azimsulfuron_CONF2_octanol

Title:	azimsulfuron_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427306
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_CONF2_octanol
S	-1.585326	1.687565	1.209901
O	-1.063845	1.258548	2.487750
O	-2.216095	2.980060	1.084834
O	-1.491502	2.097155	-1.692918
O	3.640091	-0.006942	1.263929
O	4.510892	-0.623990	-3.252597
N	-3.938433	0.690923	0.151035
N	-0.300299	1.588095	0.172221
N	-4.565017	-0.436552	-0.128997
N	-1.450922	-2.999649	1.330166
N	-0.115858	-1.267608	1.117993
N	-0.201826	-3.292193	1.570285
N	0.629987	1.369696	-1.944700
N	0.608479	-2.282491	1.453021
N	2.132741	0.697450	-0.303262
N	2.573864	0.390403	-2.599330
C	-2.699314	0.454105	0.633739
C	-2.524012	-0.921522	0.660644
C	-3.736013	-1.416603	0.167166
C	-1.377426	-1.713651	1.045619
C	-4.631724	1.944625	-0.085289
C	-0.458356	1.717811	-1.184702
C	1.832941	0.795811	-1.585360
C	0.239609	-4.610231	1.963394
C	3.289166	0.116133	-0.001782
C	3.724682	-0.187180	-2.285602
C	4.151771	-0.362657	-0.974542
C	2.810666	0.557796	2.276813
C	4.080626	-0.486758	-4.603891
H	-4.018955	-2.445667	0.010540
H	0.553381	1.120811	0.511192
H	-4.063552	2.579222	-0.758043
H	-4.821564	2.468441	0.847431
H	-5.579223	1.690850	-0.548362
H	-0.072475	-5.337089	1.218515
H	-0.188254	-4.866679	2.929256
H	1.322104	-4.598212	2.033534
H	5.092008	-0.835386	-0.730747
H	3.329995	0.375919	3.214210
H	1.833028	0.078990	2.317321
H	2.687977	1.633329	2.143508
H	3.153321	-1.029552	-4.788765
H	4.873587	-0.919118	-5.208689
H	3.946167	0.558419	-4.882863
H	0.477473	1.447448	-2.941891

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	1.759078
S1	N8	1.654681
S1	O2	1.445301
S1	O3	1.443626
O4	C22	1.212261
O5	C28	1.425766
O5	C25	1.319212
O6	C29	1.424766
O6	C26	1.320609
N7	C21	1.451988
N7	C17	1.350741
N7	N9	1.319934
N8	C22	1.372242
N8	H31	1.030546
N9	C19	1.317369
N10	C20	1.319151
N10	N12	1.305174
N11	C20	1.340055
N11	N14	1.291083
N12	C24	1.444515
N12	N14	1.299940
N13	C23	1.380423
N13	C22	1.372323
N13	H45	1.011779
N15	C25	1.328961
N15	C23	1.320352
N16	C26	1.325296
N16	C23	1.319643
C17	C18	1.387013
C18	C20	1.445799
C18	C19	1.399133
C19	H30	1.078685
C21	H33	1.086457
C21	H32	1.085417
C21	H34	1.084709
C24	H36	1.087070
C24	H35	1.086537
C24	H37	1.084832
C25	C27	1.385492
C26	C27	1.389991
C27	H38	1.080257
C28	H41	1.090685
C28	H40	1.089345
C28	H39	1.086966
C29	H42	1.090274
C29	H44	1.090092
C29	H43	1.086970

Solvation input


CPCM Dielectric	-0.03838901Eh
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	-1826.98927197	Eh
Nuclear Repulsion	3230.48102215	Eh
Electronic Energy	-5057.47029412	Eh
One Electron Energy	-8926.48938491	Eh
Two Electron Energy	3869.01909080	Eh
Potential Energy	-3647.57161779	Eh
Kinetic Energy	1820.58234582	Eh
Virial Ratio	2.00351916
Dispersion correction	-0.026012394	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.94354	-6.07228	1.87126
y	-7.93749	5.20757	-2.72992
z	-4.24097	3.34207	-0.89890
μ [Debye]			8.71733

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1826.98927197	Eh
Final Single Point Energy	-1827.01528436
CPCM Dielectric	-0.03838901	Eh
Nuclear Repulsion	3230.48102215	Eh
Dispersion correction	-0.026012394	Eh

Report data

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