azimsulfuron_CONF36_octanol

Title:	azimsulfuron_CONF36_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427292
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_CONF36_octanol
S	-2.126053	1.716656	0.605415
O	-1.961788	1.606324	2.035811
O	-2.817667	2.855264	0.050161
O	-1.254281	1.645189	-2.188944
O	4.878269	-1.098977	-1.497737
O	2.955844	0.624059	2.356832
N	-4.042806	0.205548	-0.685168
N	-0.592663	1.620776	-0.017142
N	-4.332736	-1.023710	-1.070556
N	-0.606070	-2.704864	0.170272
N	-0.407250	-0.993639	1.535642
N	0.468849	-2.769548	0.907099
N	0.883714	1.082395	-1.733486
N	0.610702	-1.766842	1.721801
N	2.892458	0.018782	-1.624029
N	1.914220	0.885907	0.339133
C	-2.870279	0.245995	-0.017677
C	-2.379371	-1.050765	0.028877
C	-3.346064	-1.792548	-0.659787
C	-1.149084	-1.573196	0.580674
C	-4.962751	1.274114	-1.028855
C	-0.380634	1.475276	-1.368056
C	1.944242	0.651917	-0.960459
C	1.430060	-3.843753	0.812139
C	3.903313	-0.440536	-0.898968
C	2.932558	0.418235	1.055916
C	3.984284	-0.274626	0.478400
C	4.793029	-1.329518	-2.901335
C	1.905557	1.371865	2.966050
H	-3.353142	-2.853408	-0.854653
H	0.186276	1.400236	0.619813
H	-4.511688	1.959406	-1.740898
H	-5.281094	1.816095	-0.143292
H	-5.827680	0.804424	-1.484701
H	2.234108	-3.641628	1.511931
H	1.825915	-3.891338	-0.199092
H	0.952735	-4.787452	1.062532
H	4.810681	-0.657219	1.059419
H	5.681209	-1.900751	-3.158358
H	4.790047	-0.397152	-3.465777
H	3.907089	-1.909279	-3.161536
H	2.168758	1.440806	4.018342
H	0.942848	0.868605	2.876657
H	1.835684	2.378652	2.552468
H	0.993915	0.930885	-2.727983

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	1.762090
S1	N8	1.657726
S1	O2	1.444018
S1	O3	1.443283
O4	C22	1.210779
O5	C28	1.424957
O5	C25	1.320079
O6	C29	1.425996
O6	C26	1.317303
N7	C21	1.451294
N7	C17	1.349815
N7	N9	1.320477
N8	C22	1.375171
N8	H31	1.030095
N9	C19	1.316573
N10	C20	1.320593
N10	N12	1.304818
N11	C20	1.340958
N11	N14	1.291791
N12	C24	1.444597
N12	N14	1.299723
N13	C23	1.381160
N13	C22	1.373488
N13	H45	1.011990
N15	C25	1.326090
N15	C23	1.319204
N16	C26	1.330228
N16	C23	1.320830
C17	C18	1.387352
C18	C20	1.446036
C18	C19	1.399641
C19	H30	1.078632
C21	H32	1.086319
C21	H33	1.085959
C21	H34	1.084669
C24	H36	1.086993
C24	H37	1.086786
C24	H35	1.084922
C25	C27	1.389685
C26	C27	1.385536
C27	H38	1.080228
C28	H41	1.090283
C28	H40	1.089913
C28	H39	1.086845
C29	H44	1.090666
C29	H43	1.089986
C29	H42	1.086897

Solvation input


CPCM Dielectric	-0.04133070Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1826.98585883	Eh
Nuclear Repulsion	3304.99711658	Eh
Electronic Energy	-5131.98297542	Eh
One Electron Energy	-9074.98634400	Eh
Two Electron Energy	3943.00336858	Eh
Potential Energy	-3647.56752978	Eh
Kinetic Energy	1820.58167095	Eh
Virial Ratio	2.00351766
Dispersion correction	-0.028671567	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.83708	-8.00455	2.83253
y	-7.98137	5.43781	-2.54357
z	-3.00390	2.28816	-0.71575
μ [Debye]			9.84607

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1826.98585883	Eh
Final Single Point Energy	-1827.0145304
CPCM Dielectric	-0.0413307	Eh
Nuclear Repulsion	3304.99711658	Eh
Dispersion correction	-0.028671567	Eh

Report data

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