cinosulfuron_CONF72_octanol

Title:	cinosulfuron_CONF72_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426749
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_CONF72_octanol
S	-2.242097	-1.590434	-0.274174
O	-1.581233	0.640953	1.458919
O	-2.013523	-2.218958	1.012394
O	-2.844666	-2.360632	-1.341793
O	0.829984	2.263045	0.738145
O	-1.340516	-0.043816	-2.657897
O	2.902264	-1.656830	1.683406
O	5.257660	0.521797	-1.464286
N	-0.722329	-1.097053	-0.742538
N	0.835624	0.013628	-2.059245
N	3.076266	0.282066	-1.764205
N	1.814806	-0.864265	-0.145599
N	4.126880	-0.596319	0.160747
C	-3.162048	-0.101864	-0.085363
C	-2.724969	0.882030	0.813353
C	-4.335755	0.048647	-0.809958
C	-3.505212	2.027303	0.961826
C	-0.989427	1.654248	2.264615
C	-5.105546	1.185990	-0.644105
C	-4.682873	2.164286	0.243331
C	-0.291705	2.723749	1.447812
C	-0.483322	-0.364131	-1.867352
C	1.943236	-0.201687	-1.292107
C	1.981446	2.125839	1.531373
C	2.934464	-1.029681	0.534548
C	4.132039	0.045661	-0.994257
C	1.652985	-2.163781	2.156907
C	6.454092	0.340134	-0.706898
H	-4.649321	-0.719152	-1.502962
H	-3.215135	2.820325	1.636311
H	0.054158	-1.231123	-0.083540
H	-0.284908	1.127232	2.908698
H	-1.727444	2.113091	2.927940
H	-6.021749	1.306892	-1.204618
H	-5.272819	3.061321	0.378957
H	-0.974180	3.154644	0.710814
H	-0.021357	3.536026	2.137277
H	0.997477	0.541265	-2.907959
H	2.834269	1.977860	0.869290
H	2.182044	3.028552	2.121803
H	1.934685	1.281006	2.228581
H	0.925751	-1.365724	2.312324
H	1.870902	-2.632292	3.112313
H	1.242759	-2.911572	1.478254
H	6.690184	-0.715736	-0.578433
H	6.384917	0.817166	0.270331
H	7.239918	0.817286	-1.285771

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	1.760057
S1	N9	1.665078
S1	O3	1.450016
S1	O4	1.447793
O2	C18	1.423428
O2	C15	1.335292
O5	C21	1.405013
O5	C24	1.404956
O6	C22	1.209274
O7	C27	1.428951
O7	C25	1.309285
O8	C28	1.427616
O8	C26	1.309449
N9	C22	1.363637
N9	H31	1.027222
N10	C22	1.385331
N10	C23	1.364429
N10	H38	1.012380
N11	C26	1.327917
N11	C23	1.319337
N12	C23	1.330408
N12	C25	1.320453
N13	C25	1.322643
N13	C26	1.321438
C14	C15	1.402418
C14	C16	1.387544
C15	C17	1.393727
C16	C19	1.383342
C16	H29	1.080784
C17	C20	1.386321
C17	H30	1.080721
C18	C21	1.515855
C18	H33	1.093255
C18	H32	1.090383
C19	C20	1.386816
C19	H34	1.080842
C20	H35	1.082175
C21	H37	1.099202
C21	H36	1.092982
C24	H40	1.097150
C24	H41	1.096371
C24	H39	1.089752
C27	H42	1.090834
C27	H44	1.089976
C27	H43	1.086182
C28	H46	1.089643
C28	H45	1.089543
C28	H47	1.086412

Solvation input


CPCM Dielectric	-0.04868846Eh
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	-1781.75019273	Eh
Nuclear Repulsion	3143.34949342	Eh
Electronic Energy	-4925.09968615	Eh
One Electron Energy	-8693.75039653	Eh
Two Electron Energy	3768.65071038	Eh
Potential Energy	-3557.05173337	Eh
Kinetic Energy	1775.30154064	Eh
Virial Ratio	2.00363243
Dispersion correction	-0.029065958	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.19929	-7.51840	1.68089
y	15.01150	-12.20436	2.80714
z	15.55580	-12.84245	2.71335
μ [Debye]			10.80419

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.75019273	Eh
Final Single Point Energy	-1781.77925869
CPCM Dielectric	-0.04868846	Eh
Nuclear Repulsion	3143.34949342	Eh
Dispersion correction	-0.029065958	Eh

Report data

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