azimsulfuron_CONF5_gas

Title:	azimsulfuron_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427322
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_CONF5_gas
S	-2.028111	0.756385	-1.324839
O	-2.679947	1.953550	-1.788704
O	-1.885474	-0.395091	-2.180805
O	-1.039476	2.699693	0.684590
O	3.123602	-1.068734	-2.164951
O	5.577404	1.277008	1.002326
N	-3.831872	0.898393	0.766996
N	-0.477083	1.105439	-0.839061
N	-4.284956	0.233967	1.814150
N	-1.724969	-3.153001	1.269310
N	-0.447816	-1.839342	0.051019
N	-0.608211	-3.725716	0.903078
N	1.126200	2.095123	0.522553
N	0.164275	-2.965627	0.177723
N	2.102802	0.491191	-0.847624
N	3.347507	1.690596	0.759562
C	-2.815417	0.243285	0.165497
C	-2.601226	-0.920953	0.884774
C	-3.561541	-0.861454	1.902416
C	-1.610182	-1.958337	0.718693
C	-4.432077	2.181359	0.452080
C	-0.204132	2.014026	0.147803
C	2.233968	1.385595	0.115682
C	-0.262814	-5.078122	1.259788
C	3.198473	-0.170767	-1.204080
C	4.431030	1.021377	0.395253
C	4.427410	0.054776	-0.602738
C	1.870217	-1.291415	-2.801883
C	5.595510	2.257888	2.026327
H	-3.734296	-1.576282	2.690724
H	0.265644	0.455970	-1.120401
H	-4.942203	2.149681	-0.506593
H	-3.674715	2.958505	0.433229
H	-5.149491	2.379392	1.241098
H	0.708902	-5.299118	0.830731
H	-1.005762	-5.766740	0.864732
H	-0.219295	-5.176802	2.341712
H	5.318012	-0.481223	-0.892112
H	2.057080	-2.055908	-3.550960
H	1.503864	-0.390066	-3.295276
H	1.115346	-1.647677	-2.102111
H	5.301360	3.239404	1.653409
H	6.623576	2.296816	2.376716
H	4.939032	1.990692	2.855026
H	1.301785	2.759754	1.260918

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	1.761881
S1	N8	1.662380
S1	O3	1.441846
S1	O2	1.439884
O4	C22	1.206681
O5	C28	1.423462
O5	C25	1.317279
O6	C29	1.418108
O6	C26	1.322142
N7	C21	1.451007
N7	C17	1.350610
N7	N9	1.320333
N8	C22	1.368917
N8	H31	1.025966
N9	C19	1.315700
N10	C20	1.320446
N10	N12	1.307393
N11	C20	1.345750
N11	N14	1.288110
N12	C24	1.440675
N12	N14	1.304074
N13	C22	1.384485
N13	C23	1.376998
N13	H45	1.008835
N15	C25	1.328813
N15	C23	1.321030
N16	C26	1.324612
N16	C23	1.321959
C17	C18	1.385167
C18	C20	1.444270
C18	C19	1.400479
C19	H30	1.078078
C21	H32	1.086410
C21	H33	1.085315
C21	H34	1.084642
C24	H36	1.087307
C24	H37	1.087286
C24	H35	1.084971
C25	C27	1.386639
C26	C27	1.389358
C27	H38	1.078983
C28	H40	1.090908
C28	H41	1.089235
C28	H39	1.086501
C29	H44	1.090458
C29	H42	1.090397
C29	H43	1.086834

Total SCF energy

	Value	Units
Total Energy	-1826.96524330	Eh
Nuclear Repulsion	3202.56418183	Eh
Electronic Energy	-5029.52942512	Eh
One Electron Energy	-8869.86882384	Eh
Two Electron Energy	3840.33939871	Eh
Potential Energy	-3647.58754003	Eh
Kinetic Energy	1820.62229673	Eh
Virial Ratio	2.00348394
Dispersion correction	-0.025377106	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.65222	-8.00025	1.65197
y	-4.09075	2.72133	-1.36941
z	4.86548	-3.74404	1.12144
μ [Debye]			6.15405

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1826.9652433	Eh
Final Single Point Energy	-1826.9906204
Nuclear Repulsion	3202.56418183	Eh
Dispersion correction	-0.025377106	Eh

Report data

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