azimsulfuron_CONF39_water

Title:	azimsulfuron_CONF39_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427252
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_CONF39_water
S	-2.235020	0.992703	-1.427211
O	-2.901730	2.248272	-1.683763
O	-2.192132	-0.014398	-2.463011
O	-1.135564	2.671778	0.694915
O	4.900855	-0.255239	1.511802
O	2.667720	-1.214617	-2.439730
N	-4.030363	0.675469	0.648465
N	-0.652029	1.257025	-1.013805
N	-4.219789	0.023790	1.782278
N	-0.258873	-1.695308	1.710228
N	-0.580560	-1.867913	-0.459666
N	0.688773	-2.364017	1.110680
N	0.953852	1.827138	0.570825
N	0.523034	-2.476398	-0.173944
N	2.931631	0.805170	1.038464
N	1.804638	0.319342	-0.978110
C	-2.877777	0.299950	0.056901
C	-2.292940	-0.662634	0.863660
C	-3.185511	-0.779336	1.933461
C	-1.051544	-1.389121	0.701075
C	-5.007359	1.666466	0.234856
C	-0.330963	1.972614	0.116860
C	1.936966	0.937018	0.182068
C	1.825092	-2.927168	1.806371
C	3.877191	-0.061700	0.698915
C	2.753547	-0.557099	-1.299103
C	3.842718	-0.797882	-0.479101
C	4.959805	0.470084	2.738933
C	1.565571	-0.963078	-3.310040
H	-3.111799	-1.430189	2.789619
H	0.080090	0.657589	-1.424028
H	-4.601057	2.669929	0.322384
H	-5.857639	1.568028	0.899903
H	-5.337485	1.486695	-0.783225
H	2.345800	-2.147706	2.355221
H	2.488853	-3.370779	1.072824
H	1.486762	-3.690181	2.502034
H	4.613797	-1.507859	-0.739298
H	5.008655	1.544951	2.569718
H	5.873372	0.143270	3.227125
H	4.109839	0.243318	3.381915
H	1.533873	0.078711	-3.628511
H	0.616042	-1.239386	-2.851545
H	1.730324	-1.593362	-4.179154
H	1.142864	2.323174	1.432184

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	1.759441
S1	N8	1.657296
S1	O3	1.445328
S1	O2	1.444567
O4	C22	1.212584
O5	C28	1.426681
O5	C25	1.321412
O6	C29	1.426690
O6	C26	1.319366
N7	C21	1.451781
N7	C17	1.348858
N7	N9	1.321401
N8	C22	1.376065
N8	H31	1.031312
N9	C19	1.318180
N10	C20	1.319268
N10	N12	1.305627
N11	C20	1.341040
N11	N14	1.292212
N12	C24	1.446494
N12	N14	1.300138
N13	C23	1.382013
N13	C22	1.370400
N13	H45	1.011789
N15	C25	1.326967
N15	C23	1.319150
N16	C26	1.331020
N16	C23	1.321002
C17	C18	1.385447
C18	C20	1.447509
C18	C19	1.398133
C19	H30	1.077984
C21	H32	1.086131
C21	H34	1.085260
C21	H33	1.083953
C24	H37	1.086556
C24	H35	1.086248
C24	H36	1.084187
C25	C27	1.389559
C26	C27	1.384440
C27	H38	1.079969
C28	H41	1.089629
C28	H39	1.089201
C28	H40	1.086160
C29	H43	1.090032
C29	H42	1.089841
C29	H44	1.086168

Solvation input


CPCM Dielectric	-0.05039128Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1826.98927901	Eh
Nuclear Repulsion	3340.58953822	Eh
Electronic Energy	-5167.57881723	Eh
One Electron Energy	-9145.90716844	Eh
Two Electron Energy	3978.32835121	Eh
Potential Energy	-3647.56482449	Eh
Kinetic Energy	1820.57554549	Eh
Virial Ratio	2.00352292
Dispersion correction	-0.030978775	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.63905	-8.34613	3.29292
y	-3.99736	2.61538	-1.38198
z	6.46468	-4.39419	2.07048
μ [Debye]			10.49245

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1826.98927901	Eh
Final Single Point Energy	-1827.02025778
CPCM Dielectric	-0.05039128	Eh
Nuclear Repulsion	3340.58953822	Eh
Dispersion correction	-0.030978775	Eh

Report data

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