azimsulfuron_CONF30_octanol

Title:	azimsulfuron_CONF30_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427297
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_CONF30_octanol
S	-1.531479	1.570166	1.177324
O	-0.996390	1.132605	2.446191
O	-2.092849	2.893950	1.050221
O	-1.489523	1.912289	-1.735620
O	3.750233	0.007623	1.163312
O	4.804436	-0.041610	-3.355969
N	-3.951259	0.695757	0.158762
N	-0.280650	1.381438	0.109541
N	-4.655239	-0.397736	-0.064582
N	-1.736023	-3.082204	1.554115
N	-0.262141	-1.493816	1.185383
N	-0.512894	-3.462092	1.802417
N	0.657405	1.274376	-2.011134
N	0.377682	-2.538788	1.594905
N	2.191459	0.632066	-0.386146
N	2.727911	0.623887	-2.682752
C	-2.728576	0.396908	0.650122
C	-2.647835	-0.983688	0.741723
C	-3.894179	-1.417341	0.276886
C	-1.558686	-1.833714	1.166582
C	-4.559005	1.981353	-0.129258
C	-0.443114	1.552877	-1.239085
C	1.913279	0.822844	-1.663362
C	-0.167616	-4.776728	2.296325
C	3.414617	0.198483	-0.098175
C	3.940968	0.182846	-2.382465
C	4.358954	-0.057416	-1.078719
C	2.804711	0.311513	2.186985
C	4.405238	0.205096	-4.700963
H	-4.247569	-2.431131	0.172799
H	0.587010	0.938205	0.442591
H	-3.929292	2.567149	-0.790314
H	-4.752805	2.535329	0.785495
H	-5.501460	1.774998	-0.625189
H	0.198425	-4.703108	3.317374
H	0.598188	-5.214364	1.662058
H	-1.059030	-5.393312	2.271764
H	5.352213	-0.412183	-0.845406
H	1.920396	-0.321029	2.119248
H	2.510760	1.361615	2.165954
H	3.313854	0.107150	3.125225
H	4.152335	1.253315	-4.861741
H	3.558672	-0.416678	-4.992698
H	5.265267	-0.052642	-5.313637
H	0.510572	1.397872	-3.004480

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	1.757133
S1	N8	1.655401
S1	O2	1.444923
S1	O3	1.443501
O4	C22	1.212722
O5	C28	1.426277
O5	C25	1.319248
O6	C29	1.424511
O6	C26	1.320480
N7	C21	1.450885
N7	C17	1.351184
N7	N9	1.319544
N8	C22	1.369152
N8	H31	1.029666
N9	C19	1.317349
N10	C20	1.319226
N10	N12	1.304612
N11	C20	1.340490
N11	N14	1.291916
N12	C24	1.446178
N12	N14	1.299491
N13	C23	1.379147
N13	C22	1.372867
N13	H45	1.011705
N15	C25	1.329299
N15	C23	1.321008
N16	C26	1.325216
N16	C23	1.319987
C17	C18	1.385985
C18	C20	1.445439
C18	C19	1.399107
C19	H30	1.078651
C21	H33	1.086840
C21	H34	1.084782
C21	H32	1.084754
C24	H35	1.087174
C24	H36	1.086405
C24	H37	1.084158
C25	C27	1.385180
C26	C27	1.390033
C27	H38	1.080212
C28	H40	1.090671
C28	H39	1.089363
C28	H41	1.086869
C29	H42	1.090217
C29	H43	1.090131
C29	H44	1.086944

Solvation input


CPCM Dielectric	-0.03810125Eh
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	-1826.98949778	Eh
Nuclear Repulsion	3198.27878013	Eh
Electronic Energy	-5025.26827792	Eh
One Electron Energy	-8862.14409650	Eh
Two Electron Energy	3836.87581858	Eh
Potential Energy	-3647.57345499	Eh
Kinetic Energy	1820.58395721	Eh
Virial Ratio	2.00351840
Dispersion correction	-0.025261005	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.85125	-6.11441	1.73684
y	-6.83649	4.28937	-2.54712
z	-4.00469	3.20528	-0.79941
μ [Debye]			8.09532

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1826.98949778	Eh
Final Single Point Energy	-1827.01475879
CPCM Dielectric	-0.03810125	Eh
Nuclear Repulsion	3198.27878013	Eh
Dispersion correction	-0.025261005	Eh

Report data

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