azimsulfuron_CONF8_octanol

Title:	azimsulfuron_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427280
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_CONF8_octanol
S	-2.092615	0.877680	-1.351493
O	-2.778199	2.080580	-1.758658
O	-2.002036	-0.238018	-2.264831
O	-1.071262	2.810089	0.590077
O	5.351897	0.796120	1.296722
O	2.953861	-1.141216	-2.172092
N	-3.812002	0.904312	0.814859
N	-0.525640	1.230314	-0.945727
N	-4.168622	0.208511	1.878105
N	-1.410913	-2.998698	1.242400
N	-0.387304	-1.680573	-0.184336
N	-0.311840	-3.520741	0.772839
N	1.079031	2.137971	0.469270
N	0.312588	-2.759397	-0.075498
N	3.216842	1.480863	0.873199
N	2.002939	0.496544	-0.892686
C	-2.794732	0.306315	0.157901
C	-2.478719	-0.850857	0.854850
C	-3.382585	-0.847253	1.923234
C	-1.443881	-1.833315	0.625406
C	-4.516007	2.139209	0.527090
C	-0.232620	2.109406	0.065412
C	2.142276	1.329354	0.122374
C	0.156662	-4.835590	1.142064
C	4.245670	0.697853	0.582320
C	3.039471	-0.287619	-1.170391
C	4.219886	-0.235639	-0.447091
C	5.396025	1.732228	2.369367
C	1.796253	-1.124922	-3.004289
H	-3.473834	-1.570030	2.718792
H	0.212375	0.571503	-1.235691
H	-5.207431	2.301025	1.347030
H	-5.076823	2.063186	-0.400453
H	-3.824707	2.973990	0.473387
H	0.244913	-4.899384	2.222939
H	1.127548	-4.991947	0.684374
H	-0.542365	-5.588042	0.785476
H	5.064291	-0.869912	-0.674249
H	5.273748	2.756871	2.017697
H	6.381890	1.622681	2.813783
H	4.637850	1.519528	3.123404
H	1.662730	-0.154761	-3.484629
H	0.893192	-1.390631	-2.456048
H	1.976491	-1.874574	-3.770398
H	1.262659	2.773193	1.234937

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	1.760027
S1	N8	1.656625
S1	O3	1.444705
S1	O2	1.443183
O4	C22	1.212250
O5	C28	1.424364
O5	C25	1.320517
O6	C29	1.425789
O6	C26	1.318849
N7	C21	1.450312
N7	C17	1.350567
N7	N9	1.319776
N8	C22	1.371519
N8	H31	1.030911
N9	C19	1.317015
N10	C20	1.319047
N10	N12	1.304215
N11	C20	1.339913
N11	N14	1.290564
N12	C24	1.443831
N12	N14	1.299704
N13	C23	1.380104
N13	C22	1.372715
N13	H45	1.011668
N15	C25	1.325218
N15	C23	1.319616
N16	C26	1.329071
N16	C23	1.320354
C17	C18	1.387317
C18	C20	1.445254
C18	C19	1.399440
C19	H30	1.078724
C21	H33	1.086568
C21	H34	1.085191
C21	H32	1.084690
C24	H37	1.087188
C24	H35	1.086346
C24	H36	1.084688
C25	C27	1.389877
C26	C27	1.385368
C27	H38	1.080242
C28	H41	1.090249
C28	H39	1.090191
C28	H40	1.086939
C29	H42	1.090765
C29	H43	1.089352
C29	H44	1.086916

Solvation input


CPCM Dielectric	-0.03852730Eh
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	-1826.98906784	Eh
Nuclear Repulsion	3234.73754330	Eh
Electronic Energy	-5061.72661114	Eh
One Electron Energy	-8934.96357826	Eh
Two Electron Energy	3873.23696711	Eh
Potential Energy	-3647.58971837	Eh
Kinetic Energy	1820.60065053	Eh
Virial Ratio	2.00350896
Dispersion correction	-0.026067680	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.00928	-7.57155	2.43773
y	-4.76254	2.89160	-1.87094
z	5.29294	-3.63208	1.66085
μ [Debye]			8.87862

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1826.98906784	Eh
Final Single Point Energy	-1827.01513552
CPCM Dielectric	-0.0385273	Eh
Nuclear Repulsion	3234.7375433	Eh
Dispersion correction	-0.026067680	Eh

Report data

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