3	1.441854
S1	O2	1.439573
O4	C22	1.206766
O5	C28	1.418149
O5	C25	1.322087
O6	C29	1.423380
O6	C26	1.317157
N7	C21	1.450663
N7	C17	1.350768
N7	N9	1.320043
N8	C22	1.368876
N8	H31	1.025807
N9	C19	1.315909
N10	C20	1.320213
N10	N12	1.308185
N11	C20	1.345515
N11	N14	1.288475
N12	C24	1.443051
N12	N14	1.302715
N13	C22	1.384264
N13	C23	1.376857
N13	H45	1.008801
N15	C25	1.324493
N15	C23	1.321934
N16	C26	1.328977
N16	C23	1.321025
C17	C18	1.385060
C18	C20	1.444518
C18	C19	1.400328
C19	H30	1.078189
C21	H32	1.086791
C21	H33	1.084983
C21	H34	1.084763
C24	H37	1.087319
C24	H36	1.087224
C24	H35	1.084338
C25	C27	1.389276
C26	C27	1.386636
C27	H38	1.078967
C28	H41	1.090428
C28	H40	1.090385
C28	H39	1.086802
C29	H43	1.090935
C29	H44	1.089113
C29	H42	1.086508

Total SCF energy

	Value	Units
Total Energy	-1826.96447687	Eh
Nuclear Repulsion	3200.79182211	Eh
Electronic Energy	-5027.75629898	Eh
One Electron Energy	-8866.34185579	Eh
Two Electron Energy	3838.58555681	Eh
Potential Energy	-3647.58844252	Eh
Kinetic Energy	1820.62396565	Eh
Virial Ratio	2.00348260
Dispersion correction	-0.025333019	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.53070	-7.92543	1.60527
y	-4.32552	2.88728	-1.43824
z	4.73775	-3.66013	1.07762
μ [Debye]			6.12499

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1826.96447687	Eh
Final Single Point Energy	-1826.98980989
Nuclear Repulsion	3200.79182211	Eh
Dispersion correction	-0.025333019	Eh

Report data

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