cinosulfuron_CONF256_octanol

Title:	cinosulfuron_CONF256_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426787
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H19N5O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
cinosulfuron_CONF256_octanol
S	-2.251887	-1.493241	-0.089712
O	-1.525683	1.133014	1.022007
O	-1.949685	-1.836204	1.286173
O	-2.892132	-2.472354	-0.942503
O	0.678337	1.268488	2.879107
O	-1.465607	-0.445052	-2.779910
O	2.979189	-1.472903	1.527599
O	5.139426	0.512922	-1.875896
N	-0.763436	-1.102241	-0.722305
N	0.734334	-0.273566	-2.290861
N	2.974219	0.105107	-2.104381
N	1.802645	-0.881643	-0.322653
N	4.107271	-0.494320	-0.119223
C	-3.197888	-0.009458	-0.155162
C	-2.746828	1.156592	0.481864
C	-4.435858	-0.055405	-0.781490
C	-3.588418	2.267563	0.488462
C	-0.998434	2.345662	1.549125
C	-5.258103	1.057070	-0.770735
C	-4.828311	2.207807	-0.128565
C	0.467123	2.187292	1.841223
C	-0.575122	-0.607981	-1.978341
C	1.874731	-0.357957	-1.543522
C	1.992912	1.322299	3.376529
C	2.948402	-0.941881	0.332923
C	4.053682	0.020783	-1.334357
C	1.769690	-1.999559	2.082329
C	6.351030	0.505162	-1.120191
H	-4.760146	-0.959933	-1.276225
H	-3.294578	3.185717	0.976562
H	0.050386	-1.157628	-0.097509
H	-1.540693	2.632154	2.455687
H	-1.099988	3.154058	0.819082
H	-6.223124	1.021972	-1.256186
H	-5.463682	3.083335	-0.104982
H	1.006376	1.892343	0.930771
H	0.834964	3.186411	2.113567
H	0.854735	0.119134	-3.216232
H	2.747452	1.179193	2.594656
H	2.203193	2.282113	3.864352
H	2.110348	0.531298	4.116558
H	1.381575	-2.819036	1.477314
H	1.011014	-1.226184	2.197891
H	2.041739	-2.380316	3.062636
H	7.095264	0.972521	-1.758884
H	6.666310	-0.509425	-0.879242
H	6.251349	1.081335	-0.200795

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	C14	1.760913
S1	N9	1.663893
S1	O3	1.449831
S1	O4	1.447698
O2	C18	1.423503
O2	C15	1.335479
O5	C24	1.406567
O5	C21	1.402147
O6	C22	1.209141
O7	C27	1.431076
O7	C25	1.307740
O8	C28	1.427983
O8	C26	1.309315
N9	C22	1.362858
N9	H31	1.027494
N10	C22	1.387147
N10	C23	1.366068
N10	H38	1.012433
N11	C26	1.328641
N11	C23	1.318281
N12	C23	1.330400
N12	C25	1.321426
N13	C25	1.322015
N13	C26	1.320891
C14	C15	1.403186
C14	C16	1.388153
C15	C17	1.393762
C16	C19	1.383403
C16	H29	1.080785
C17	C20	1.386228
C17	H30	1.080551
C18	C21	1.502751
C18	H32	1.094521
C18	H33	1.093974
C19	C20	1.386109
C19	H34	1.080815
C20	H35	1.082036
C21	H37	1.098962
C21	H36	1.098504
C24	H40	1.097011
C24	H39	1.095963
C24	H41	1.089549
C27	H42	1.090055
C27	H43	1.089519
C27	H44	1.086273
C28	H47	1.089587
C28	H46	1.089424
C28	H45	1.086387

Solvation input


CPCM Dielectric	-0.04884168Eh
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	-1781.75546585	Eh
Nuclear Repulsion	3101.80717429	Eh
Electronic Energy	-4883.56264014	Eh
One Electron Energy	-8610.53825183	Eh
Two Electron Energy	3726.97561169	Eh
Potential Energy	-3557.05767364	Eh
Kinetic Energy	1775.30220779	Eh
Virial Ratio	2.00363502
Dispersion correction	-0.027191498	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.04552	-8.87515	2.17037
y	14.88012	-11.59688	3.28324
z	15.64612	-14.42173	1.22439
μ [Debye]			10.47680

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.75546585	Eh
Final Single Point Energy	-1781.78265735
CPCM Dielectric	-0.04884168	Eh
Nuclear Repulsion	3101.80717429	Eh
Dispersion correction	-0.027191498	Eh

Report data

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